Name Tetrahedral Linker_Type Linker_Degree Linker_ID Net Number_of_Nets Interpenetration_Type D_i(A) D_f(A) D_if(A) Density(g/cm3) ASA(m2/cm3) ASA(m2/g) AV(cm3/cm3) AV(cm3/g) WVF(cm3/cm3) WVF(cm3/g) SMILES Loading_1_bar(cm3_STP/cm3) Loading_5.8_bar(cm3_STP/cm3) Loading_35_bar(cm3_STP/cm3) Loading_65_bar(cm3_STP/cm3) Deliverable_capacity_35_to_1_bar(cm3_STP/cm3) Deliverable_capacity_65_to_5.8_bar(cm3_STP/cm3) TAM_with_aldehyde_bor_002_02-net_max-sym TAM aldehyde 3 2 bor 2 max-symmetry 12.39324 3.82885 12.39320 0.489187 2512.33 5135.72 0.281525 0.575496 0.0891 0.182139 O=Cc1cc(C=O)c(c(c1)C=O)O 9.746910 53.415627 177.051535 216.688040 167.305 163.272 TAM_with_aldehyde_bor_002_02-net TAM aldehyde 3 2 bor 2 close-packed 14.77812 12.20900 14.06276 0.489187 1835.12 3751.38 0.416675 0.851771 0.125275 0.256088 O=Cc1cc(C=O)c(c(c1)C=O)O 7.884487 41.036883 149.526420 196.425119 141.642 155.388 TAM_with_aldehyde_bor_002_03-net TAM aldehyde 3 2 bor 3 close-packed 13.15933 12.20900 13.11283 0.73378 1552.14 2115.26 0.220925 0.301078 0.0595 0.081087 O=Cc1cc(C=O)c(c(c1)C=O)O 17.349683 59.045885 146.022561 175.298159 128.673 116.252 TAM_with_aldehyde_bor_002 TAM aldehyde 3 2 bor 1 none 18.08220 12.28400 17.98566 0.244593 1605.17 6562.59 0.629775 2.57478 0.141275 0.577591 O=Cc1cc(C=O)c(c(c1)C=O)O 3.002828 16.948675 100.067603 163.210269 97.0648 146.262 TAM_with_aldehyde_bor_003_02-net_max-sym TAM aldehyde 3 3 bor 2 max-symmetry 13.67590 4.29093 13.67590 0.463989 2789.17 6011.28 0.2913 0.627816 0.0813 0.17522 O=Cc1cc(C=O)cc(c1)C=O 9.077890 50.760233 177.545911 219.156913 168.468 168.397 TAM_with_aldehyde_bor_003_02-net TAM aldehyde 3 3 bor 2 close-packed 15.02114 12.29934 14.19260 0.463989 1821.71 3926.2 0.43105 0.929008 0.122375 0.263745 O=Cc1cc(C=O)cc(c1)C=O 7.288255 38.019500 143.562649 191.847644 136.274 153.828 TAM_with_aldehyde_bor_003_03-net TAM aldehyde 3 3 bor 3 close-packed 12.99700 12.29936 12.99700 0.695984 1605.95 2307.46 0.2338 0.335927 0.064 0.0919561 O=Cc1cc(C=O)cc(c1)C=O 16.308314 56.760314 143.302894 173.082776 126.995 116.322 TAM_with_aldehyde_bor_003 TAM aldehyde 3 3 bor 1 none 18.34449 12.30995 18.24196 0.231995 1586.73 6839.5 0.638025 2.75017 0.138225 0.595811 O=Cc1cc(C=O)cc(c1)C=O 2.863896 16.222834 96.451928 158.436526 93.588 142.214 TAM_with_aldehyde_bor_004_02-net_max-sym TAM aldehyde 3 4 bor 2 max-symmetry 16.05527 6.99307 15.96649 0.290699 2145.2 7379.47 0.536925 1.84701 0.17545 0.603546 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O 3.757231 21.895336 120.121473 183.585742 116.364 161.69 TAM_with_aldehyde_bor_004_02-net TAM aldehyde 3 4 bor 2 close-packed 22.13927 18.11157 20.77675 0.290699 1349.34 4641.7 0.6161 2.11938 0.111825 0.384677 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O 3.561611 19.709121 95.876400 148.997312 92.3148 129.288 TAM_with_aldehyde_bor_004_03-net TAM aldehyde 3 4 bor 3 close-packed 19.34120 18.08532 19.34120 0.436048 1606.76 3684.82 0.46905 1.07568 0.104325 0.239251 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O 7.384983 33.872903 119.892812 165.090876 112.508 131.218 TAM_with_aldehyde_bor_004_04-net TAM aldehyde 3 4 bor 4 close-packed 19.08409 18.06863 19.08409 0.581398 1558.12 2679.95 0.329975 0.567555 0.063375 0.109005 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O 15.768754 49.123071 124.219846 158.521575 108.451 109.399 TAM_with_aldehyde_bor_004 TAM aldehyde 3 4 bor 1 none 25.97891 18.26431 25.97891 0.145349 1078.52 7420.21 0.7664 5.27281 0.10385 0.714485 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O 1.959121 11.382838 65.574573 116.553431 63.6155 105.171 TAM_with_aldehyde_bor_005_02-net_max-sym TAM aldehyde 3 5 bor 2 max-symmetry 12.22075 3.92219 12.22075 0.585572 2272.3 3880.49 0.247675 0.422963 0.081725 0.139564 O=Cc1c(Cl)c(C=O)c(c(c1Cl)C=O)Cl 11.484439 60.570635 178.373141 212.573036 166.889 152.002 TAM_with_aldehyde_bor_005_02-net TAM aldehyde 3 5 bor 2 close-packed 13.78953 9.75703 13.05617 0.585572 1823.19 3113.53 0.375975 0.642065 0.119175 0.203519 O=Cc1c(Cl)c(C=O)c(c(c1Cl)C=O)Cl 8.438235 42.334549 143.110705 185.445700 134.672 143.111 TAM_with_aldehyde_bor_005_03-net TAM aldehyde 3 5 bor 3 close-packed 10.98197 9.75703 10.98197 0.878358 1248.97 1421.94 0.183925 0.209397 0.058325 0.0664023 O=Cc1c(Cl)c(C=O)c(c(c1Cl)C=O)Cl 12.242750 44.933704 112.258029 135.365477 100.015 90.4318 TAM_with_aldehyde_bor_005 TAM aldehyde 3 5 bor 1 none 17.99843 12.04807 17.99843 0.292786 1675.38 5722.19 0.604225 2.06371 0.1404 0.479531 O=Cc1c(Cl)c(C=O)c(c(c1Cl)C=O)Cl 3.315132 18.723663 105.634148 167.354500 102.319 148.631 TAM_with_aldehyde_bor_006_02-net_max-sym TAM aldehyde 3 6 bor 2 max-symmetry 9.08481 3.08914 9.08480 0.65668 0 0 0 0 0 0 O=CC(C=O)C=O 9.342550 45.348666 120.413347 140.823049 111.071 95.4744 TAM_with_aldehyde_bor_006_02-net TAM aldehyde 3 6 bor 2 close-packed 10.33737 8.60713 10.30448 0.65668 1161.37 1768.55 0.1556 0.236949 0.049725 0.0757218 O=CC(C=O)C=O 4.995425 25.259046 86.829663 109.198167 81.8342 83.9391 TAM_with_aldehyde_bor_006 TAM aldehyde 3 6 bor 1 none 12.38832 9.39924 12.38832 0.32834 2090 6365.35 0.499025 1.51984 0.166225 0.506259 O=CC(C=O)C=O 4.352313 24.452794 129.616163 189.197275 125.264 164.744 TAM_with_aldehyde_ctn_002 TAM aldehyde 3 2 ctn 1 none 13.07603 11.78689 12.99528 0.254918 1680.34 6591.67 0.617475 2.42225 0.14745 0.578421 O=Cc1cc(C=O)c(c(c1)C=O)O 3.005060 17.115306 103.209902 170.776771 100.205 153.661 TAM_with_aldehyde_ctn_003 TAM aldehyde 3 3 ctn 1 none 13.09403 11.83206 12.66107 0.245193 1676.17 6836.13 0.62215 2.53739 0.14675 0.598507 O=Cc1cc(C=O)cc(c1)C=O 2.904394 16.585848 100.271119 167.118037 97.3667 150.532 TAM_with_aldehyde_ctn_004 TAM aldehyde 3 4 ctn 1 none 19.18513 15.60503 19.13090 0.160273 1195.06 7456.38 0.741325 4.62539 0.117 0.730004 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O 2.030461 11.327703 69.354193 122.916997 67.3237 111.589 TAM_with_aldehyde_ctn_005 TAM aldehyde 3 5 ctn 1 none 12.61122 11.04199 12.49618 0.310249 1783.79 5749.54 0.58055 1.87124 0.151475 0.488238 O=Cc1c(Cl)c(C=O)c(c(c1Cl)C=O)Cl 3.314045 18.706020 109.791992 174.850233 106.478 156.144 TAM_with_aldehyde_ctn_006 TAM aldehyde 3 6 ctn 1 none 10.05161 8.89160 10.03284 0.333431 2132.51 6395.66 0.4949 1.48426 0.172875 0.518473 O=CC(C=O)C=O 4.138883 24.143699 135.113640 197.061579 130.975 172.918 TAM_with_aldehyde_dia_001_02-net_max-sym TAM aldehyde 2 1 dia 2 max-symmetry 13.78424 11.52271 12.38452 0.177229 1540 8689.32 0.683575 3.85702 0.154125 0.869638 O=CCCCCC=O 2.073439 11.682184 72.624745 130.029489 70.5513 118.347 TAM_with_aldehyde_dia_001_02-net TAM aldehyde 2 1 dia 2 close-packed 24.45524 20.91341 24.45524 0.177229 975.903 5506.46 0.743925 4.19754 0.088825 0.501188 O=CCCCCC=O 2.334492 12.721042 69.285725 116.263002 66.9512 103.542 TAM_with_aldehyde_dia_001_03-net_max-sym TAM aldehyde 2 1 dia 3 max-symmetry 11.62921 11.02880 11.53597 0.265843 2313.67 8703.14 0.526675 1.98115 0.166375 0.625839 O=CCCCCC=O 3.402539 19.135676 107.842225 169.243491 104.44 150.108 TAM_with_aldehyde_dia_001_03-net TAM aldehyde 2 1 dia 3 close-packed 20.38742 17.58842 20.08512 0.265843 1185.56 4459.63 0.649675 2.44383 0.09835 0.369955 O=CCCCCC=O 3.850935 19.837867 88.337311 136.457617 84.4864 116.62 TAM_with_aldehyde_dia_001_04-net_max-sym TAM aldehyde 2 1 dia 4 max-symmetry 12.78371 9.38300 11.96855 0.354458 2486.46 7014.84 0.38935 1.09844 0.114075 0.32183 O=CCCCCC=O 4.594996 25.254367 120.305675 171.871115 115.711 146.617 TAM_with_aldehyde_dia_001_04-net TAM aldehyde 2 1 dia 4 close-packed 16.45848 13.87634 16.45848 0.354458 1388.75 3917.94 0.5555 1.56718 0.10975 0.309628 O=CCCCCC=O 5.660888 28.007881 107.530749 156.370911 101.87 128.363 TAM_with_aldehyde_dia_001_05-net_max-sym TAM aldehyde 2 1 dia 5 max-symmetry 10.68622 10.19345 10.53807 0.443072 2055.94 4640.19 0.320325 0.722963 0.10135 0.228744 O=CCCCCC=O 5.171219 28.187009 121.878512 164.299301 116.707 136.112 TAM_with_aldehyde_dia_001_05-net TAM aldehyde 2 1 dia 5 close-packed 12.51799 11.36394 12.10288 0.443072 1592.17 3593.49 0.4625 1.04385 0.120425 0.271795 O=CCCCCC=O 7.485292 36.828968 129.338960 177.222894 121.854 140.394 TAM_with_aldehyde_dia_001_06-net_max-sym TAM aldehyde 2 1 dia 6 max-symmetry 10.25713 9.45349 10.20115 0.531687 1784.5 3356.3 0.283725 0.533632 0.092375 0.17374 O=CCCCCC=O 6.316338 33.740452 126.978709 164.249457 120.662 130.509 TAM_with_aldehyde_dia_001_06-net TAM aldehyde 2 1 dia 6 close-packed 11.83648 11.36394 11.81945 0.531687 1800.18 3385.78 0.367725 0.69162 0.112275 0.211168 O=CCCCCC=O 9.662168 48.099032 153.249476 192.376359 143.587 144.277 TAM_with_aldehyde_dia_001_07-net_max-sym TAM aldehyde 2 1 dia 7 max-symmetry 10.13368 9.78661 10.13368 0.620301 1675.04 2700.36 0.26105 0.420844 0.0852 0.137353 O=CCCCCC=O 7.822753 40.081679 130.839939 161.206800 123.017 121.125 TAM_with_aldehyde_dia_001_07-net TAM aldehyde 2 1 dia 7 close-packed 11.74372 11.36394 11.74372 0.620301 1634.97 2635.77 0.292675 0.471827 0.084625 0.136426 O=CCCCCC=O 11.990595 58.938345 158.090589 187.798981 146.1 128.861 TAM_with_aldehyde_dia_001 TAM aldehyde 2 1 dia 1 none 28.89473 24.32240 28.89473 0.0886144 770.831 8698.71 0.84045 9.48435 0.0767 0.865547 O=CCCCCC=O 1.463774 8.357125 50.655949 92.245416 49.1922 83.8883 TAM_with_aldehyde_dia_002_02-net_max-sym TAM aldehyde 2 2 dia 2 max-symmetry 10.83561 8.63769 10.29697 0.345448 2382.66 6897.31 0.452725 1.31054 0.1611 0.466351 O=Cc1ccccc1C=O 4.430037 24.848154 136.165559 195.945577 131.736 171.097 TAM_with_aldehyde_dia_002_02-net TAM aldehyde 2 2 dia 2 close-packed 15.71898 11.28856 15.61042 0.345448 1679.16 4860.81 0.518025 1.49957 0.1369 0.396297 O=Cc1ccccc1C=O 4.159854 22.110041 106.654780 161.665151 102.495 139.555 TAM_with_aldehyde_dia_002_03-net_max-sym TAM aldehyde 2 2 dia 3 max-symmetry 9.60859 8.12336 9.60859 0.518172 2429.54 4688.68 0.2604 0.502535 0.08695 0.167801 O=Cc1ccccc1C=O 9.874823 51.114770 165.971896 200.332493 156.097 149.218 TAM_with_aldehyde_dia_002_03-net TAM aldehyde 2 2 dia 3 close-packed 11.09841 8.15717 11.06429 0.518172 2015.18 3889.01 0.323925 0.62513 0.11675 0.225311 O=Cc1ccccc1C=O 7.885402 39.976660 146.604026 187.066618 138.719 147.09 TAM_with_aldehyde_dia_002_04-net_max-sym TAM aldehyde 2 2 dia 4 max-symmetry 9.03125 8.41647 9.01339 0.690897 1714.77 2481.95 0.178475 0.258324 0.064475 0.0933208 O=Cc1ccccc1C=O 13.779246 61.758663 146.612832 169.434926 132.834 107.676 TAM_with_aldehyde_dia_002 TAM aldehyde 2 2 dia 1 none 20.02653 16.23880 20.02653 0.172724 1274.02 7376.05 0.720125 4.16922 0.12205 0.706618 O=Cc1ccccc1C=O 2.139598 12.237457 70.310188 122.671507 68.1706 110.434 TAM_with_aldehyde_dia_003_02-net_max-sym TAM aldehyde 2 3 dia 2 max-symmetry 13.73319 11.18414 13.17606 0.229217 1825.2 7962.73 0.618475 2.6982 0.166175 0.724967 O=Cc1cccc(c1)C=O 2.692038 15.063589 93.216837 157.502294 90.5248 142.439 TAM_with_aldehyde_dia_003_02-net TAM aldehyde 2 3 dia 2 close-packed 21.66166 16.59683 21.66166 0.229217 1287.64 5617.55 0.658125 2.87118 0.11125 0.485347 O=Cc1cccc(c1)C=O 2.779205 14.884252 78.150382 127.959890 75.3712 113.076 TAM_with_aldehyde_dia_003_03-net_max-sym TAM aldehyde 2 3 dia 3 max-symmetry 11.94596 10.62799 11.76732 0.343826 2269.25 6600 0.4563 1.32712 0.1561 0.454009 O=Cc1cccc(c1)C=O 4.698055 26.075420 133.258829 191.260336 128.561 165.185 TAM_with_aldehyde_dia_003_03-net TAM aldehyde 2 3 dia 3 close-packed 17.15686 12.21384 16.93754 0.343826 1619.73 4710.9 0.508725 1.4796 0.119325 0.34705 O=Cc1cccc(c1)C=O 4.263810 21.863443 98.072339 148.619333 93.8085 126.756 TAM_with_aldehyde_dia_003_04-net_max-sym TAM aldehyde 2 3 dia 4 max-symmetry 11.70890 9.89131 11.35112 0.458435 2296.8 5010.1 0.343175 0.74858 0.1078 0.235148 O=Cc1cccc(c1)C=O 7.504454 40.470239 157.209375 199.332220 149.705 158.862 TAM_with_aldehyde_dia_003_04-net TAM aldehyde 2 3 dia 4 close-packed 12.42512 9.35368 12.42512 0.458435 1929.04 4207.89 0.362975 0.79177 0.11755 0.256416 O=Cc1cccc(c1)C=O 6.073874 30.796740 122.176809 167.114628 116.103 136.318 TAM_with_aldehyde_dia_003_05-net TAM aldehyde 2 3 dia 5 close-packed 11.05613 7.61521 10.60878 0.573043 2027.73 3538.52 0.229425 0.400362 0.0738 0.128786 O=Cc1cccc(c1)C=O 9.184505 44.813164 135.039909 164.945166 125.855 120.132 TAM_with_aldehyde_dia_003 TAM aldehyde 2 3 dia 1 none 24.87568 19.55780 24.87568 0.114609 931.804 8130.31 0.807575 7.04637 0.093925 0.819528 O=Cc1cccc(c1)C=O 1.702264 9.731786 57.971765 103.909195 56.2695 94.1774 TAM_with_aldehyde_dia_004_02-net_max-sym TAM aldehyde 2 4 dia 2 max-symmetry 9.60668 8.30231 9.37964 0.287836 2169.63 7537.75 0.534575 1.85722 0.2155 0.748691 O=CC=O 3.270715 18.883264 116.696256 186.279663 113.426 167.396 TAM_with_aldehyde_dia_004_02-net TAM aldehyde 2 4 dia 2 close-packed 17.69600 15.36530 17.69577 0.287836 1342.1 4662.73 0.62555 2.17329 0.122775 0.426545 O=CC=O 3.328544 18.265206 94.241246 149.885376 90.9127 131.62 TAM_with_aldehyde_dia_004_03-net_max-sym TAM aldehyde 2 4 dia 3 max-symmetry 8.64229 8.05543 8.53584 0.431754 3070.43 7111.52 0.304875 0.706132 0.102475 0.237346 O=CC=O 7.816949 43.793844 177.263032 221.956496 169.446 178.163 TAM_with_aldehyde_dia_004_03-net TAM aldehyde 2 4 dia 3 close-packed 13.46654 11.33578 13.46654 0.431754 1595.4 3695.16 0.4868 1.12749 0.132375 0.306598 O=CC=O 6.374160 31.650749 125.901782 178.197480 119.528 146.547 TAM_with_aldehyde_dia_004_04-net_max-sym TAM aldehyde 2 4 dia 4 max-symmetry 9.05606 7.69908 8.80341 0.575672 1891.22 3285.25 0.206275 0.358321 0.074375 0.129197 O=CC=O 8.682613 45.416358 145.949121 176.743708 137.267 131.327 TAM_with_aldehyde_dia_004_04-net TAM aldehyde 2 4 dia 4 close-packed 9.06768 8.06175 9.06768 0.575672 1853.77 3220.19 0.3476 0.603817 0.139475 0.242282 O=CC=O 11.090455 51.453642 161.406142 200.409933 150.316 148.956 TAM_with_aldehyde_dia_004_05-net_max-sym TAM aldehyde 2 4 dia 5 max-symmetry 8.17884 7.89861 8.17295 0.719589 1620.76 2252.34 0.1834 0.254868 0.0688 0.0956101 O=CC=O 15.784717 70.920705 153.095708 173.530518 137.311 102.61 TAM_with_aldehyde_dia_004_05-net TAM aldehyde 2 4 dia 5 close-packed 8.59475 7.74442 8.36514 0.719589 2012.18 2796.29 0.21185 0.294404 0.07405 0.102906 O=CC=O 18.907385 84.660295 181.774931 203.153597 162.868 118.493 TAM_with_aldehyde_dia_004_06-net_max-sym TAM aldehyde 2 4 dia 6 max-symmetry 8.56452 7.74435 8.04326 0.863507 1520.43 1760.76 0.1686 0.19525 0.060675 0.0702658 O=CC=O 31.534397 110.308788 171.688600 183.653234 140.154 73.3444 TAM_with_aldehyde_dia_004 TAM aldehyde 2 4 dia 1 none 21.38766 18.59336 21.38766 0.143918 1085.44 7542.08 0.76565 5.32005 0.111925 0.7777 O=CC=O 1.842060 10.665240 62.880982 113.220129 61.0389 102.555 TAM_with_aldehyde_dia_005_02-net_max-sym TAM aldehyde 2 5 dia 2 max-symmetry 13.54084 11.44681 13.54084 0.210526 1687.39 8015.15 0.65275 3.10057 0.163425 0.776271 O=Cc1cccc(n1)C=O 2.418914 13.619971 84.906610 147.924440 82.4877 134.304 TAM_with_aldehyde_dia_005_02-net TAM aldehyde 2 5 dia 2 close-packed 23.30708 17.95423 21.94085 0.210526 1156.55 5493.62 0.69585 3.3053 0.10045 0.477139 O=Cc1cccc(n1)C=O 2.549047 13.958627 76.208812 125.728598 73.6598 111.77 TAM_with_aldehyde_dia_005_03-net_max-sym TAM aldehyde 2 5 dia 3 max-symmetry 12.74261 11.08795 12.02957 0.315789 2327.67 7370.98 0.491875 1.55761 0.162825 0.515614 O=Cc1cccc(n1)C=O 4.330393 24.248862 127.695313 188.051454 123.365 163.803 TAM_with_aldehyde_dia_005_03-net TAM aldehyde 2 5 dia 3 close-packed 18.09499 13.53207 16.30203 0.315789 1467 4645.52 0.5706 1.80691 0.116925 0.370264 O=Cc1cccc(n1)C=O 3.800679 20.448096 98.344594 150.565670 94.5439 130.118 TAM_with_aldehyde_dia_005_04-net_max-sym TAM aldehyde 2 5 dia 4 max-symmetry 12.32545 10.83101 12.29980 0.421051 2340.08 5557.7 0.358175 0.850668 0.114225 0.271285 O=Cc1cccc(n1)C=O 6.255735 34.106404 142.551117 189.517507 136.295 155.411 TAM_with_aldehyde_dia_005_04-net TAM aldehyde 2 5 dia 4 close-packed 13.49588 10.81124 13.32243 0.421051 1775.43 4216.66 0.4448 1.0564 0.12715 0.301982 O=Cc1cccc(n1)C=O 5.271117 28.275436 124.469510 175.575673 119.198 147.3 TAM_with_aldehyde_dia_005_05-net_max-sym TAM aldehyde 2 5 dia 5 max-symmetry 11.52699 11.13096 11.51794 0.526314 1950.53 3706.02 0.29585 0.562117 0.096375 0.183113 O=Cc1cccc(n1)C=O 8.383738 43.139109 146.822815 182.412166 138.439 139.273 TAM_with_aldehyde_dia_005_05-net TAM aldehyde 2 5 dia 5 close-packed 12.52248 10.02072 11.96792 0.526314 1930.47 3667.9 0.326125 0.619639 0.103575 0.196793 O=Cc1cccc(n1)C=O 7.576340 40.443937 147.760483 186.021033 140.184 145.577 TAM_with_aldehyde_dia_005 TAM aldehyde 2 5 dia 1 none 26.92031 21.78642 26.75054 0.105263 844.515 8022.92 0.826075 7.84773 0.085375 0.811065 O=Cc1cccc(n1)C=O 1.634818 9.245277 55.051709 99.340437 53.4169 90.0952 TAM_with_aldehyde_dia_006_02-net_max-sym TAM aldehyde 2 6 dia 2 max-symmetry 11.29940 8.91660 11.14015 0.29463 2284.12 7752.48 0.499575 1.6956 0.17505 0.594134 O=CCCCC=O 3.489539 19.602578 114.071087 176.223004 110.582 156.62 TAM_with_aldehyde_dia_006_02-net TAM aldehyde 2 6 dia 2 close-packed 18.08059 14.28330 17.70965 0.29463 1458.42 4950 0.5806 1.9706 0.121025 0.410769 O=CCCCC=O 3.429807 18.096969 89.150102 140.838739 85.7203 122.742 TAM_with_aldehyde_dia_006_03-net_max-sym TAM aldehyde 2 6 dia 3 max-symmetry 9.93657 8.79790 9.76748 0.441946 2409.72 5452.52 0.305575 0.691431 0.102475 0.231872 O=CCCCC=O 7.179752 37.103709 142.114456 182.348838 134.935 145.245 TAM_with_aldehyde_dia_006_03-net TAM aldehyde 2 6 dia 3 close-packed 14.59604 11.20267 14.29327 0.441946 1729.73 3913.89 0.412925 0.934334 0.118525 0.268189 O=CCCCC=O 6.053501 29.171356 114.428542 161.334181 108.375 132.163 TAM_with_aldehyde_dia_006_04-net_max-sym TAM aldehyde 2 6 dia 4 max-symmetry 9.46173 8.41099 9.45434 0.589261 2030.49 3445.82 0.21015 0.356633 0.060675 0.102968 O=CCCCC=O 9.918149 49.089311 139.775463 165.840620 129.857 116.751 TAM_with_aldehyde_dia_006_04-net TAM aldehyde 2 6 dia 4 close-packed 11.35781 7.36158 11.31938 0.589261 1906.26 3235 0.251675 0.427103 0.083375 0.141491 O=CCCCC=O 10.757533 46.654964 135.884097 167.129279 125.127 120.474 TAM_with_aldehyde_dia_006 TAM aldehyde 2 6 dia 1 none 21.38208 17.57845 21.10837 0.147315 1156.46 7850.22 0.74835 5.07992 0.11075 0.751789 O=CCCCC=O 1.896920 10.946880 63.316362 111.895467 61.4194 100.949 TAM_with_aldehyde_dia_007_02-net_max-sym TAM aldehyde 2 7 dia 2 max-symmetry 11.17367 8.54907 10.40843 0.406164 2345.35 5774.37 0.389025 0.957802 0.136325 0.33564 O=Cc1cc2ccccc2cc1C=O 6.495547 35.077861 153.317401 202.927293 146.822 167.849 TAM_with_aldehyde_dia_007_02-net TAM aldehyde 2 7 dia 2 close-packed 12.79362 9.73712 12.07425 0.406164 2261.06 5566.86 0.39225 0.965742 0.122375 0.301294 O=Cc1cc2ccccc2cc1C=O 6.955191 34.973826 138.442036 187.427548 131.487 152.454 TAM_with_aldehyde_dia_007 TAM aldehyde 2 7 dia 1 none 18.57621 14.11146 18.57621 0.203082 1455.22 7165.69 0.675775 3.32759 0.13545 0.666971 O=Cc1cc2ccccc2cc1C=O 2.581004 14.596680 81.077612 136.312803 78.4966 121.716 TAM_with_aldehyde_dia_008_02-net_max-sym TAM aldehyde 2 8 dia 2 max-symmetry 13.17586 11.17411 13.04471 0.254948 1908.13 7484.4 0.588025 2.30645 0.16405 0.643466 O=Cc1cc(C)cc(c1O)C=O 3.150963 17.657410 104.394485 168.676259 101.244 151.019 TAM_with_aldehyde_dia_008_02-net TAM aldehyde 2 8 dia 2 close-packed 17.83545 13.71731 17.83545 0.254948 1720.66 6749.07 0.601725 2.36019 0.140275 0.550211 O=Cc1cc(C)cc(c1O)C=O 3.704199 19.823617 100.298127 156.420698 96.5939 136.597 TAM_with_aldehyde_dia_008 TAM aldehyde 2 8 dia 1 none 23.12183 19.63371 22.99378 0.127474 1016.7 7975.77 0.787375 6.17676 0.100725 0.790162 O=Cc1cc(C)cc(c1O)C=O 1.861957 10.559579 62.013325 109.244114 60.1514 98.6845 TAM_with_aldehyde_dia_009_02-net_max-sym TAM aldehyde 2 9 dia 2 max-symmetry 10.69777 8.64600 10.69775 0.345249 2322.31 6726.5 0.477475 1.38299 0.175175 0.507388 O=Cc1sccc1C=O 4.409093 25.047594 138.282035 199.618377 133.873 174.571 TAM_with_aldehyde_dia_009_02-net TAM aldehyde 2 9 dia 2 close-packed 16.48674 12.50861 15.72953 0.345249 1580.65 4578.29 0.548725 1.58936 0.12485 0.361623 O=Cc1sccc1C=O 4.403666 22.954834 109.191990 164.761599 104.788 141.807 TAM_with_aldehyde_dia_009_03-net_max-sym TAM aldehyde 2 9 dia 3 max-symmetry 9.69519 8.44062 9.29701 0.517873 2446.68 4724.48 0.2812 0.54299 0.09605 0.18547 O=Cc1sccc1C=O 9.697549 50.587806 169.310780 205.160617 159.613 154.573 TAM_with_aldehyde_dia_009_03-net TAM aldehyde 2 9 dia 3 close-packed 11.64553 8.53698 11.27733 0.517873 1916.54 3700.79 0.365475 0.705723 0.12965 0.250351 O=Cc1sccc1C=O 8.191013 41.091622 150.868390 194.140795 142.677 153.049 TAM_with_aldehyde_dia_009_04-net_max-sym TAM aldehyde 2 9 dia 4 max-symmetry 9.50956 8.06437 8.69404 0.690497 1785.41 2585.68 0.196425 0.284469 0.07015 0.101593 O=Cc1sccc1C=O 13.677600 65.000847 156.290425 178.807917 142.613 113.807 TAM_with_aldehyde_dia_009_04-net TAM aldehyde 2 9 dia 4 close-packed 9.40772 8.11397 9.08595 0.690497 1861.09 2695.28 0.208825 0.302427 0.074425 0.107785 O=Cc1sccc1C=O 15.024608 70.136268 165.819825 188.709335 150.795 118.573 TAM_with_aldehyde_dia_009 TAM aldehyde 2 9 dia 1 none 20.79666 16.74535 20.45210 0.172624 1209.9 7008.84 0.734475 4.25476 0.109925 0.636787 O=Cc1sccc1C=O 2.158495 12.402878 71.194864 123.838972 69.0364 111.436 TAM_with_aldehyde_dia_010_02-net_max-sym TAM aldehyde 2 10 dia 2 max-symmetry 13.31806 11.35762 13.06142 0.196946 1511.97 7677.06 0.68795 3.49309 0.150775 0.765566 O=Cc1ccc(s1)C=O 2.241305 12.684788 79.436909 141.148517 77.1956 128.464 TAM_with_aldehyde_dia_010_02-net TAM aldehyde 2 10 dia 2 close-packed 25.33044 20.60358 24.75872 0.196946 952.649 4837.11 0.74935 3.80485 0.086625 0.439842 O=Cc1ccc(s1)C=O 2.527886 13.892833 75.051123 123.943751 72.5232 110.051 TAM_with_aldehyde_dia_010_03-net_max-sym TAM aldehyde 2 10 dia 3 max-symmetry 10.97026 10.37085 10.94568 0.295419 2268.19 7677.89 0.532725 1.80329 0.1982 0.670912 O=Cc1ccc(s1)C=O 3.880255 21.841559 119.756239 182.017980 115.876 160.176 TAM_with_aldehyde_dia_010_03-net TAM aldehyde 2 10 dia 3 close-packed 20.90131 17.40124 20.70148 0.295419 1151.77 3898.78 0.657325 2.22506 0.0972 0.329024 O=Cc1ccc(s1)C=O 4.326465 22.190880 96.201389 145.915310 91.8749 123.724 TAM_with_aldehyde_dia_010_04-net_max-sym TAM aldehyde 2 10 dia 4 max-symmetry 11.97065 9.36748 11.66031 0.393892 2710.31 6880.85 0.3846 0.97641 0.131425 0.333658 O=Cc1ccc(s1)C=O 7.140758 38.432576 156.292330 208.354425 149.152 169.922 TAM_with_aldehyde_dia_010_04-net TAM aldehyde 2 10 dia 4 close-packed 16.38828 14.07654 16.22620 0.393892 1348.72 3424.1 0.5657 1.43618 0.1091 0.27698 O=Cc1ccc(s1)C=O 6.582176 31.997250 117.118529 166.904579 110.536 134.907 TAM_with_aldehyde_dia_010_05-net_max-sym TAM aldehyde 2 10 dia 5 max-symmetry 10.34657 9.97449 10.24953 0.492365 2342.79 4758.25 0.290575 0.590162 0.091275 0.185381 O=Cc1ccc(s1)C=O 6.090291 33.159409 141.796856 188.067575 135.707 154.908 TAM_with_aldehyde_dia_010_05-net TAM aldehyde 2 10 dia 5 close-packed 12.91913 10.95324 12.71320 0.492365 1548.36 3144.74 0.473675 0.962041 0.119175 0.242046 O=Cc1ccc(s1)C=O 8.894154 42.735597 140.295731 188.810289 131.402 146.075 TAM_with_aldehyde_dia_010_06-net_max-sym TAM aldehyde 2 10 dia 6 max-symmetry 9.72540 9.39935 9.72540 0.590838 1847.39 3126.73 0.24495 0.414581 0.0767 0.129816 O=Cc1ccc(s1)C=O 5.727399 30.161542 111.010166 142.648499 105.283 112.487 TAM_with_aldehyde_dia_010_06-net TAM aldehyde 2 10 dia 6 close-packed 11.72959 10.89469 11.63899 0.590838 1746.22 2955.49 0.381475 0.645651 0.11875 0.200986 O=Cc1ccc(s1)C=O 11.557036 55.514367 166.276963 206.513701 154.72 150.999 TAM_with_aldehyde_dia_010_07-net_max-sym TAM aldehyde 2 10 dia 7 max-symmetry 9.75319 9.50742 9.75319 0.689311 1662.58 2411.95 0.223975 0.324926 0.07075 0.102639 O=Cc1ccc(s1)C=O 8.018838 41.485550 126.158578 152.009989 118.14 110.524 TAM_with_aldehyde_dia_010_07-net TAM aldehyde 2 10 dia 7 close-packed 11.60685 10.88813 11.54004 0.689311 1698.64 2464.25 0.2973 0.4313 0.090775 0.13169 O=Cc1ccc(s1)C=O 14.902191 70.558523 175.575774 204.794253 160.674 134.236 TAM_with_aldehyde_dia_010 TAM aldehyde 2 10 dia 1 none 29.01419 24.24236 28.89866 0.098473 757.166 7689.07 0.843175 8.5625 0.074125 0.752745 O=Cc1ccc(s1)C=O 1.549357 8.846133 53.557727 96.938778 52.0084 88.0926 TAM_with_aldehyde_dia_011_02-net_max-sym TAM aldehyde 2 11 dia 2 max-symmetry 17.08674 14.68565 17.06991 0.143688 1172.16 8157.72 0.76275 5.30839 0.120675 0.839843 O=Cc1ccnc(c1)c1nccc(c1)C=O 1.872217 10.573665 64.839877 116.666248 62.9677 106.093 TAM_with_aldehyde_dia_011_02-net TAM aldehyde 2 11 dia 2 close-packed 29.43283 24.26087 29.35189 0.143688 747.629 5203.16 0.807775 5.62174 0.06965 0.484732 O=Cc1ccnc(c1)c1nccc(c1)C=O 2.092067 11.511361 63.420481 107.394385 61.3284 95.883 TAM_with_aldehyde_dia_011_03-net_max-sym TAM aldehyde 2 11 dia 3 max-symmetry 13.05309 12.37720 12.97399 0.215531 1759.01 8161.29 0.6428 2.9824 0.1795 0.832825 O=Cc1ccnc(c1)c1nccc(c1)C=O 2.557726 14.691818 90.678667 154.725127 88.1209 140.033 TAM_with_aldehyde_dia_011_03-net TAM aldehyde 2 11 dia 3 close-packed 25.00325 22.01963 24.91619 0.215531 907.79 4211.87 0.737475 3.42166 0.079875 0.370596 O=Cc1ccnc(c1)c1nccc(c1)C=O 3.245400 17.096972 78.203835 123.680320 74.9584 106.583 TAM_with_aldehyde_dia_011_04-net_max-sym TAM aldehyde 2 11 dia 4 max-symmetry 13.89756 9.10761 13.77868 0.287375 2346.48 8165.22 0.52785 1.8368 0.172475 0.600173 O=Cc1ccnc(c1)c1nccc(c1)C=O 4.584372 25.503878 120.513719 178.556981 115.929 153.053 TAM_with_aldehyde_dia_011_04-net TAM aldehyde 2 11 dia 4 close-packed 21.36629 19.63017 21.36629 0.287375 1071.4 3728.24 0.667475 2.32266 0.089 0.3097 O=Cc1ccnc(c1)c1nccc(c1)C=O 4.679580 23.226616 92.633630 138.902086 87.954 115.675 TAM_with_aldehyde_dia_011_05-net_max-sym TAM aldehyde 2 11 dia 5 max-symmetry 11.09600 10.20330 11.08106 0.359219 2542.98 7079.2 0.416875 1.1605 0.1401 0.390013 O=Cc1ccnc(c1)c1nccc(c1)C=O 6.407332 34.748786 135.936192 185.402906 129.529 150.654 TAM_with_aldehyde_dia_011_05-net TAM aldehyde 2 11 dia 5 close-packed 18.44520 16.30840 18.39055 0.359219 1232.97 3432.37 0.597775 1.6641 0.098675 0.274693 O=Cc1ccnc(c1)c1nccc(c1)C=O 6.074415 29.536840 107.234693 154.604569 101.16 125.068 TAM_with_aldehyde_dia_011_06-net_max-sym TAM aldehyde 2 11 dia 6 max-symmetry 10.54049 9.18100 10.54049 0.431063 2383.47 5529.29 0.33915 0.786776 0.108975 0.252805 O=Cc1ccnc(c1)c1nccc(c1)C=O 6.087950 33.265035 131.260597 177.149514 125.173 143.884 TAM_with_aldehyde_dia_011_06-net TAM aldehyde 2 11 dia 6 close-packed 15.68327 13.20703 15.51441 0.431063 1393.41 3232.51 0.528525 1.2261 0.1081 0.250775 O=Cc1ccnc(c1)c1nccc(c1)C=O 7.555586 35.994686 122.603395 170.885888 115.048 134.891 TAM_with_aldehyde_dia_011_07-net_max-sym TAM aldehyde 2 11 dia 7 max-symmetry 10.37203 9.64270 10.37203 0.502907 1977.65 3932.44 0.290275 0.577195 0.0958 0.190493 O=Cc1ccnc(c1)c1nccc(c1)C=O 4.650259 24.853932 103.252127 143.549927 98.6019 118.696 TAM_with_aldehyde_dia_011_07-net TAM aldehyde 2 11 dia 7 close-packed 14.44994 11.70039 14.28352 0.502907 1553.11 3088.27 0.45805 0.910805 0.117075 0.232797 O=Cc1ccnc(c1)c1nccc(c1)C=O 9.134425 42.852327 140.502914 187.567044 131.368 144.715 TAM_with_aldehyde_dia_011_08-net_max-sym TAM aldehyde 2 11 dia 8 max-symmetry 10.20035 9.10760 10.11724 0.574751 1763.07 3067.53 0.2671 0.464723 0.085125 0.148108 O=Cc1ccnc(c1)c1nccc(c1)C=O 4.941549 25.790794 102.131841 139.424872 97.1903 113.634 TAM_with_aldehyde_dia_011_08-net TAM aldehyde 2 11 dia 8 close-packed 14.17087 11.70039 13.84000 0.574751 1711.01 2976.96 0.3881 0.675249 0.10545 0.183471 O=Cc1ccnc(c1)c1nccc(c1)C=O 11.226105 52.443440 159.406494 199.132156 148.18 146.689 TAM_with_aldehyde_dia_011_09-net TAM aldehyde 2 11 dia 9 close-packed 13.67945 11.70039 13.67945 0.646594 1540.8 2382.95 0.3436 0.5314 0.093075 0.143947 O=Cc1ccnc(c1)c1nccc(c1)C=O 13.578718 60.884072 163.093408 196.315510 149.515 135.431 TAM_with_aldehyde_dia_011 TAM aldehyde 2 11 dia 1 none 34.15852 27.36525 34.15852 0.0718438 587.09 8171.75 0.88025 12.2523 0.060475 0.841757 O=Cc1ccnc(c1)c1nccc(c1)C=O 1.385008 7.757531 48.188001 87.809356 46.803 80.0518 TAM_with_aldehyde_dia_012_02-net_max-sym TAM aldehyde 2 12 dia 2 max-symmetry 11.46585 9.25239 11.25203 0.36353 2229.77 6133.65 0.516125 1.41976 0.18625 0.512337 O=CC(C=O)Br 3.550580 20.015852 119.512446 184.470016 115.962 164.454 TAM_with_aldehyde_dia_012_02-net TAM aldehyde 2 12 dia 2 close-packed 18.71492 14.69348 18.71492 0.36353 1401.68 3855.75 0.60215 1.6564 0.116875 0.3215 O=CC(C=O)Br 3.065680 16.817607 89.056908 143.233958 85.9912 126.416 TAM_with_aldehyde_dia_012_03-net_max-sym TAM aldehyde 2 12 dia 3 max-symmetry 10.21990 9.59927 10.21990 0.545296 2932.55 5377.92 0.29485 0.540716 0.0966 0.177152 O=CC(C=O)Br 8.966574 47.984176 171.209036 212.149878 162.242 164.166 TAM_with_aldehyde_dia_012_03-net TAM aldehyde 2 12 dia 3 close-packed 15.30807 11.10241 15.10439 0.545296 1662.51 3048.83 0.442725 0.811899 0.121025 0.221944 O=CC(C=O)Br 4.948754 25.532816 113.599971 164.490878 108.651 138.958 TAM_with_aldehyde_dia_012_04-net_max-sym TAM aldehyde 2 12 dia 4 max-symmetry 9.97970 8.77539 9.97970 0.727061 1980.03 2723.33 0.16955 0.233199 0.058075 0.0798764 O=CC(C=O)Br 10.635515 50.111926 137.837160 163.289151 127.202 113.177 TAM_with_aldehyde_dia_012_04-net TAM aldehyde 2 12 dia 4 close-packed 10.29707 7.06044 10.29707 0.727061 1921.78 2643.21 0.290025 0.398901 0.1156 0.158996 O=CC(C=O)Br 8.039742 40.110045 140.047128 176.295600 132.007 136.186 TAM_with_aldehyde_dia_012_05-net TAM aldehyde 2 12 dia 5 close-packed 8.54315 6.33331 8.25235 0.908826 1863.62 2050.58 0.14615 0.160812 0.05135 0.0565015 O=CC(C=O)Br 14.048360 61.855993 138.742037 158.668242 124.694 96.8122 TAM_with_aldehyde_dia_012 TAM aldehyde 2 12 dia 1 none 21.88203 17.64741 21.76109 0.181765 1127.65 6203.89 0.75775 4.16884 0.105775 0.581932 O=CC(C=O)Br 1.942485 11.209536 64.902136 114.809602 62.9597 103.6 TAM_with_aldehyde_dia_013_02-net TAM aldehyde 2 13 dia 2 close-packed 18.39276 13.27450 17.89225 0.280881 1767.14 6291.44 0.5669 2.01829 0.138775 0.494071 O=Cc1cc(cc(c1O)C=O)C(C)(C)C 4.346372 22.860792 103.665981 156.184498 99.3196 133.324 TAM_with_aldehyde_dia_013 TAM aldehyde 2 13 dia 1 none 22.06918 18.69127 21.71874 0.14044 1132.27 8062.26 0.760925 5.41813 0.10895 0.775774 O=Cc1cc(cc(c1O)C=O)C(C)(C)C 2.041590 11.389625 65.477193 113.097641 63.4356 101.708 TAM_with_aldehyde_dia_014_02-net TAM aldehyde 2 14 dia 2 close-packed 20.69356 15.34181 20.41648 0.284327 1376.58 4841.55 0.601475 2.11543 0.1099 0.386527 CCCCC(COc1cc(C=O)c(cc1C=O)OC)CC 3.338582 17.472891 81.648028 127.236827 78.3094 109.764 TAM_with_aldehyde_dia_014 TAM aldehyde 2 14 dia 1 none 22.54794 16.70583 21.89894 0.142164 1194.55 8402.62 0.749475 5.27192 0.1142 0.8033 CCCCC(COc1cc(C=O)c(cc1C=O)OC)CC 2.035575 11.237975 64.829836 110.986732 62.7943 99.7488 TAM_with_aldehyde_dia_015_02-net TAM aldehyde 2 15 dia 2 close-packed 13.47588 8.62337 13.47588 0.352404 2359.14 6694.41 0.4042 1.14698 0.122525 0.347683 CCCCCCCCOc1cc(C=O)c(cc1C=O)OCCCCCCCC 5.953548 32.157067 132.588578 180.284739 126.635 148.128 TAM_with_aldehyde_dia_015 TAM aldehyde 2 15 dia 1 none 16.40387 12.76046 16.27000 0.176202 1737.52 9860.95 0.660325 3.74755 0.15715 0.891874 CCCCCCCCOc1cc(C=O)c(cc1C=O)OCCCCCCCC 2.591752 14.318335 79.506412 130.917721 76.9147 116.599 TAM_with_aldehyde_dia_016_02-net TAM aldehyde 2 16 dia 2 close-packed 16.04573 10.98476 15.77627 0.26248 1828.45 6966.06 0.5845 2.22684 0.151825 0.578426 O=Cc1cc(C=O)cc(c1)B(O)O 3.327501 18.384821 101.710762 162.293561 98.3833 143.909 TAM_with_aldehyde_dia_016 TAM aldehyde 2 16 dia 1 none 23.43106 17.65543 23.43106 0.13124 1061.62 8089.2 0.779725 5.94123 0.1042 0.793967 O=Cc1cc(C=O)cc(c1)B(O)O 1.856503 10.473604 62.039355 109.614976 60.1829 99.1414 TAM_with_aldehyde_dia_017_02-net_max-sym TAM aldehyde 2 17 dia 2 max-symmetry 11.11095 8.20320 11.01212 0.444212 2293.87 5163.92 0.356575 0.802714 0.1253 0.282073 COC(=O)c1cc(n2c1cccc2C=O)C=O 6.304145 33.764663 145.884217 193.794516 139.58 160.03 TAM_with_aldehyde_dia_017_02-net TAM aldehyde 2 17 dia 2 close-packed 12.53225 8.73296 12.19012 0.444212 2200.69 4954.15 0.3828 0.861751 0.129075 0.290571 COC(=O)c1cc(n2c1cccc2C=O)C=O 7.051172 35.683102 142.191808 189.453311 135.141 153.77 TAM_with_aldehyde_dia_017 TAM aldehyde 2 17 dia 1 none 19.56536 14.12807 19.41269 0.222106 1437.8 6473.5 0.66175 2.97943 0.126075 0.567634 COC(=O)c1cc(n2c1cccc2C=O)C=O 2.641473 14.827355 81.462515 135.886283 78.821 121.059 TAM_with_aldehyde_dia_018_02-net TAM aldehyde 2 18 dia 2 close-packed 17.70405 13.47727 17.69545 0.309925 1667.85 5381.46 0.568525 1.83439 0.134525 0.434056 O=Cc1cc(C=O)c(c(c1)B(O)O)F 4.062068 21.176173 100.057061 153.680110 95.995 132.504 TAM_with_aldehyde_dia_018 TAM aldehyde 2 18 dia 1 none 21.17107 17.24856 21.17107 0.154963 1187.25 7661.53 0.750425 4.84262 0.118025 0.761635 O=Cc1cc(C=O)c(c(c1)B(O)O)F 1.988070 11.335709 66.378441 116.199574 64.3904 104.864 TAM_with_aldehyde_dia_019_02-net TAM aldehyde 2 19 dia 2 close-packed 18.91856 10.97188 18.91448 0.295508 1901.82 6435.78 0.52215 1.76696 0.1344 0.45481 CCCCC(Cn1c2ccc(cc2c2c1ccc(c2)C=O)C=O)CC 4.033462 21.503027 104.002723 157.623680 99.9693 136.121 TAM_with_aldehyde_dia_019 TAM aldehyde 2 19 dia 1 none 25.08820 17.13626 24.39876 0.147754 1209.53 8186.13 0.741525 5.01865 0.1171 0.792534 CCCCC(Cn1c2ccc(cc2c2c1ccc(c2)C=O)C=O)CC 1.993032 11.084585 66.017917 114.373611 64.0249 103.289 TAM_with_aldehyde_dia_020_02-net_max-sym TAM aldehyde 2 20 dia 2 max-symmetry 18.60475 15.05714 18.14348 0.143646 1193.94 8311.71 0.756975 5.26972 0.1227 0.854183 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 1.876057 10.589038 64.817760 116.555675 62.9417 105.967 TAM_with_aldehyde_dia_020_02-net TAM aldehyde 2 20 dia 2 close-packed 31.19406 25.42722 31.19406 0.143646 844.799 5881.11 0.785075 5.46534 0.0759 0.528382 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 2.071157 11.281518 61.529193 104.703567 59.458 93.422 TAM_with_aldehyde_dia_020_03-net_max-sym TAM aldehyde 2 20 dia 3 max-symmetry 16.39314 13.47765 15.93624 0.215469 1790.57 8310.1 0.6379 2.96052 0.1765 0.819143 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 2.576624 14.678120 89.936102 153.570989 87.3595 138.893 TAM_with_aldehyde_dia_020_03-net TAM aldehyde 2 20 dia 3 close-packed 26.99830 21.13919 26.54991 0.215469 1089.9 5058.26 0.690225 3.20336 0.091775 0.425931 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 2.921540 15.585576 75.206467 120.814570 72.2849 105.229 TAM_with_aldehyde_dia_020_04-net_max-sym TAM aldehyde 2 20 dia 4 max-symmetry 14.62110 13.66402 14.62110 0.287292 2351.53 8185.16 0.5179 1.80269 0.162225 0.564669 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 4.296372 24.269115 121.504964 180.206187 117.209 155.937 TAM_with_aldehyde_dia_020_04-net TAM aldehyde 2 20 dia 4 close-packed 21.52711 16.86355 21.43781 0.287292 1333.08 4640.14 0.596375 2.07585 0.103575 0.360521 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 3.856438 20.180720 89.508675 137.190051 85.6522 117.009 TAM_with_aldehyde_dia_020_05-net_max-sym TAM aldehyde 2 20 dia 5 max-symmetry 14.33200 13.29277 14.33200 0.359115 2487.83 6927.66 0.4128 1.14949 0.1219 0.339445 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 5.597361 31.089721 133.234184 185.785758 127.637 154.696 TAM_with_aldehyde_dia_020_05-net TAM aldehyde 2 20 dia 5 close-packed 18.38548 13.03816 17.74746 0.359115 1576.46 4389.84 0.50415 1.40387 0.117025 0.32587 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 4.757109 24.992066 105.090236 154.360842 100.333 129.369 TAM_with_aldehyde_dia_020_06-net_max-sym TAM aldehyde 2 20 dia 6 max-symmetry 14.16584 13.11887 14.16584 0.430938 2011.54 4667.81 0.35715 0.828773 0.106675 0.247541 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 6.157332 32.709236 128.038270 172.593372 121.881 139.884 TAM_with_aldehyde_dia_020_06-net TAM aldehyde 2 20 dia 6 close-packed 16.19267 11.70988 16.19267 0.430938 1811.29 4203.13 0.412175 0.95646 0.118575 0.275155 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 5.902698 31.268475 123.697675 170.463051 117.795 139.195 TAM_with_aldehyde_dia_020_07-net_max-sym TAM aldehyde 2 20 dia 7 max-symmetry 13.70563 13.27283 13.70563 0.502761 1785.57 3551.53 0.3291 0.654585 0.09885 0.196614 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 7.519300 38.386767 133.455392 173.051923 125.936 134.665 TAM_with_aldehyde_dia_020 TAM aldehyde 2 20 dia 1 none 34.38407 29.09249 34.24616 0.071823 597.046 8312.73 0.87815 12.2266 0.061875 0.861492 O=Cc1ccc(cc1)Oc1ccc(cc1)C=O 1.382941 7.752817 47.855066 87.535573 46.4721 79.7828 TAM_with_aldehyde_dia_021_02-net_max-sym TAM aldehyde 2 21 dia 2 max-symmetry 13.62271 11.68778 13.61030 0.184499 1485.88 8053.62 0.693525 3.75896 0.1524 0.826021 O=Cc1ccc(cc1)C=O 2.200784 12.346805 77.112125 137.390743 74.9113 125.044 TAM_with_aldehyde_dia_021_02-net TAM aldehyde 2 21 dia 2 close-packed 25.93371 20.57160 25.89205 0.184499 924.489 5010.81 0.7578 4.10734 0.086275 0.467618 O=Cc1ccc(cc1)C=O 2.491902 13.655158 73.690013 121.632848 71.1981 107.978 TAM_with_aldehyde_dia_021_03-net_max-sym TAM aldehyde 2 21 dia 3 max-symmetry 11.04119 10.14759 10.98192 0.276748 2225.7 8042.33 0.53965 1.94997 0.203025 0.733609 O=Cc1ccc(cc1)C=O 3.663488 20.676949 115.237246 177.567263 111.574 156.89 TAM_with_aldehyde_dia_021_03-net TAM aldehyde 2 21 dia 3 close-packed 21.32518 17.59227 21.30312 0.276748 1105.97 3996.29 0.671225 2.4254 0.09615 0.347427 O=Cc1ccc(cc1)C=O 4.254034 21.880165 94.072332 143.082014 89.8183 121.202 TAM_with_aldehyde_dia_021_04-net_max-sym TAM aldehyde 2 21 dia 4 max-symmetry 11.93133 8.76329 11.93133 0.368998 2729.26 7396.41 0.3934 1.06613 0.13345 0.361655 O=Cc1ccc(cc1)C=O 7.035926 37.833196 154.198067 206.239899 147.162 168.407 TAM_with_aldehyde_dia_021_04-net TAM aldehyde 2 21 dia 4 close-packed 17.06316 15.00023 16.91603 0.368998 1288.2 3491.07 0.58615 1.58849 0.1078 0.292143 O=Cc1ccc(cc1)C=O 6.656161 31.540769 113.682115 162.981680 107.026 131.441 TAM_with_aldehyde_dia_021_05-net_max-sym TAM aldehyde 2 21 dia 5 max-symmetry 10.11722 9.62687 10.05483 0.461247 2433.39 5275.68 0.2938 0.636968 0.089725 0.194527 O=Cc1ccc(cc1)C=O 6.267435 33.736953 142.053936 189.033605 135.787 155.297 TAM_with_aldehyde_dia_021_05-net TAM aldehyde 2 21 dia 5 close-packed 14.28076 11.94923 14.10027 0.461247 1471.31 3189.84 0.4992 1.08228 0.11515 0.249649 O=Cc1ccc(cc1)C=O 9.152086 42.133478 134.865222 183.343176 125.713 141.21 TAM_with_aldehyde_dia_021_06-net_max-sym TAM aldehyde 2 21 dia 6 max-symmetry 9.64357 8.86187 9.40134 0.553497 1893.42 3420.84 0.2438 0.440472 0.076425 0.138077 O=Cc1ccc(cc1)C=O 5.396735 28.225787 105.770599 137.810356 100.374 109.585 TAM_with_aldehyde_dia_021_06-net TAM aldehyde 2 21 dia 6 close-packed 13.22580 10.25593 13.17127 0.553497 1654.91 2989.91 0.4133 0.746707 0.1234 0.222946 O=Cc1ccc(cc1)C=O 11.892230 53.927473 159.096343 201.966387 147.204 148.039 TAM_with_aldehyde_dia_021_07-net_max-sym TAM aldehyde 2 21 dia 7 max-symmetry 9.48711 9.15437 9.47505 0.645746 1689.33 2616.09 0.221325 0.342743 0.0651 0.100814 O=Cc1ccc(cc1)C=O 7.346836 37.673044 118.501993 145.023937 111.155 107.351 TAM_with_aldehyde_dia_021_07-net TAM aldehyde 2 21 dia 7 close-packed 12.41636 10.24384 12.35522 0.645746 1789.89 2771.81 0.3274 0.50701 0.097425 0.150872 O=Cc1ccc(cc1)C=O 15.584123 70.448632 179.041299 210.911437 163.457 140.463 TAM_with_aldehyde_dia_021_08-net TAM aldehyde 2 21 dia 8 close-packed 12.10849 10.24384 12.09249 0.737996 1552.22 2103.29 0.280275 0.379779 0.08535 0.115651 O=Cc1ccc(cc1)C=O 20.391644 85.627318 180.129314 203.937199 159.738 118.31 TAM_with_aldehyde_dia_021 TAM aldehyde 2 21 dia 1 none 29.57771 24.14066 29.57771 0.0922495 741.428 8037.21 0.84585 9.16916 0.07515 0.814639 O=Cc1ccc(cc1)C=O 1.540319 8.681257 52.692645 95.455254 51.1523 86.774 TAM_with_aldehyde_dia_022_02-net TAM aldehyde 2 22 dia 2 close-packed 17.54651 13.21135 16.68841 0.32798 1830.74 5581.86 0.523525 1.59621 0.128475 0.391716 O=CC(n1cnc2c1ncnc2N)OC(C=O)CO 4.369092 21.952518 98.515067 149.823792 94.146 127.871 TAM_with_aldehyde_dia_022 TAM aldehyde 2 22 dia 1 none 21.41533 17.49735 20.82287 0.16399 1228.94 7493.96 0.738675 4.50439 0.118875 0.724891 O=CC(n1cnc2c1ncnc2N)OC(C=O)CO 2.184133 11.852268 65.863416 113.247934 63.6793 101.396 TAM_with_aldehyde_dia_023 TAM aldehyde 2 23 dia 1 none 21.65512 15.56097 21.55420 0.213749 1460.81 6834.25 0.673225 3.14961 0.123 0.575442 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 3.094942 16.481727 82.824564 132.882216 79.7296 116.4 TAM_with_aldehyde_dia_024_02-net_max-sym TAM aldehyde 2 24 dia 2 max-symmetry 13.22235 11.49672 12.97011 0.296476 1752.82 5912.19 0.6308 2.12766 0.16245 0.547936 O=Cc1cc(I)cc(c1F)C=O 2.698131 15.179815 92.609878 156.755223 89.9117 141.575 TAM_with_aldehyde_dia_024_02-net TAM aldehyde 2 24 dia 2 close-packed 22.92242 17.32837 22.32708 0.296476 1252.64 4225.09 0.66775 2.25229 0.10005 0.337464 O=Cc1cc(I)cc(c1F)C=O 2.809931 15.009529 76.691531 125.121204 73.8816 110.112 TAM_with_aldehyde_dia_024_03-net_max-sym TAM aldehyde 2 24 dia 3 max-symmetry 12.36113 11.47720 12.20705 0.444714 2265.19 5093.57 0.4684 1.05326 0.161825 0.363885 O=Cc1cc(I)cc(c1F)C=O 4.959135 27.147301 134.620487 193.045046 129.661 165.898 TAM_with_aldehyde_dia_024_03-net TAM aldehyde 2 24 dia 3 close-packed 19.51155 13.64829 19.31887 0.444714 1566.59 3522.69 0.522375 1.17463 0.1102 0.2478 O=Cc1cc(I)cc(c1F)C=O 4.602360 22.183830 94.425320 143.460552 89.823 121.277 TAM_with_aldehyde_dia_024_04-net_max-sym TAM aldehyde 2 24 dia 4 max-symmetry 12.34228 11.40825 12.26149 0.592952 2320.65 3913.73 0.3383 0.570535 0.109825 0.185217 O=Cc1cc(I)cc(c1F)C=O 7.629101 40.369520 156.634714 201.196373 149.006 160.827 TAM_with_aldehyde_dia_024_04-net TAM aldehyde 2 24 dia 4 close-packed 13.42991 10.99216 13.42249 0.592952 1828.8 3084.22 0.382025 0.644276 0.112475 0.189686 O=Cc1cc(I)cc(c1F)C=O 6.709528 30.616493 114.413651 161.181685 107.704 130.565 TAM_with_aldehyde_dia_024_05-net_max-sym TAM aldehyde 2 24 dia 5 max-symmetry 11.86607 11.48046 11.86607 0.74119 1817.88 2452.64 0.274825 0.370789 0.0946 0.127633 O=Cc1cc(I)cc(c1F)C=O 8.091742 43.094735 144.302410 177.006266 136.211 133.912 TAM_with_aldehyde_dia_024_05-net TAM aldehyde 2 24 dia 5 close-packed 10.90788 6.87739 10.76556 0.74119 2066.79 2788.47 0.244375 0.329706 0.09985 0.134716 O=Cc1cc(I)cc(c1F)C=O 9.605379 43.323126 135.804506 169.968358 126.199 126.645 TAM_with_aldehyde_dia_024_06-net TAM aldehyde 2 24 dia 6 close-packed 8.75797 6.87739 8.46648 0.889428 1849.04 2078.91 0.133925 0.150574 0.052 0.0584645 O=Cc1cc(I)cc(c1F)C=O 13.526501 54.193153 128.609934 151.713154 115.083 97.52 TAM_with_aldehyde_dia_024 TAM aldehyde 2 24 dia 1 none 25.50313 20.88140 25.50313 0.148238 903.851 6097.3 0.8128 5.48307 0.0842 0.568005 O=Cc1cc(I)cc(c1F)C=O 1.736056 9.778694 58.458625 104.001833 56.7226 94.2231 TAM_with_aldehyde_dia_025_02-net_max-sym TAM aldehyde 2 25 dia 2 max-symmetry 16.83318 11.72853 16.83318 0.204774 1685.35 8230.28 0.650325 3.17581 0.156975 0.766576 O=Cc1ccc([nH]1)Cc1ccc([nH]1)C=O 2.492649 13.998323 83.678693 142.908179 81.186 128.91 TAM_with_aldehyde_dia_025_02-net TAM aldehyde 2 25 dia 2 close-packed 22.24295 15.90593 21.27134 0.204774 1331.96 6504.51 0.679875 3.32012 0.114425 0.558786 O=Cc1ccc([nH]1)Cc1ccc([nH]1)C=O 2.940382 15.753597 79.073721 127.728002 76.1333 111.974 TAM_with_aldehyde_dia_025_03-net_max-sym TAM aldehyde 2 25 dia 3 max-symmetry 14.25391 9.46718 14.10492 0.307161 2333 7595.37 0.4979 1.62097 0.164525 0.535631 O=Cc1ccc([nH]1)Cc1ccc([nH]1)C=O 4.029663 22.862998 122.532196 182.926605 118.503 160.064 TAM_with_aldehyde_dia_025_03-net TAM aldehyde 2 25 dia 3 close-packed 18.16535 12.15934 18.16535 0.307161 1776.55 5783.77 0.534175 1.73907 0.131125 0.426893 O=Cc1ccc([nH]1)Cc1ccc([nH]1)C=O 4.537655 23.732917 104.509736 155.947066 99.9721 132.214 TAM_with_aldehyde_dia_025_04-net_max-sym TAM aldehyde 2 25 dia 4 max-symmetry 11.61026 9.85508 11.33725 0.409548 2438.04 5952.99 0.36485 0.890859 0.118925 0.290381 O=Cc1ccc([nH]1)Cc1ccc([nH]1)C=O 6.230860 34.063891 142.781917 191.020739 136.551 156.957 TAM_with_aldehyde_dia_025_04-net TAM aldehyde 2 25 dia 4 close-packed 14.00917 9.21705 13.74336 0.409548 2123 5183.76 0.393775 0.961486 0.1259 0.307412 O=Cc1ccc([nH]1)Cc1ccc([nH]1)C=O 6.473595 33.761732 132.366313 179.130701 125.893 145.369 TAM_with_aldehyde_dia_025 TAM aldehyde 2 25 dia 1 none 25.88076 20.61239 25.88076 0.102387 861.287 8412.06 0.824725 8.05497 0.086725 0.84703 O=Cc1ccc([nH]1)Cc1ccc([nH]1)C=O 1.633005 9.129686 54.897193 98.401354 53.2642 89.2717 TAM_with_aldehyde_dia_026_02-net_max-sym TAM aldehyde 2 26 dia 2 max-symmetry 15.49304 13.22518 15.17791 0.173663 1290.92 7433.48 0.7356 4.23578 0.1297 0.746847 O=Cc1cc2c(s1)cc(s2)C=O 2.088607 11.724956 72.535574 129.947085 70.447 118.222 TAM_with_aldehyde_dia_026_02-net TAM aldehyde 2 26 dia 2 close-packed 28.49313 22.91097 28.44165 0.173663 821.804 4732.17 0.787975 4.53737 0.0758 0.436477 O=Cc1cc2c(s1)cc(s2)C=O 2.400777 13.154471 70.802318 117.428537 68.4015 104.274 TAM_with_aldehyde_dia_026_03-net_max-sym TAM aldehyde 2 26 dia 3 max-symmetry 12.41226 11.54335 12.40586 0.260495 1938.55 7441.8 0.60365 2.31732 0.1889 0.725158 O=Cc1cc2c(s1)cc(s2)C=O 3.085468 17.718739 107.120566 175.247578 104.035 157.529 TAM_with_aldehyde_dia_026_03-net TAM aldehyde 2 26 dia 3 close-packed 23.60793 19.71565 23.42618 0.260495 999.515 3836.98 0.70995 2.72539 0.086175 0.330812 O=Cc1cc2c(s1)cc(s2)C=O 4.017005 20.713340 89.834171 137.680399 85.8172 116.967 TAM_with_aldehyde_dia_026_04-net_max-sym TAM aldehyde 2 26 dia 4 max-symmetry 13.60402 10.02045 13.60402 0.347327 2566.07 7388.06 0.473425 1.36305 0.160975 0.463468 O=Cc1cc2c(s1)cc(s2)C=O 6.479791 35.359563 147.226512 202.655061 140.747 167.295 TAM_with_aldehyde_dia_026_04-net TAM aldehyde 2 26 dia 4 close-packed 19.00018 17.13361 18.64397 0.347327 1175.46 3384.31 0.631425 1.81796 0.09705 0.27942 O=Cc1cc2c(s1)cc(s2)C=O 6.071730 29.414278 108.220040 156.898050 102.148 127.484 TAM_with_aldehyde_dia_026_05-net_max-sym TAM aldehyde 2 26 dia 5 max-symmetry 11.36461 10.79884 11.36461 0.434159 2536.76 5842.95 0.36395 0.838288 0.11345 0.26131 O=Cc1cc2c(s1)cc(s2)C=O 7.840835 41.687924 156.483469 204.502618 148.643 162.815 TAM_with_aldehyde_dia_026_05-net TAM aldehyde 2 26 dia 5 close-packed 15.54753 13.72840 15.33566 0.434159 1351.63 3113.21 0.552225 1.27194 0.105975 0.244093 O=Cc1cc2c(s1)cc(s2)C=O 8.111804 38.344382 127.395804 176.489599 119.284 138.145 TAM_with_aldehyde_dia_026_06-net_max-sym TAM aldehyde 2 26 dia 6 max-symmetry 10.96362 10.05415 10.96362 0.52099 2176.05 4176.76 0.29735 0.57074 0.088475 0.169821 O=Cc1cc2c(s1)cc(s2)C=O 5.187246 27.949876 119.075947 163.696859 113.889 135.747 TAM_with_aldehyde_dia_026_06-net TAM aldehyde 2 26 dia 6 close-packed 13.93450 12.15009 13.93450 0.52099 1527.91 2932.7 0.47545 0.912589 0.118175 0.226828 O=Cc1cc2c(s1)cc(s2)C=O 10.276638 47.770265 149.051815 196.811559 138.775 149.041 TAM_with_aldehyde_dia_026_07-net_max-sym TAM aldehyde 2 26 dia 7 max-symmetry 10.77644 10.38555 10.77644 0.607822 1756.64 2890.05 0.2676 0.440261 0.0815 0.134085 O=Cc1cc2c(s1)cc(s2)C=O 6.035532 31.283113 112.026728 144.522340 105.991 113.239 TAM_with_aldehyde_dia_026_07-net TAM aldehyde 2 26 dia 7 close-packed 12.87479 12.03506 12.79982 0.607822 1705.28 2805.56 0.3955 0.650684 0.1148 0.188871 O=Cc1cc2c(s1)cc(s2)C=O 13.054165 59.649936 173.192600 212.246803 160.138 152.597 TAM_with_aldehyde_dia_026_08-net TAM aldehyde 2 26 dia 8 close-packed 12.84775 12.03506 12.79982 0.694654 1581.29 2276.38 0.3305 0.475777 0.095 0.136759 O=Cc1cc2c(s1)cc(s2)C=O 16.001998 71.732567 179.052962 208.609451 163.051 136.877 TAM_with_aldehyde_dia_026 TAM aldehyde 2 26 dia 1 none 32.55191 26.69916 32.52545 0.0868317 647.535 7457.35 0.867875 9.99491 0.0648 0.746271 O=Cc1cc2c(s1)cc(s2)C=O 1.486816 8.326901 51.256381 93.212341 49.7696 84.8854 TAM_with_aldehyde_dia_027_02-net TAM aldehyde 2 27 dia 2 close-packed 14.18288 10.38242 14.18288 0.365022 2262.6 6198.52 0.434125 1.18931 0.124075 0.339911 O=Cc1c(C=O)c([nH]c1C)C 5.892401 30.581650 131.612138 184.584582 125.72 154.003 TAM_with_aldehyde_dia_027 TAM aldehyde 2 27 dia 1 none 19.51765 16.11662 19.51765 0.182511 1300.22 7124.07 0.707075 3.87415 0.124275 0.680918 O=Cc1c(C=O)c([nH]c1C)C 2.269130 12.873716 73.200403 125.478105 70.9313 112.604 TAM_with_aldehyde_dia_028_02-net_max-sym TAM aldehyde 2 28 dia 2 max-symmetry 17.49513 15.07982 17.01316 0.141961 1093.07 7699.82 0.7788 5.48602 0.110525 0.778559 O=Cc1ccc(s1)c1ccc(s1)C=O 1.862248 10.476890 64.257386 115.828127 62.3951 105.351 TAM_with_aldehyde_dia_028_02-net TAM aldehyde 2 28 dia 2 close-packed 32.17027 26.35776 32.17027 0.141961 711.367 5011 0.8178 5.76074 0.065425 0.460866 O=Cc1ccc(s1)c1ccc(s1)C=O 2.092090 11.523336 63.427920 107.324192 61.3358 95.8009 TAM_with_aldehyde_dia_028_03-net_max-sym TAM aldehyde 2 28 dia 3 max-symmetry 14.12507 13.51252 14.07909 0.212941 1636.04 7683.05 0.6668 3.13138 0.163875 0.769578 O=Cc1ccc(s1)c1ccc(s1)C=O 2.505672 14.368998 89.012667 153.336372 86.507 138.967 TAM_with_aldehyde_dia_028_03-net TAM aldehyde 2 28 dia 3 close-packed 27.21478 23.02809 27.10630 0.212941 875.575 4111.81 0.74785 3.512 0.075325 0.353736 O=Cc1ccc(s1)c1ccc(s1)C=O 3.268711 17.179070 78.972251 124.461571 75.7035 107.283 TAM_with_aldehyde_dia_028_04-net_max-sym TAM aldehyde 2 28 dia 4 max-symmetry 15.59970 11.69367 15.56784 0.283922 2183.41 7690.18 0.558575 1.96735 0.172125 0.606241 O=Cc1ccc(s1)c1ccc(s1)C=O 4.394947 24.613359 118.895768 178.195607 114.501 153.582 TAM_with_aldehyde_dia_028_04-net TAM aldehyde 2 28 dia 4 close-packed 22.63473 20.28300 22.61389 0.283922 1039.8 3662.28 0.67905 2.39168 0.083775 0.295064 O=Cc1ccc(s1)c1ccc(s1)C=O 4.692377 23.520088 94.293536 140.950053 89.6012 117.43 TAM_with_aldehyde_dia_028_05-net_max-sym TAM aldehyde 2 28 dia 5 max-symmetry 13.05137 12.68771 13.05137 0.354902 2440.13 6875.48 0.453375 1.27746 0.1429 0.402646 O=Cc1ccc(s1)c1ccc(s1)C=O 6.441506 34.858903 139.218737 192.319502 132.777 157.461 TAM_with_aldehyde_dia_028_05-net TAM aldehyde 2 28 dia 5 close-packed 19.61146 17.68582 19.61146 0.354902 1207.08 3401.16 0.61115 1.72202 0.09555 0.269229 O=Cc1ccc(s1)c1ccc(s1)C=O 6.166650 30.039885 109.804920 157.911860 103.638 127.872 TAM_with_aldehyde_dia_028_06-net_max-sym TAM aldehyde 2 28 dia 6 max-symmetry 12.70082 11.78252 12.66769 0.425883 2321.38 5450.76 0.37835 0.88839 0.1076 0.252652 O=Cc1ccc(s1)c1ccc(s1)C=O 5.915704 32.369344 136.861111 189.428747 130.945 157.059 TAM_with_aldehyde_dia_028_06-net TAM aldehyde 2 28 dia 6 close-packed 18.08832 15.44698 18.08694 0.425883 1372.54 3222.82 0.541175 1.27071 0.105775 0.248366 O=Cc1ccc(s1)c1ccc(s1)C=O 7.699664 36.823814 126.527598 175.485486 118.828 138.662 TAM_with_aldehyde_dia_028_07-net_max-sym TAM aldehyde 2 28 dia 7 max-symmetry 12.41719 12.18254 12.41719 0.496863 1824.42 3671.88 0.333975 0.672167 0.091925 0.185011 O=Cc1ccc(s1)c1ccc(s1)C=O 4.357603 23.271755 99.707380 141.564753 95.3498 118.293 TAM_with_aldehyde_dia_028_07-net TAM aldehyde 2 28 dia 7 close-packed 17.15545 11.71938 17.15545 0.496863 1534.37 3088.11 0.473775 0.953532 0.113025 0.227477 O=Cc1ccc(s1)c1ccc(s1)C=O 9.426876 44.497591 145.664973 192.416276 136.238 147.919 TAM_with_aldehyde_dia_028_08-net_max-sym TAM aldehyde 2 28 dia 8 max-symmetry 12.77154 11.69367 12.77154 0.567844 1646.67 2899.86 0.311475 0.548522 0.082225 0.144802 O=Cc1ccc(s1)c1ccc(s1)C=O 5.112655 26.937819 104.682066 141.202437 99.5694 114.265 TAM_with_aldehyde_dia_028_08-net TAM aldehyde 2 28 dia 8 close-packed 16.67903 11.71938 16.53869 0.567844 1580.18 2782.77 0.410825 0.723482 0.10585 0.186407 O=Cc1ccc(s1)c1ccc(s1)C=O 11.404674 53.268843 159.869471 200.779067 148.465 147.51 TAM_with_aldehyde_dia_028 TAM aldehyde 2 28 dia 1 none 36.70365 30.17779 36.69157 0.0709805 546.096 7693.6 0.888675 12.52 0.055975 0.788597 O=Cc1ccc(s1)c1ccc(s1)C=O 1.383229 7.742120 47.843321 87.513255 46.4601 79.7711 TAM_with_aldehyde_dia_029_02-net_max-sym TAM aldehyde 2 29 dia 2 max-symmetry 13.37436 10.85238 13.37436 0.237272 1862.88 7851.27 0.6077 2.5612 0.1741 0.733758 O=Cc1ccc([nH]1)C=O 2.695060 15.158697 94.232187 159.083264 91.5371 143.925 TAM_with_aldehyde_dia_029_02-net TAM aldehyde 2 29 dia 2 close-packed 20.83172 16.31513 20.83172 0.237272 1277.67 5384.86 0.663225 2.79522 0.10935 0.460864 O=Cc1ccc([nH]1)C=O 2.875572 15.582569 83.389525 135.454216 80.514 119.872 TAM_with_aldehyde_dia_029_03-net_max-sym TAM aldehyde 2 29 dia 3 max-symmetry 11.55199 8.56585 11.52846 0.355907 2724.61 7655.39 0.418275 1.17524 0.148275 0.416611 O=Cc1ccc([nH]1)C=O 5.647284 31.304208 144.873124 197.236842 139.226 165.933 TAM_with_aldehyde_dia_029_03-net TAM aldehyde 2 29 dia 3 close-packed 16.78055 11.87570 16.73194 0.355907 1608 4518.03 0.526 1.47791 0.1257 0.353182 O=Cc1ccc([nH]1)C=O 4.492433 23.908911 110.439910 164.225736 105.947 140.317 TAM_with_aldehyde_dia_029_04-net_max-sym TAM aldehyde 2 29 dia 4 max-symmetry 9.85129 8.23740 9.85129 0.474543 2691.51 5671.79 0.273875 0.577134 0.087975 0.185389 O=Cc1ccc([nH]1)C=O 9.624945 49.556468 158.524096 194.350652 148.899 144.794 TAM_with_aldehyde_dia_029_04-net TAM aldehyde 2 29 dia 4 close-packed 12.12197 10.20164 11.56469 0.474543 1903.22 4010.64 0.391775 0.825584 0.1285 0.270787 O=Cc1ccc([nH]1)C=O 6.545911 34.863165 142.540574 189.943507 135.995 155.08 TAM_with_aldehyde_dia_029_05-net_max-sym TAM aldehyde 2 29 dia 5 max-symmetry 9.35727 8.10458 9.35727 0.593179 2228.58 3757.01 0.1917 0.323174 0.0528 0.0890119 O=Cc1ccc([nH]1)C=O 10.568495 50.611017 145.309711 175.643533 134.741 125.033 TAM_with_aldehyde_dia_029_05-net TAM aldehyde 2 29 dia 5 close-packed 11.03478 9.94725 10.70905 0.593179 1944.98 3278.92 0.274975 0.463562 0.093125 0.156993 O=Cc1ccc([nH]1)C=O 9.592401 50.656922 160.767465 193.681281 151.175 143.024 TAM_with_aldehyde_dia_029 TAM aldehyde 2 29 dia 1 none 24.12703 20.39560 23.69299 0.118636 950.038 8008.02 0.802375 6.76335 0.09395 0.79192 O=Cc1ccc([nH]1)C=O 1.709246 9.797324 58.158300 104.360357 56.4491 94.563 TAM_with_aldehyde_dia_030_02-net_max-sym TAM aldehyde 2 30 dia 2 max-symmetry 20.71203 17.25180 20.71203 0.1099 915.463 8329.94 0.81495 7.41536 0.097075 0.883301 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 1.535322 8.761916 53.456537 97.252698 51.9212 88.4908 TAM_with_aldehyde_dia_030_02-net TAM aldehyde 2 30 dia 2 close-packed 39.18786 32.04279 38.83089 0.1099 607.001 5523.2 0.84295 7.67013 0.055025 0.500681 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 1.504199 8.494849 49.878955 88.407801 48.3748 79.913 TAM_with_aldehyde_dia_030_03-net_max-sym TAM aldehyde 2 30 dia 3 max-symmetry 17.55189 16.38311 17.10919 0.16485 1372.48 8325.63 0.718775 4.36016 0.1467 0.889898 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 1.898713 10.873577 66.598338 119.463112 64.6996 108.59 TAM_with_aldehyde_dia_030_03-net TAM aldehyde 2 30 dia 3 close-packed 34.25852 28.20971 34.25852 0.16485 752.835 4566.78 0.779675 4.72959 0.0648 0.393084 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 1.921435 10.593923 56.807953 96.528232 54.8865 85.9343 TAM_with_aldehyde_dia_030_04-net_max-sym TAM aldehyde 2 30 dia 4 max-symmetry 18.64754 14.48272 16.72462 0.219801 1831.02 8330.35 0.6253 2.84485 0.164325 0.74761 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 2.533272 14.645723 85.245742 142.036617 82.7125 127.391 TAM_with_aldehyde_dia_030_04-net TAM aldehyde 2 30 dia 4 close-packed 29.34535 25.14417 29.00552 0.219801 903.319 4109.72 0.714875 3.25238 0.072025 0.327683 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 2.408096 12.963486 63.630783 104.307063 61.2227 91.3436 TAM_with_aldehyde_dia_030_05-net_max-sym TAM aldehyde 2 30 dia 5 max-symmetry 15.90625 15.31536 15.86790 0.274751 2174.16 7913.2 0.53315 1.94049 0.1325 0.482255 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 3.722219 21.322144 103.522509 158.341236 99.8003 137.019 TAM_with_aldehyde_dia_030_05-net TAM aldehyde 2 30 dia 5 close-packed 24.61566 22.30802 24.61566 0.274751 1052.79 3831.8 0.651925 2.37279 0.079575 0.289626 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 2.894621 15.303901 70.596561 112.250167 67.7019 96.9463 TAM_with_aldehyde_dia_030_06-net_max-sym TAM aldehyde 2 30 dia 6 max-symmetry 15.97473 14.51862 15.67903 0.329701 2004.12 6078.6 0.469475 1.42394 0.1167 0.353957 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 4.123975 23.148108 104.280157 154.573074 100.156 131.425 TAM_with_aldehyde_dia_030_06-net TAM aldehyde 2 30 dia 6 close-packed 21.51574 17.81694 21.51574 0.329701 1200.86 3642.27 0.587025 1.78048 0.08705 0.264027 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 3.373462 17.757196 77.689654 120.191598 74.3162 102.434 TAM_with_aldehyde_dia_030_07-net_max-sym TAM aldehyde 2 30 dia 7 max-symmetry 15.24642 14.87152 15.06384 0.384651 1816.05 4721.29 0.43235 1.12401 0.105375 0.27395 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 4.679768 25.654348 108.428909 156.393980 103.749 130.74 TAM_with_aldehyde_dia_030_07-net TAM aldehyde 2 30 dia 7 close-packed 18.72285 15.15346 18.58807 0.384651 1351.4 3513.31 0.526275 1.36819 0.095675 0.248732 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 3.837249 20.213757 84.935151 128.828044 81.0979 108.614 TAM_with_aldehyde_dia_030_08-net TAM aldehyde 2 30 dia 8 close-packed 17.29112 13.23833 17.04745 0.439601 1498.97 3409.85 0.463325 1.05397 0.10155 0.231005 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 4.384374 22.758413 93.402324 138.274087 89.0179 115.516 TAM_with_aldehyde_dia_030_09-net TAM aldehyde 2 30 dia 9 close-packed 16.01968 12.95171 16.01968 0.494551 1639.23 3314.58 0.398025 0.80482 0.09845 0.199069 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 5.170419 26.619781 103.300469 145.782397 98.1301 119.163 TAM_with_aldehyde_dia_030_10-net TAM aldehyde 2 30 dia 10 close-packed 15.15327 12.95171 15.08018 0.549501 1578.2 2872.07 0.346575 0.630708 0.08265 0.150409 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 5.863405 29.105991 104.126631 142.457430 98.2632 113.351 TAM_with_aldehyde_dia_030 TAM aldehyde 2 30 dia 1 none 42.68957 34.52239 42.66292 0.0549501 457.297 8322.04 0.906425 16.4954 0.04845 0.881708 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 1.225441 6.920716 42.791619 78.957527 41.5662 72.0368 TAM_with_aldehyde_dia_031_02-net TAM aldehyde 2 31 dia 2 close-packed 20.21773 14.79017 20.21773 0.251892 1609.73 6390.56 0.596025 2.36619 0.117025 0.464584 O=Cc1[nH]c(c(c1C)C)C1CCCC(C1)c1[nH]c(c(c1C)C)C=O 3.421011 17.917561 86.035313 135.514516 82.6143 117.597 TAM_with_aldehyde_dia_031 TAM aldehyde 2 31 dia 1 none 25.75939 19.14985 24.98133 0.125946 1020.15 8099.9 0.781125 6.20207 0.10075 0.799947 O=Cc1[nH]c(c(c1C)C)C1CCCC(C1)c1[nH]c(c(c1C)C)C=O 1.764286 9.848112 58.474853 103.250611 56.7106 93.4025 TAM_with_aldehyde_dia_032_02-net_max-sym TAM aldehyde 2 32 dia 2 max-symmetry 16.41068 12.28350 15.59842 0.193401 1644.73 8504.25 0.660475 3.41505 0.15675 0.810492 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 2.395482 13.422758 77.750796 133.480510 75.3553 120.058 TAM_with_aldehyde_dia_032_02-net TAM aldehyde 2 32 dia 2 close-packed 27.01600 20.59756 26.79084 0.193401 1084.26 5606.26 0.7092 3.66699 0.091775 0.474532 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 2.474045 12.998059 65.934732 109.133738 63.4607 96.1357 TAM_with_aldehyde_dia_032_03-net_max-sym TAM aldehyde 2 32 dia 3 max-symmetry 12.75555 10.07310 12.75555 0.290102 2426.57 8364.54 0.494 1.70285 0.16455 0.567215 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 3.795403 21.533329 115.575743 174.929081 111.78 153.396 TAM_with_aldehyde_dia_032_03-net TAM aldehyde 2 32 dia 3 close-packed 23.16841 16.64060 23.15916 0.290102 1301.72 4487.13 0.59165 2.03946 0.0968 0.333676 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 3.296481 16.719437 75.480537 119.128509 72.1841 102.409 TAM_with_aldehyde_dia_032_04-net_max-sym TAM aldehyde 2 32 dia 4 max-symmetry 11.78518 9.86368 11.78518 0.386802 2567.02 6636.52 0.367675 0.950551 0.112275 0.290265 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 6.303005 34.706024 137.218035 182.152307 130.915 147.446 TAM_with_aldehyde_dia_032_04-net TAM aldehyde 2 32 dia 4 close-packed 19.62071 13.82752 19.46931 0.386802 1517.89 3924.2 0.4713 1.21845 0.09695 0.250645 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 4.179296 20.749230 85.135966 128.350158 80.9567 107.601 TAM_with_aldehyde_dia_032_05-net TAM aldehyde 2 32 dia 5 close-packed 15.85375 10.03640 15.85375 0.483503 1722.15 3561.82 0.356025 0.736346 0.095275 0.197052 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 5.120090 25.001968 96.387989 138.219887 91.2679 113.218 TAM_with_aldehyde_dia_032_06-net TAM aldehyde 2 32 dia 6 close-packed 12.57353 7.22862 11.99527 0.580203 1865.15 3214.64 0.24355 0.419767 0.071975 0.124051 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 6.368794 31.303947 108.645756 143.108334 102.277 111.804 TAM_with_aldehyde_dia_032 TAM aldehyde 2 32 dia 1 none 29.66905 23.09410 29.47586 0.0967005 823.254 8513.44 0.830725 8.5907 0.083 0.85832 O=Cc1[nH]c(c(c1C)C)C1CCCC(=C1)c1[nH]c(c(c1C)C)C=O 1.630775 9.082221 53.460213 94.856198 51.8294 85.774 TAM_with_aldehyde_dia_033_02-net_max-sym TAM aldehyde 2 33 dia 2 max-symmetry 28.84550 25.84286 28.08568 0.0730776 585.001 8005.2 0.884875 12.1087 0.060875 0.833019 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 1.346009 7.839618 47.715982 87.431159 46.37 79.5915 TAM_with_aldehyde_dia_033_02-net TAM aldehyde 2 33 dia 2 close-packed 50.42032 41.96565 49.66391 0.0730776 402.262 5504.6 0.901925 12.342 0.037825 0.517601 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 1.420721 8.140904 46.925123 83.609792 45.5044 75.4689 TAM_with_aldehyde_dia_033_03-net_max-sym TAM aldehyde 2 33 dia 3 max-symmetry 27.52633 26.15739 27.52633 0.109616 878.497 8014.29 0.8237 7.51439 0.090725 0.827659 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 1.565761 9.182953 55.767242 101.430378 54.2015 92.2474 TAM_with_aldehyde_dia_033_03-net TAM aldehyde 2 33 dia 3 close-packed 46.65074 37.58092 46.65074 0.109616 510.598 4658.04 0.86135 7.85786 0.045175 0.412119 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 1.794309 10.206820 53.604327 91.653007 51.81 81.4462 TAM_with_aldehyde_dia_033_04-net_max-sym TAM aldehyde 2 33 dia 4 max-symmetry 27.90396 25.50319 27.90396 0.146155 1173.03 8025.9 0.7677 5.25264 0.122975 0.841401 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 1.811462 10.819754 65.970560 118.314874 64.1591 107.495 TAM_with_aldehyde_dia_033_04-net TAM aldehyde 2 33 dia 4 close-packed 42.32362 34.59049 42.32362 0.146155 620.066 4242.52 0.820225 5.61202 0.05185 0.35476 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 2.249012 12.383851 60.280237 99.572766 58.0312 87.1889 TAM_with_aldehyde_dia_033_05-net_max-sym TAM aldehyde 2 33 dia 5 max-symmetry 26.57004 26.33046 26.57004 0.182694 1464.16 8014.27 0.710625 3.8897 0.142125 0.777941 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 2.278665 13.618084 79.439414 135.195244 77.1607 121.577 TAM_with_aldehyde_dia_033_05-net TAM aldehyde 2 33 dia 5 close-packed 37.86487 30.69078 37.86487 0.182694 726.998 3979.32 0.7795 4.2667 0.0602 0.329513 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 2.729211 14.589906 66.940675 107.586100 64.2115 92.9962 TAM_with_aldehyde_dia_033_06-net_max-sym TAM aldehyde 2 33 dia 6 max-symmetry 27.00290 25.46503 27.00290 0.219233 1744.23 7956.08 0.649825 2.96409 0.1323 0.603468 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 3.088773 17.774768 92.866808 148.812844 89.778 131.038 TAM_with_aldehyde_dia_033_06-net TAM aldehyde 2 33 dia 6 close-packed 33.28494 26.72828 33.27892 0.219233 835.221 3809.75 0.736425 3.3591 0.0661 0.301506 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 3.203176 16.817023 73.703400 115.488069 70.5002 98.671 TAM_with_aldehyde_dia_033_07-net_max-sym* TAM aldehyde 2 33 dia 7 max-symmetry 26.17885 25.89038 26.17885 0.255771 1779.19 6956.17 0.602325 2.35493 0.116375 0.454996 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 3.956862 20.937844 99.857588 153.068848 95.9007 132.131 TAM_with_aldehyde_dia_033_07-net TAM aldehyde 2 33 dia 7 close-packed 28.16019 23.51909 27.80224 0.255771 942.891 3686.46 0.695425 2.71893 0.0751 0.293621 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 3.684272 19.056640 80.427051 123.491966 76.7428 104.435 TAM_with_aldehyde_dia_033_08-net_max-sym* TAM aldehyde 2 33 dia 8 max-symmetry 26.02794 25.50319 26.02794 0.29231 1713.1 5860.56 0.56465 1.93168 0.107625 0.368188 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 4.141477 22.880730 102.214458 152.499859 98.073 129.619 TAM_with_aldehyde_dia_033_08-net TAM aldehyde 2 33 dia 8 close-packed 26.81405 21.04299 26.81405 0.29231 1050.43 3593.54 0.6557 2.24316 0.08095 0.276932 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 4.163748 21.291994 87.157018 131.626379 82.9933 110.334 TAM_with_aldehyde_dia_033_09-net_max-sym* TAM aldehyde 2 33 dia 9 max-symmetry 25.93757 25.74134 25.93757 0.328849 1639.52 4985.62 0.53575 1.62917 0.09655 0.2936 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 4.429792 23.346974 104.044911 153.175414 99.6151 129.828 TAM_with_aldehyde_dia_033_09-net TAM aldehyde 2 33 dia 9 close-packed 26.61721 21.04299 26.61721 0.328849 1158.26 3522.17 0.61605 1.87335 0.088475 0.269044 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 4.646270 23.462557 93.983439 139.843428 89.3372 116.381 TAM_with_aldehyde_dia_033_10-net_max-sym* TAM aldehyde 2 33 dia 10 max-symmetry 26.37850 25.45961 26.34533 0.365388 1484.9 4063.89 0.518875 1.42007 0.09235 0.252745 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 4.352016 23.191423 104.391489 152.382923 100.039 129.192 TAM_with_aldehyde_dia_033_10-net TAM aldehyde 2 33 dia 10 close-packed 24.89019 21.04299 24.21071 0.365388 1265.3 3462.88 0.5767 1.57832 0.0969 0.265198 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 5.128458 25.779871 101.346943 148.842427 96.2185 123.063 TAM_with_aldehyde_dia_033_11-net* TAM aldehyde 2 33 dia 11 close-packed 22.79232 21.04299 22.41603 0.401927 1374.15 3418.92 0.53595 1.33345 0.09865 0.245443 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 5.682113 28.726309 110.119176 157.241844 104.437 128.516 TAM_with_aldehyde_dia_033_12-net* TAM aldehyde 2 33 dia 12 close-packed 21.64081 21.04299 21.58372 0.438465 1361.45 3105.03 0.501125 1.14291 0.0914 0.208454 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 6.487840 31.402058 114.836737 159.881708 108.349 128.48 TAM_with_aldehyde_dia_033 TAM aldehyde 2 33 dia 1 none 52.93328 46.46688 52.74201 0.0365388 292.96 8017.79 0.94225 25.7877 0.0305 0.83473 O=Cc1ccc(s1)c1ccc(s1)C(=O)CCC(=O)c1ccc(s1)c1ccc(s1)C=O 1.129822 6.498223 40.043747 74.369112 38.9139 67.8709 TAM_with_aldehyde_dia_034 TAM aldehyde 2 34 dia 1 none 19.48421 13.35312 19.48421 0.216223 1414.33 6541.05 0.6989 3.23231 0.13325 0.616261 O=Cc1[nH]c(c(c1C(F)(F)F)C(F)(F)F)C=O 2.231931 12.818128 73.826586 127.521985 71.5947 114.704 TAM_with_aldehyde_dia_035_02-net_max-sym TAM aldehyde 2 35 dia 2 max-symmetry 16.72187 12.58943 16.62784 0.188455 1544.83 8197.35 0.67975 3.60696 0.14535 0.771271 O=Cc1[nH]c(c(c1C)C)Cc1nn(c(c1)Cc1[nH]c(c(c1C)C)C=O)Cc1ccccc1 2.302845 13.009129 75.787374 130.410683 73.4845 117.402 TAM_with_aldehyde_dia_035_02-net TAM aldehyde 2 35 dia 2 close-packed 28.10079 20.00292 28.10079 0.188455 1238.67 6572.75 0.698675 3.70738 0.095175 0.505027 O=Cc1[nH]c(c(c1C)C)Cc1nn(c(c1)Cc1[nH]c(c(c1C)C)C=O)Cc1ccccc1 3.167416 16.146639 73.251919 117.573024 70.0845 101.426 TAM_with_aldehyde_dia_035_03-net_max-sym TAM aldehyde 2 35 dia 3 max-symmetry 13.38899 8.98217 12.83517 0.282683 2260.98 7998.28 0.51905 1.83616 0.17185 0.607925 O=Cc1[nH]c(c(c1C)C)Cc1nn(c(c1)Cc1[nH]c(c(c1C)C)C=O)Cc1ccccc1 3.499233 20.028050 111.322652 172.671688 107.823 152.644 TAM_with_aldehyde_dia_035_03-net TAM aldehyde 2 35 dia 3 close-packed 21.11339 14.46213 21.11339 0.282683 1673.29 5919.32 0.5629 1.99128 0.11235 0.397442 O=Cc1[nH]c(c(c1C)C)Cc1nn(c(c1)Cc1[nH]c(c(c1C)C)C=O)Cc1ccccc1 4.916077 24.126987 94.004080 140.733587 89.088 116.607 TAM_with_aldehyde_dia_035_04-net TAM aldehyde 2 35 dia 4 close-packed 14.25116 10.23900 14.24606 0.37691 2079.61 5517.51 0.4283 1.13634 0.117675 0.312209 O=Cc1[nH]c(c(c1C)C)Cc1nn(c(c1)Cc1[nH]c(c(c1C)C)C=O)Cc1ccccc1 6.799596 32.617536 117.254384 165.722270 110.455 133.105 TAM_with_aldehyde_dia_035_05-net TAM aldehyde 2 35 dia 5 close-packed 10.94980 10.00565 10.94980 0.471138 2261.99 4801.12 0.31065 0.659361 0.08845 0.187737 O=Cc1[nH]c(c(c1C)C)Cc1nn(c(c1)Cc1[nH]c(c(c1C)C)C=O)Cc1ccccc1 9.862229 44.635338 135.689473 174.738507 125.827 130.103 TAM_with_aldehyde_dia_035 TAM aldehyde 2 35 dia 1 none 33.20942 26.83881 33.11946 0.0942276 785.375 8334.87 0.837875 8.89203 0.075425 0.800456 O=Cc1[nH]c(c(c1C)C)Cc1nn(c(c1)Cc1[nH]c(c(c1C)C)C=O)Cc1ccccc1 1.597635 8.923038 52.933903 93.911970 51.3363 84.9889 TAM_with_aldehyde_dia_036_02-net_max-sym TAM aldehyde 2 36 dia 2 max-symmetry 16.74049 12.15573 14.52480 0.201314 1684.57 8367.87 0.6507 3.23226 0.158025 0.784966 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 2.486128 13.992274 82.115287 139.967083 79.6292 125.975 TAM_with_aldehyde_dia_036_02-net TAM aldehyde 2 36 dia 2 close-packed 22.17423 18.17607 22.07246 0.201314 1155.67 5740.6 0.70175 3.48584 0.101525 0.504311 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 3.015706 16.019814 77.347205 123.715048 74.3315 107.695 TAM_with_aldehyde_dia_036_03-net_max-sym TAM aldehyde 2 36 dia 3 max-symmetry 14.17950 11.40776 14.17950 0.301972 2307.32 7640.85 0.486875 1.61232 0.14575 0.482661 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 3.971796 22.352906 116.770522 175.014081 112.799 152.661 TAM_with_aldehyde_dia_036_03-net TAM aldehyde 2 36 dia 3 close-packed 16.97151 13.49742 16.95508 0.301972 1462.71 4843.86 0.576875 1.91036 0.120225 0.398133 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 4.707009 23.981250 99.331395 147.829639 94.6244 123.848 TAM_with_aldehyde_dia_036_04-net_max-sym TAM aldehyde 2 36 dia 4 max-symmetry 12.74148 11.50185 12.47977 0.402629 2151.71 5344.14 0.366575 0.910454 0.108225 0.268796 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 4.975825 27.174433 122.223283 170.462582 117.247 143.288 TAM_with_aldehyde_dia_036_04-net TAM aldehyde 2 36 dia 4 close-packed 15.51040 11.52785 13.68183 0.402629 1766.96 4388.57 0.452875 1.1248 0.12835 0.31878 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 6.490699 32.797638 124.473807 172.756885 117.983 139.959 TAM_with_aldehyde_dia_036_05-net_max-sym TAM aldehyde 2 36 dia 5 max-symmetry 12.46048 11.16418 12.24404 0.503286 1756.99 3491.03 0.321425 0.638653 0.098675 0.196061 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 7.749588 40.211584 137.485963 174.185685 129.736 133.974 TAM_with_aldehyde_dia_036_05-net TAM aldehyde 2 36 dia 5 close-packed 13.09971 11.12922 12.84536 0.503286 1866.35 3708.33 0.33715 0.669897 0.1036 0.205847 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 8.492869 43.234811 143.758361 181.874178 135.265 138.639 TAM_with_aldehyde_dia_036 TAM aldehyde 2 36 dia 1 none 29.23083 23.12524 29.06123 0.100657 842.777 8372.74 0.82605 8.20657 0.083575 0.830293 O=Cc1[nH]c(c(c1C)C)Cc1[nH]c(c(c1C)C)C=O 1.675474 9.243252 54.901048 97.006120 53.2256 87.7629 TAM_with_aldehyde_dia_037_02-net_max-sym TAM aldehyde 2 37 dia 2 max-symmetry 17.69951 12.15962 17.58545 0.215331 1594.48 7404.78 0.6521 3.02836 0.1446 0.671523 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 3.000334 16.328613 87.390685 144.381282 84.3904 128.053 TAM_with_aldehyde_dia_037_02-net TAM aldehyde 2 37 dia 2 close-packed 27.13038 18.92473 27.08629 0.215331 1031.13 4788.58 0.709025 3.29272 0.093075 0.432241 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 3.342950 16.477676 74.042990 118.235081 70.7 101.757 TAM_with_aldehyde_dia_037_03-net_max-sym TAM aldehyde 2 37 dia 3 max-symmetry 14.32116 9.92983 14.28305 0.322997 2164.63 6701.72 0.49225 1.52401 0.16525 0.511614 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 4.820464 26.618871 127.400998 184.536887 122.581 157.918 TAM_with_aldehyde_dia_037_03-net TAM aldehyde 2 37 dia 3 close-packed 23.75197 15.36965 22.94103 0.322997 1249.23 3867.61 0.593125 1.83632 0.102775 0.318192 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 4.848874 22.637284 88.481228 133.212554 83.6324 110.575 TAM_with_aldehyde_dia_037_04-net_max-sym TAM aldehyde 2 37 dia 4 max-symmetry 12.00841 10.21948 11.80697 0.430663 2526.34 5866.16 0.35515 0.824659 0.107625 0.249905 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 9.714553 44.536940 151.336585 196.045744 141.622 151.509 TAM_with_aldehyde_dia_037_04-net TAM aldehyde 2 37 dia 4 close-packed 18.91143 12.64860 18.77535 0.430663 1459.72 3389.48 0.480675 1.11613 0.11215 0.260413 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 6.427948 29.101887 103.500167 148.214605 97.0722 119.113 TAM_with_aldehyde_dia_037_05-net_max-sym TAM aldehyde 2 37 dia 5 max-symmetry 12.10029 9.59544 12.05547 0.538329 2079.27 3862.45 0.270575 0.502621 0.078075 0.145032 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 14.714184 56.056732 155.200084 188.977221 140.486 132.92 TAM_with_aldehyde_dia_037_05-net TAM aldehyde 2 37 dia 5 close-packed 14.80635 10.78927 14.60759 0.538329 1633.14 3033.73 0.369025 0.685501 0.109475 0.203361 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 8.245065 36.846253 121.106267 161.510408 112.861 124.664 TAM_with_aldehyde_dia_037_06-net_max-sym TAM aldehyde 2 37 dia 6 max-symmetry 10.67471 9.78870 10.67464 0.645994 1841.16 2850.12 0.2188 0.338703 0.06515 0.100852 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 12.478267 52.405486 138.557398 168.026009 126.079 115.621 TAM_with_aldehyde_dia_037_06-net TAM aldehyde 2 37 dia 6 close-packed 12.80452 10.65831 12.20470 0.645994 1642.21 2542.15 0.267225 0.413665 0.084825 0.131309 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 11.342674 47.256331 130.506628 159.678446 119.164 112.422 TAM_with_aldehyde_dia_037 TAM aldehyde 2 37 dia 1 none 29.38929 23.22626 29.38929 0.107666 798.548 7416.92 0.82465 7.65936 0.07715 0.71657 O=Cc1[nH]c(c(c1C)C)C1CCC2C(=C1)C=C(CC2)c1[nH]c(c(c1C)C)C=O 1.908567 10.342002 57.561928 99.919950 55.6534 89.5779 TAM_with_aldehyde_dia_038_02-net_max-sym TAM aldehyde 2 38 dia 2 max-symmetry 18.15137 13.45629 18.00688 0.183812 1460.09 7943.38 0.693775 3.77438 0.13925 0.757568 O=Cc1ccc([nH]1)C1CCC2C(=C1)C=C(CC2)c1ccc([nH]1)C=O 2.226694 12.544167 73.810606 128.462454 71.5839 115.918 TAM_with_aldehyde_dia_038_02-net TAM aldehyde 2 38 dia 2 close-packed 28.52404 22.04230 28.35045 0.183812 996.989 5423.97 0.732275 3.98383 0.086025 0.468006 O=Cc1ccc([nH]1)C1CCC2C(=C1)C=C(CC2)c1ccc([nH]1)C=O 2.414003 12.999228 66.989074 111.235564 64.5751 98.2363 TAM_with_aldehyde_dia_038_03-net_max-sym TAM aldehyde 2 38 dia 3 max-symmetry 15.19481 11.99286 15.18858 0.275718 2115.59 7673.03 0.543475 1.97113 0.182025 0.660186 O=Cc1ccc([nH]1)C1CCC2C(=C1)C=C(CC2)c1ccc([nH]1)C=O 3.307746 18.807955 105.900053 167.347586 102.592 148.54 TAM_with_aldehyde_dia_038_03-net TAM aldehyde 2 38 dia 3 close-packed 24.38027 17.10171 24.38027 0.275718 1256.96 4558.88 0.6207 2.25122 0.10005 0.362871 O=Cc1ccc([nH]1)C1CCC2C(=C1)C=C(CC2)c1ccc([nH]1)C=O 3.548394 18.335175 82.124906 127.908679 78.5765 109.574 TAM_with_aldehyde_dia_038_04-net TAM aldehyde 2 38 dia 4 close-packed 19.51357 12.62173 19.51357 0.367624 1512.79 4115.04 0.50965 1.38634 0.11175 0.303979 O=Cc1ccc([nH]1)C1CCC2C(=C1)C=C(CC2)c1ccc([nH]1)C=O 4.800076 24.045310 98.138112 145.161731 93.338 121.116 TAM_with_aldehyde_dia_038_05-net TAM aldehyde 2 38 dia 5 close-packed 15.15246 11.17080 15.02775 0.45953 1755.98 3821.26 0.397125 0.864199 0.1125 0.244816 O=Cc1ccc([nH]1)C1CCC2C(=C1)C=C(CC2)c1ccc([nH]1)C=O 6.178594 30.902109 117.372017 162.305035 111.193 131.403 TAM_with_aldehyde_dia_038_06-net TAM aldehyde 2 38 dia 6 close-packed 13.52262 10.54114 13.49488 0.551435 1797.14 3259.03 0.303 0.549475 0.089725 0.162712 O=Cc1ccc([nH]1)C1CCC2C(=C1)C=C(CC2)c1ccc([nH]1)C=O 8.368640 39.783403 130.247635 166.216827 121.879 126.433 TAM_with_aldehyde_dia_038 TAM aldehyde 2 38 dia 1 none 31.58529 26.57072 31.51700 0.0919059 731.059 7954.43 0.8463 9.20833 0.072325 0.786946 O=Cc1ccc([nH]1)C1CCC2C(=C1)C=C(CC2)c1ccc([nH]1)C=O 1.550449 8.628211 51.554497 92.505299 50.004 83.8771 TAM_with_aldehyde_dia_039_02-net_max-sym TAM aldehyde 2 39 dia 2 max-symmetry 17.36696 14.39889 17.36696 0.144477 1195.95 8277.78 0.75715 5.24063 0.1263 0.874189 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 1.803228 10.196799 62.481799 112.755238 60.6786 102.558 TAM_with_aldehyde_dia_039_02-net TAM aldehyde 2 39 dia 2 close-packed 32.01017 25.75785 31.98992 0.144477 774.716 5362.22 0.7978 5.52199 0.073475 0.508559 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 1.834072 10.206071 58.072668 100.425249 56.2386 90.2192 TAM_with_aldehyde_dia_039_03-net_max-sym TAM aldehyde 2 39 dia 3 max-symmetry 15.64452 13.72682 15.64452 0.216715 1792.94 8273.27 0.639375 2.9503 0.172275 0.794937 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 2.493885 14.216021 85.559351 145.671479 83.0655 131.455 TAM_with_aldehyde_dia_039_03-net TAM aldehyde 2 39 dia 3 close-packed 28.36817 22.48225 26.91805 0.216715 949.137 4379.65 0.719425 3.31968 0.08345 0.385068 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 2.623120 13.961319 68.369299 111.958462 65.7462 97.9971 TAM_with_aldehyde_dia_039_04-net_max-sym TAM aldehyde 2 39 dia 4 max-symmetry 14.96204 12.74596 14.96204 0.288954 2337.81 8090.59 0.517525 1.79103 0.1429 0.494543 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 4.160751 23.156525 115.075497 173.594048 110.915 150.438 TAM_with_aldehyde_dia_039_04-net TAM aldehyde 2 39 dia 4 close-packed 24.11017 19.53180 24.04639 0.288954 1126.3 3897.87 0.640275 2.21584 0.092825 0.321245 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 3.591522 18.207174 78.744257 122.877278 75.1527 104.67 TAM_with_aldehyde_dia_039_05-net_max-sym TAM aldehyde 2 39 dia 5 max-symmetry 13.98518 12.77678 13.98518 0.361192 2135.19 5911.52 0.42665 1.18123 0.119775 0.33161 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 4.255917 23.555964 112.334145 165.200527 108.078 141.645 TAM_with_aldehyde_dia_039_05-net TAM aldehyde 2 39 dia 5 close-packed 19.74801 15.79625 19.57090 0.361192 1302.65 3606.54 0.5622 1.55651 0.10165 0.281429 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 4.606535 22.584780 89.152037 134.146375 84.5455 111.562 TAM_with_aldehyde_dia_039_06-net_max-sym TAM aldehyde 2 39 dia 6 max-symmetry 13.84365 12.76285 13.74192 0.43343 1792.14 4134.79 0.384075 0.886128 0.10895 0.251367 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 5.323704 28.187630 115.616536 161.533616 110.293 133.346 TAM_with_aldehyde_dia_039_06-net TAM aldehyde 2 39 dia 6 close-packed 15.74304 12.23791 15.73341 0.43343 1479.87 3414.33 0.48305 1.11448 0.1108 0.255635 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 5.547032 27.016572 100.562038 146.229769 95.015 119.213 TAM_with_aldehyde_dia_039_07-net_max-sym TAM aldehyde 2 39 dia 7 max-symmetry 13.38027 12.87475 13.38027 0.505669 1673.68 3309.83 0.3655 0.722805 0.106325 0.210266 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 7.727919 37.660350 129.905472 171.416380 122.178 133.756 TAM_with_aldehyde_dia_039_07-net TAM aldehyde 2 39 dia 7 close-packed 14.45600 11.42203 14.03765 0.505669 1654.45 3271.81 0.405475 0.801859 0.1151 0.227619 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 6.617457 32.085989 114.403653 158.779752 107.786 126.694 TAM_with_aldehyde_dia_039_08-net_max-sym TAM aldehyde 2 39 dia 8 max-symmetry 13.25243 12.74031 13.25243 0.577907 1616.53 2797.21 0.35365 0.611949 0.10375 0.179527 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 11.851899 50.503278 146.921839 184.891540 135.07 134.388 TAM_with_aldehyde_dia_039_08-net TAM aldehyde 2 39 dia 8 close-packed 13.76684 11.42202 13.69331 0.577907 1783.99 3086.98 0.3283 0.568084 0.098875 0.171091 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 8.300974 39.850954 127.168746 164.576231 118.868 124.725 TAM_with_aldehyde_dia_039 TAM aldehyde 2 39 dia 1 none 34.86071 29.15584 34.68632 0.0722384 598.452 8284.4 0.87845 12.1604 0.063525 0.87938 O=Cc1ccc(o1)C(c1ccc(o1)C=O)(C)C 1.353270 7.560979 46.926722 85.851468 45.5735 78.2905 TAM_with_aldehyde_dia_040_02-net_max-sym TAM aldehyde 2 40 dia 2 max-symmetry 26.33566 22.36879 26.33167 0.109773 902.21 8218.91 0.81725 7.44494 0.093325 0.850167 O=Cc1ccc(o1)C(c1ccc(o1)c1ccc(o1)c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 1.677158 9.528291 55.568382 98.981403 53.8912 89.4531 TAM_with_aldehyde_dia_040_02-net TAM aldehyde 2 40 dia 2 close-packed 38.97869 32.78595 38.97869 0.109773 645.362 5879.08 0.83595 7.61529 0.056975 0.519028 O=Cc1ccc(o1)C(c1ccc(o1)c1ccc(o1)c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 1.790756 9.905585 53.326017 91.949131 51.5353 82.0435 TAM_with_aldehyde_dia_040_03-net_max-sym TAM aldehyde 2 40 dia 3 max-symmetry 24.56435 23.40839 24.56396 0.164659 1296.29 7872.59 0.728025 4.42141 0.130025 0.789663 O=Cc1ccc(o1)C(c1ccc(o1)c1ccc(o1)c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 2.133463 12.221893 69.160384 119.787222 67.0269 107.565 TAM_with_aldehyde_dia_040 TAM aldehyde 2 40 dia 1 none 42.64256 37.81494 42.64256 0.0548863 451.373 8223.77 0.908175 16.5465 0.048075 0.875902 O=Cc1ccc(o1)C(c1ccc(o1)c1ccc(o1)c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C 1.294745 7.331620 43.799249 79.791417 42.5045 72.4598 TAM_with_aldehyde_dia_041_02-net_max-sym TAM aldehyde 2 41 dia 2 max-symmetry 17.60920 13.66826 17.08867 0.173991 1406.66 8084.64 0.7077 4.06744 0.143425 0.824322 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 2.038300 11.504430 70.248136 124.734625 68.2098 113.23 TAM_with_aldehyde_dia_041_02-net TAM aldehyde 2 41 dia 2 close-packed 27.49957 21.26991 27.02202 0.173991 954.175 5484.03 0.750475 4.31329 0.0876 0.503473 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 2.251295 12.371037 65.502806 109.505969 63.2515 97.1349 TAM_with_aldehyde_dia_041_03-net_max-sym TAM aldehyde 2 41 dia 3 max-symmetry 14.82789 11.70850 14.82789 0.260987 1936.92 7421.5 0.574275 2.20039 0.15675 0.600604 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 2.903119 16.604001 96.689316 157.962405 93.7862 141.358 TAM_with_aldehyde_dia_041_03-net TAM aldehyde 2 41 dia 3 close-packed 24.22652 18.51463 24.21527 0.260987 1176.87 4509.3 0.6465 2.47713 0.1015 0.388908 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 3.535383 17.848108 79.580226 124.612890 76.0448 106.765 TAM_with_aldehyde_dia_041_04-net_max-sym TAM aldehyde 2 41 dia 4 max-symmetry 13.34987 11.87825 13.34764 0.347983 2132.58 6128.41 0.460775 1.32413 0.14465 0.415681 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 4.297537 24.027273 117.616551 172.283568 113.319 148.256 TAM_with_aldehyde_dia_041_04-net TAM aldehyde 2 41 dia 4 close-packed 18.84526 15.50761 18.84526 0.347983 1396.91 4014.29 0.542175 1.55805 0.1081 0.310647 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 4.903015 23.785183 94.202512 139.875579 89.2995 116.09 TAM_with_aldehyde_dia_041_05-net_max-sym TAM aldehyde 2 41 dia 5 max-symmetry 13.23038 10.80335 13.04791 0.434979 2120.27 4874.42 0.38165 0.877399 0.12165 0.279669 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 6.059714 32.876093 130.540561 176.813915 124.481 143.938 TAM_with_aldehyde_dia_041_05-net TAM aldehyde 2 41 dia 5 close-packed 16.92344 10.99751 14.92890 0.434979 1610.63 3702.78 0.44245 1.01718 0.11455 0.263346 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 6.272921 30.147759 110.130340 155.300405 103.857 125.153 TAM_with_aldehyde_dia_041_06-net TAM aldehyde 2 41 dia 6 close-packed 13.82679 10.34640 13.82679 0.521974 1792.55 3434.18 0.341525 0.654294 0.1117 0.213995 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 8.056661 38.074053 128.806268 168.084319 120.75 130.01 TAM_with_aldehyde_dia_041_07-net TAM aldehyde 2 41 dia 7 close-packed 11.66964 10.34640 11.66964 0.60897 1734.35 2848.01 0.2521 0.413978 0.0797 0.130877 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 10.225779 46.307015 132.324532 162.059431 122.099 115.752 TAM_with_aldehyde_dia_041 TAM aldehyde 2 41 dia 1 none 30.66122 25.33088 30.63300 0.0869957 710.142 8162.95 0.854225 9.81916 0.07575 0.870732 O=Cc1ccc(o1)C1(CCCCC1)c1ccc(o1)C=O 1.462828 8.146802 50.161691 90.952381 48.6989 82.8056 TAM_with_aldehyde_dia_042_02-net_max-sym TAM aldehyde 2 42 dia 2 max-symmetry 19.94116 17.29836 19.94116 0.110397 916.465 8301.54 0.81935 7.42185 0.09675 0.876383 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.601993 9.098642 55.697477 101.278391 54.0955 92.1797 TAM_with_aldehyde_dia_042_02-net TAM aldehyde 2 42 dia 2 close-packed 36.80876 30.18967 36.80876 0.110397 613.228 5554.76 0.846825 7.67073 0.05845 0.529453 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.664169 9.316120 53.403738 93.586706 51.7396 84.2706 TAM_with_aldehyde_dia_042_03-net_max-sym TAM aldehyde 2 42 dia 3 max-symmetry 16.52565 15.42865 16.41585 0.165595 1371.49 8282.2 0.728 4.39626 0.1435 0.86657 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.001679 11.452421 70.831629 126.551414 68.83 115.099 TAM_with_aldehyde_dia_042_03-net TAM aldehyde 2 42 dia 3 close-packed 32.23903 26.61780 32.04839 0.165595 764.912 4619.16 0.7847 4.73866 0.0688 0.41547 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.267624 12.278333 62.830598 104.707337 60.563 92.429 TAM_with_aldehyde_dia_042_04-net_max-sym TAM aldehyde 2 42 dia 4 max-symmetry 17.44246 13.81781 17.37667 0.220794 1831.08 8293.17 0.639225 2.89512 0.17305 0.783763 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.808530 16.068622 91.520622 150.873426 88.7121 134.805 TAM_with_aldehyde_dia_042_04-net TAM aldehyde 2 42 dia 4 close-packed 27.72403 23.02323 27.64757 0.220794 919.625 4165.08 0.72405 3.2793 0.07955 0.360291 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.915077 15.436864 72.047564 115.566919 69.1325 100.13 TAM_with_aldehyde_dia_042_05-net_max-sym TAM aldehyde 2 42 dia 5 max-symmetry 15.64949 14.59714 15.56047 0.275992 2226.19 8066.14 0.547825 1.98493 0.157425 0.570396 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.359149 24.739782 114.240036 169.822036 109.881 145.082 TAM_with_aldehyde_dia_042_05-net TAM aldehyde 2 42 dia 5 close-packed 23.30659 20.22712 23.22400 0.275992 1072.51 3886.02 0.66395 2.40568 0.0885 0.320661 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.544357 18.616692 81.534588 126.670663 77.9902 108.054 TAM_with_aldehyde_dia_042_06-net_max-sym TAM aldehyde 2 42 dia 6 max-symmetry 15.35892 13.81601 15.04355 0.331191 2248.24 6788.36 0.4734 1.42939 0.136175 0.411168 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 5.119716 28.212630 118.117700 168.359478 112.998 140.147 TAM_with_aldehyde_dia_042_06-net TAM aldehyde 2 42 dia 6 close-packed 18.31579 16.67740 18.09397 0.331191 1227.88 3707.48 0.602125 1.81806 0.09815 0.296355 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.179553 21.871458 91.212125 137.946094 87.0326 116.075 TAM_with_aldehyde_dia_042_07-net_max-sym TAM aldehyde 2 42 dia 7 max-symmetry 14.59088 14.11941 14.59088 0.386389 2225.04 5758.55 0.41855 1.08323 0.1108 0.286757 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.684141 26.410362 118.169626 169.763647 113.485 143.353 TAM_with_aldehyde_dia_042_07-net TAM aldehyde 2 42 dia 7 close-packed 16.45313 15.15697 16.42696 0.386389 1380.1 3571.8 0.539875 1.39723 0.106975 0.276858 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.817266 25.166815 101.402422 150.077939 96.5852 124.911 TAM_with_aldehyde_dia_042_08-net_max-sym TAM aldehyde 2 42 dia 8 max-symmetry 14.72313 13.81781 14.72313 0.441588 1863.08 4219.05 0.379975 0.860475 0.100575 0.227758 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.907355 21.149622 92.868943 137.457986 88.9616 116.308 TAM_with_aldehyde_dia_042_08-net TAM aldehyde 2 42 dia 8 close-packed 15.95303 15.15697 15.83906 0.441588 1534.98 3476.05 0.478825 1.08433 0.1147 0.259745 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 5.558186 28.765216 113.815913 163.195885 108.258 134.431 TAM_with_aldehyde_dia_042_09-net_max-sym TAM aldehyde 2 42 dia 9 max-symmetry 14.35577 13.96795 14.35574 0.496786 1677.5 3376.7 0.360875 0.726419 0.09245 0.186096 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.376188 23.110131 92.071612 131.921417 87.6954 108.811 TAM_with_aldehyde_dia_042_09-net TAM aldehyde 2 42 dia 9 close-packed 15.77567 15.15692 15.76002 0.496786 1616.33 3253.58 0.42035 0.846139 0.101025 0.203357 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 6.573928 33.647149 123.416665 168.320326 116.843 134.673 TAM_with_aldehyde_dia_042 TAM aldehyde 2 42 dia 1 none 40.93139 34.26784 40.80607 0.0551985 456.969 8278.66 0.90915 16.4706 0.04935 0.894047 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.251708 7.086108 43.924723 80.857633 42.673 73.7715 TAM_with_aldehyde_dia_043_02-net_max-sym TAM aldehyde 2 43 dia 2 max-symmetry 23.87218 20.45934 23.60244 0.0861197 723.492 8401.01 0.857175 9.9533 0.075325 0.874655 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.438315 8.258533 50.359455 92.101499 48.9211 83.843 TAM_with_aldehyde_dia_043_02-net TAM aldehyde 2 43 dia 2 close-packed 44.17020 36.27289 44.07526 0.0861197 474.762 5512.82 0.88445 10.27 0.0463 0.537624 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.508293 8.491509 49.078292 87.041340 47.57 78.5498 TAM_with_aldehyde_dia_043_03-net_max-sym TAM aldehyde 2 43 dia 3 max-symmetry 19.43589 18.17973 19.38678 0.12918 1085.63 8404.05 0.786025 6.08475 0.11195 0.866624 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.714860 9.874602 60.379077 109.631950 58.6642 99.7573 TAM_with_aldehyde_dia_043_03-net TAM aldehyde 2 43 dia 3 close-packed 39.66162 32.61009 39.55072 0.12918 587.344 4546.73 0.838975 6.49464 0.053025 0.410475 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.024533 10.969678 56.623374 95.976701 54.5988 85.007 TAM_with_aldehyde_dia_043_04-net_max-sym TAM aldehyde 2 43 dia 4 max-symmetry 20.59683 16.52273 20.44867 0.172239 1449.17 8413.72 0.715525 4.15425 0.15175 0.881041 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.089273 12.195771 74.945986 131.315697 72.8567 119.12 TAM_with_aldehyde_dia_043_04-net TAM aldehyde 2 43 dia 4 close-packed 35.21684 29.34884 35.21684 0.172239 700.67 4068 0.7951 4.61625 0.060925 0.353723 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.599376 13.702062 64.013256 104.806840 61.4139 91.1048 TAM_with_aldehyde_dia_043_05-net_max-sym TAM aldehyde 2 43 dia 5 max-symmetry 18.10430 17.52238 18.08994 0.215299 1811.08 8411.94 0.64625 3.00164 0.164275 0.763008 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.905745 17.082806 91.070469 146.904269 88.1647 129.821 TAM_with_aldehyde_dia_043_05-net TAM aldehyde 2 43 dia 5 close-packed 30.85357 26.54033 30.85357 0.215299 812.475 3773.7 0.751375 3.48991 0.0694 0.322342 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.192997 16.449141 71.608110 113.512501 68.4151 97.0634 TAM_with_aldehyde_dia_043_06-net_max-sym TAM aldehyde 2 43 dia 6 max-symmetry 17.52924 16.62321 17.35552 0.258359 2114.19 8183.16 0.572875 2.21736 0.156675 0.606424 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.183877 23.660598 107.302692 159.892802 103.119 136.232 TAM_with_aldehyde_dia_043_06-net TAM aldehyde 2 43 dia 6 close-packed 26.41479 24.10444 26.35055 0.258359 927.592 3590.32 0.707175 2.73718 0.0773 0.299196 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.789204 19.260142 79.127223 122.454130 75.338 103.194 TAM_with_aldehyde_dia_043_07-net_max-sym TAM aldehyde 2 43 dia 7 max-symmetry 17.34490 17.04314 17.33408 0.301419 2176.43 7220.61 0.5163 1.7129 0.130675 0.433533 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 5.398979 29.097242 117.850545 167.987194 112.452 138.89 TAM_with_aldehyde_dia_043_07-net TAM aldehyde 2 43 dia 7 close-packed 22.25944 20.59069 22.07069 0.301419 1037.94 3443.51 0.661775 2.19553 0.085225 0.282746 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.465571 22.029056 86.656048 131.164009 82.1905 109.135 TAM_with_aldehyde_dia_043_08-net_max-sym TAM aldehyde 2 43 dia 8 max-symmetry 17.69173 16.52273 17.63302 0.344479 2192.87 6365.78 0.4666 1.35451 0.10755 0.312211 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.144293 23.459756 109.087307 162.302093 104.943 138.842 TAM_with_aldehyde_dia_043_08-net TAM aldehyde 2 43 dia 8 close-packed 20.46559 18.25985 20.03202 0.344479 1153.45 3348.39 0.617275 1.79191 0.0924 0.268231 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 5.089341 24.791215 94.298938 140.218051 89.2096 115.427 TAM_with_aldehyde_dia_043_09-net_max-sym TAM aldehyde 2 43 dia 9 max-symmetry 17.09746 16.84069 17.09746 0.387539 1804.57 4656.48 0.433075 1.1175 0.098675 0.25462 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.179950 17.707443 81.896024 126.466127 78.7161 108.759 TAM_with_aldehyde_dia_043_09-net TAM aldehyde 2 43 dia 9 close-packed 19.23553 18.25771 18.93690 0.387539 1265.34 3265.06 0.573025 1.47863 0.1009 0.260361 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 5.743636 27.630003 102.360277 149.763424 96.6166 122.133 TAM_with_aldehyde_dia_043_10-net_max-sym TAM aldehyde 2 43 dia 10 max-symmetry 16.99095 16.55692 16.99095 0.430598 1623.03 3769.24 0.413875 0.961162 0.09245 0.214701 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.425283 18.448903 79.248346 119.087820 75.8231 100.639 TAM_with_aldehyde_dia_043_10-net TAM aldehyde 2 43 dia 10 close-packed 18.98463 18.25286 18.77989 0.430598 1378.53 3201.43 0.52845 1.22725 0.1078 0.250349 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 6.419421 30.573448 111.591261 160.324719 105.172 129.751 TAM_with_aldehyde_dia_043_11-net_max-sym TAM aldehyde 2 43 dia 11 max-symmetry 16.98688 16.73651 16.98688 0.473658 1539.23 3249.66 0.402675 0.850138 0.0873 0.18431 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.079550 21.405323 83.726426 122.670390 79.6469 101.265 TAM_with_aldehyde_dia_043_11-net TAM aldehyde 2 43 dia 11 close-packed 18.85196 18.25286 18.76515 0.473658 1489.75 3145.2 0.4848 1.02352 0.09985 0.210806 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 7.396561 35.185076 122.383369 168.864946 114.987 133.68 TAM_with_aldehyde_dia_043_12-net TAM aldehyde 2 43 dia 12 close-packed 18.46668 18.25286 18.46668 0.516718 1373.23 2657.61 0.4602 0.890621 0.09395 0.181821 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 8.276217 37.931187 122.841839 166.611979 114.566 128.681 TAM_with_aldehyde_dia_043 TAM aldehyde 2 43 dia 1 none 47.78217 40.06489 47.67342 0.0430598 361.506 8395.44 0.92855 21.5642 0.03785 0.879009 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.174426 6.687156 41.330965 76.575095 40.1565 69.8879 TAM_with_aldehyde_dia_044_02-net_max-sym TAM aldehyde 2 44 dia 2 max-symmetry 26.96477 24.13905 26.24720 0.0684188 583.192 8523.86 0.8843 12.9248 0.0608 0.888645 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.326086 7.664150 46.612278 85.675064 45.2862 78.0109 TAM_with_aldehyde_dia_044_02-net TAM aldehyde 2 44 dia 2 close-packed 50.18347 41.91758 50.18347 0.0684188 394.233 5762.06 0.90375 13.2091 0.039775 0.581346 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.338075 7.671605 45.455848 81.710070 44.1178 74.0385 TAM_with_aldehyde_dia_044_03-net_max-sym TAM aldehyde 2 44 dia 3 max-symmetry 24.21336 22.98296 23.77241 0.102628 871.646 8493.24 0.8277 8.06504 0.092675 0.903017 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.527660 8.921826 54.088784 98.679536 52.5611 89.7577 TAM_with_aldehyde_dia_044_03-net TAM aldehyde 2 44 dia 3 close-packed 45.34451 38.14877 45.34451 0.102628 493.915 4812.67 0.864775 8.42629 0.045125 0.439694 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.613368 9.259122 51.406288 89.287468 49.7929 80.0283 TAM_with_aldehyde_dia_044_04-net_max-sym TAM aldehyde 2 44 dia 4 max-symmetry 24.75276 21.75425 24.75276 0.136838 1163.71 8504.34 0.770975 5.63424 0.123225 0.90052 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.756501 10.384675 63.518372 114.132642 61.7619 103.748 TAM_with_aldehyde_dia_044_04-net TAM aldehyde 2 44 dia 4 close-packed 40.53320 34.12969 40.32247 0.136838 595.65 4352.97 0.82625 6.03818 0.053125 0.388234 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.909823 10.926884 57.444297 96.682395 55.5345 85.7555 TAM_with_aldehyde_dia_044_05-net_max-sym TAM aldehyde 2 44 dia 5 max-symmetry 22.91546 22.57146 22.88416 0.171047 1456.93 8517.7 0.713475 4.17122 0.1369 0.800365 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.136515 12.827154 75.501388 129.673055 73.3649 116.846 TAM_with_aldehyde_dia_044_05-net TAM aldehyde 2 44 dia 5 close-packed 35.82150 31.01961 35.67536 0.171047 699.136 4087.39 0.7866 4.59874 0.05905 0.345227 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.218496 12.604353 63.467222 104.083795 61.2487 91.4794 TAM_with_aldehyde_dia_044_06-net_max-sym TAM aldehyde 2 44 dia 6 max-symmetry 22.62352 21.77872 22.62352 0.205256 1740.72 8480.73 0.65535 3.19284 0.125775 0.61277 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.984717 17.252923 90.127580 144.730804 87.1429 127.478 TAM_with_aldehyde_dia_044_06-net TAM aldehyde 2 44 dia 6 close-packed 31.13379 28.40625 31.13379 0.205256 800.404 3899.53 0.749175 3.64995 0.06585 0.320818 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.554311 14.325757 69.479314 111.567117 66.925 97.2414 TAM_with_aldehyde_dia_044_07-net_max-sym TAM aldehyde 2 44 dia 7 max-symmetry 22.27072 22.11862 22.27072 0.239466 1813.89 7574.73 0.604525 2.52447 0.109925 0.459043 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.410106 19.434473 95.378396 148.961049 91.9683 129.527 TAM_with_aldehyde_dia_044_07-net TAM aldehyde 2 44 dia 7 close-packed 26.99642 24.26139 26.99642 0.239466 901.716 3765.53 0.71015 2.96556 0.07305 0.305054 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 2.882913 15.994245 75.513696 119.041759 72.6308 103.048 TAM_with_aldehyde_dia_044_08-net_max-sym TAM aldehyde 2 44 dia 8 max-symmetry 22.60283 21.75425 22.60283 0.273675 1609.66 5881.65 0.5671 2.07217 0.099075 0.362017 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.278483 18.667427 91.845189 142.447263 88.5667 123.78 TAM_with_aldehyde_dia_044_08-net TAM aldehyde 2 44 dia 8 close-packed 24.01598 21.95973 23.93145 0.273675 1001.93 3661.01 0.672175 2.45611 0.079175 0.289303 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.207660 17.701808 81.618307 126.505299 78.4106 108.803 TAM_with_aldehyde_dia_044_09-net_max-sym TAM aldehyde 2 44 dia 9 max-symmetry 22.28408 21.95649 22.28408 0.307884 1475.15 4791.24 0.546675 1.77558 0.09575 0.310993 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.203067 18.466041 90.158605 138.683140 86.9555 120.217 TAM_with_aldehyde_dia_044_09-net TAM aldehyde 2 44 dia 9 close-packed 23.23615 20.79974 23.16057 0.307884 1103.9 3585.44 0.6348 2.06181 0.08785 0.285334 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.530046 19.405869 87.689652 134.178685 84.1596 114.773 TAM_with_aldehyde_dia_044_10-net_max-sym TAM aldehyde 2 44 dia 10 max-symmetry 22.18353 21.75836 22.18353 0.342094 1366.69 3995.08 0.531775 1.55447 0.090825 0.265497 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.440229 19.629268 93.355879 141.006939 89.9156 121.378 TAM_with_aldehyde_dia_044_10-net TAM aldehyde 2 44 dia 10 close-packed 23.23615 20.75691 23.16057 0.342094 1206.2 3525.94 0.59445 1.73768 0.094625 0.276605 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.849679 21.123964 94.263662 142.309500 90.414 121.186 TAM_with_aldehyde_dia_044_11-net_max-sym TAM aldehyde 2 44 dia 11 max-symmetry 22.09195 21.87015 22.09195 0.376303 1316.65 3498.89 0.52365 1.39156 0.08675 0.230532 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 3.864298 21.658010 98.385354 145.745171 94.5211 124.087 TAM_with_aldehyde_dia_044_11-net TAM aldehyde 2 44 dia 11 close-packed 23.08449 20.75691 23.08449 0.376303 1306.21 3471.15 0.556225 1.47813 0.09805 0.260561 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.228011 23.193750 101.863687 150.578322 97.6357 127.385 TAM_with_aldehyde_dia_044_12-net_max-sym TAM aldehyde 2 44 dia 12 max-symmetry 22.03669 21.75424 22.03669 0.410513 1286.38 3133.6 0.517425 1.26044 0.088475 0.215523 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.519072 24.531346 104.248084 150.892785 99.729 126.361 TAM_with_aldehyde_dia_044_12-net TAM aldehyde 2 44 dia 12 close-packed 23.00327 20.75691 23.00327 0.410513 1319.63 3214.59 0.52175 1.27097 0.089075 0.216985 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 4.716431 25.440668 106.626292 153.751244 101.91 128.311 TAM_with_aldehyde_dia_044 TAM aldehyde 2 44 dia 1 none 54.15861 45.90243 54.15861 0.0342094 291.127 8510.16 0.942075 27.5385 0.030875 0.90253 O=Cc1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)c1ccc(o1)C=O 1.114847 6.409134 39.510055 73.436034 38.3952 67.0269 TAM_with_aldehyde_dia_045_02-net_max-sym* TAM aldehyde 2 45 dia 2 max-symmetry 42.14492 37.64068 42.14480 0.0353154 298.629 8456.07 0.9379 26.5578 0.033075 0.936561 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.092231 6.332648 38.556885 71.728356 37.4647 65.3957 TAM_with_aldehyde_dia_045_02-net* TAM aldehyde 2 45 dia 2 close-packed 83.38826 70.33594 83.37087 0.0353154 219.205 6207.07 0.94515 26.7631 0.021675 0.613756 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.120337 6.356538 38.267000 70.217206 37.1467 63.8607 TAM_with_aldehyde_dia_045_03-net_max-sym* TAM aldehyde 2 45 dia 3 max-symmetry 38.92600 36.46995 38.68869 0.052973 447.471 8447.15 0.9104 17.1861 0.0486 0.917448 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.145199 6.771385 41.476671 77.002752 40.3315 70.2314 TAM_with_aldehyde_dia_045_03-net* TAM aldehyde 2 45 dia 3 close-packed 76.90205 64.74312 76.60781 0.052973 288.498 5446.13 0.92075 17.3815 0.026975 0.509221 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.231859 7.158127 41.120593 73.783856 39.8887 66.6257 TAM_with_aldehyde_dia_045_04-net_max-sym* TAM aldehyde 2 45 dia 4 max-symmetry 40.30250 34.44013 40.30250 0.0706307 597.033 8452.88 0.8773 12.4209 0.064925 0.919218 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.238885 7.445886 44.482360 82.415550 43.2435 74.9697 TAM_with_aldehyde_dia_045_04-net* TAM aldehyde 2 45 dia 4 close-packed 70.55880 59.54411 70.11448 0.0706307 358.381 5074.01 0.897575 12.708 0.032125 0.45483 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.356389 7.927863 43.637351 77.493088 42.281 69.5652 TAM_with_aldehyde_dia_045_05-net_max-sym* TAM aldehyde 2 45 dia 5 max-symmetry 36.19984 35.46424 36.19812 0.0882884 746.335 8453.38 0.845525 9.57685 0.079225 0.897343 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.324716 7.906027 48.069909 88.387112 46.7452 80.4811 TAM_with_aldehyde_dia_045_05-net* TAM aldehyde 2 45 dia 5 close-packed 63.54546 54.12682 63.38606 0.0882884 428.345 4851.66 0.87275 9.88522 0.037325 0.422762 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.525852 8.583987 46.499954 80.770574 44.9741 72.1866 TAM_with_aldehyde_dia_045_06-net_max-sym* TAM aldehyde 2 45 dia 6 max-symmetry 35.63238 34.46524 35.63238 0.105946 895.658 8453.91 0.8171 7.71241 0.094925 0.895975 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.463010 8.688951 52.485604 94.640848 51.0226 85.9519 TAM_with_aldehyde_dia_045_06-net* TAM aldehyde 2 45 dia 6 close-packed 56.56933 49.48813 55.50845 0.105946 497.91 4699.66 0.84985 8.02153 0.0433 0.408698 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.600656 9.250777 48.885191 84.575222 47.2845 75.3244 TAM_with_aldehyde_dia_045_07-net_max-sym* TAM aldehyde 2 45 dia 7 max-symmetry 35.36294 34.70756 35.16430 0.123604 1044.55 8450.81 0.7865 6.36307 0.104275 0.843623 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.656507 9.547004 57.382555 101.894967 55.726 92.348 TAM_with_aldehyde_dia_045_07-net* TAM aldehyde 2 45 dia 7 close-packed 50.02897 45.67089 50.02897 0.123604 567.584 4591.96 0.824225 6.66828 0.048 0.388338 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.830006 10.016297 51.780439 87.901784 49.9504 77.8855 TAM_with_aldehyde_dia_045_08-net_max-sym* TAM aldehyde 2 45 dia 8 max-symmetry 35.62729 34.44013 35.58251 0.141261 1194 8452.4 0.755175 5.34594 0.102675 0.726844 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_08-net* TAM aldehyde 2 45 dia 8 close-packed 43.84565 39.90142 43.83325 0.141261 637.219 4510.92 0.7995 5.65972 0.0531 0.375899 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 1.899585 10.913554 54.707973 91.269929 52.8084 80.3564 TAM_with_aldehyde_dia_045_09-net_max-sym* TAM aldehyde 2 45 dia 9 max-symmetry 35.23977 34.55116 34.94959 0.158919 1310.9 8248.84 0.72795 4.58063 0.09365 0.589293 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_09-net* TAM aldehyde 2 45 dia 9 close-packed 39.89912 34.99779 39.16626 0.158919 707.689 4453.14 0.77565 4.88078 0.057975 0.364808 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 2.046312 11.507701 57.132810 95.244868 55.0865 83.7372 TAM_with_aldehyde_dia_045_10-net_max-sym* TAM aldehyde 2 45 dia 10 max-symmetry 35.26129 34.38378 35.17371 0.176577 1319.28 7471.44 0.697375 3.94941 0.085325 0.483217 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_10-net* TAM aldehyde 2 45 dia 10 close-packed 37.21810 34.23286 37.17986 0.176577 776.705 4398.68 0.75125 4.25452 0.062725 0.355228 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 2.224386 12.180364 60.109205 98.619427 57.8848 86.4391 TAM_with_aldehyde_dia_045_11-net_max-sym* TAM aldehyde 2 45 dia 11 max-symmetry 35.14806 34.50906 34.73137 0.194234 1288.03 6631.29 0.677325 3.48715 0.081475 0.419467 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_11-net* TAM aldehyde 2 45 dia 11 close-packed 36.52118 34.23286 36.43424 0.194234 845.926 4355.18 0.728125 3.74869 0.067775 0.348934 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 2.397453 13.156245 62.729918 102.025946 60.3325 88.8697 TAM_with_aldehyde_dia_045_12-net_max-sym* TAM aldehyde 2 45 dia 12 max-symmetry 34.83428 34.44010 34.74462 0.211892 1220.52 5760.08 0.663575 3.13166 0.076375 0.360443 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_12-net* TAM aldehyde 2 45 dia 12 close-packed 36.52118 34.23286 36.44448 0.211892 916.116 4323.5 0.7045 3.3248 0.07345 0.346639 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_13-net_max-sym* TAM aldehyde 2 45 dia 13 max-symmetry 34.95551 34.46854 34.59537 0.22955 1141.43 4972.46 0.65145 2.83795 0.07305 0.318232 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_13-net* TAM aldehyde 2 45 dia 13 close-packed 36.44448 34.23286 36.44448 0.22955 985.414 4292.81 0.680425 2.96417 0.078025 0.339904 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_14-net_max-sym* TAM aldehyde 2 45 dia 14 max-symmetry 34.84170 34.40892 34.84170 0.247208 1094.86 4428.91 0.6426 2.59944 0.07505 0.303591 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045_14-net* TAM aldehyde 2 45 dia 14 close-packed 35.77705 34.23286 35.49770 0.247208 1055.72 4270.6 0.6553 2.65081 0.08055 0.32584 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C nan nan nan nan 0 0 TAM_with_aldehyde_dia_045* TAM aldehyde 2 45 dia 1 none 88.05076 76.13840 87.90286 0.0176577 149.141 8446.23 0.969825 54.9237 0.016925 0.958506 O=Cc1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C(c1ccc(o1)C=O)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C 0.952675 5.787073 35.593715 66.792706 34.641 61.0056 TAM_with_aldehyde_dia_046_02-net TAM aldehyde 2 46 dia 2 close-packed 12.48798 8.14157 12.03703 0.447945 2318.49 5175.84 0.37755 0.842848 0.12485 0.278717 O=Cc1cc2c(cc1C=O)cccc2[N+](=O)[O-] 6.831487 35.719943 144.522132 192.737013 137.691 157.017 TAM_with_aldehyde_dia_046 TAM aldehyde 2 46 dia 1 none 18.68268 14.12326 18.38231 0.223973 1548.62 6914.32 0.6559 2.92848 0.134425 0.600185 O=Cc1cc2c(cc1C=O)cccc2[N+](=O)[O-] 2.706819 15.182603 84.312938 140.306301 81.6061 125.124 TAM_with_aldehyde_dia_047_02-net_max-sym TAM aldehyde 2 47 dia 2 max-symmetry 17.46417 14.15561 17.35160 0.208561 1532.58 7348.36 0.660125 3.16515 0.13515 0.648013 CCOC(=O)c1c(CCC)c([nH]c1c1ccc([nH]1)c1[nH]c(c(c1C(=O)OCC)CCC)C=O)C=O 2.411988 13.563207 76.905037 130.264303 74.493 116.701 TAM_with_aldehyde_dia_047_02-net TAM aldehyde 2 47 dia 2 close-packed 25.59052 21.65953 25.59052 0.208561 1277.43 6124.96 0.6768 3.2451 0.0942 0.451667 CCOC(=O)c1c(CCC)c([nH]c1c1ccc([nH]1)c1[nH]c(c(c1C(=O)OCC)CCC)C=O)C=O 3.182959 16.453870 75.271773 119.346767 72.0888 102.893 TAM_with_aldehyde_dia_047_03-net_max-sym TAM aldehyde 2 47 dia 3 max-symmetry 16.11411 13.13738 14.78458 0.312841 2015.38 6442.2 0.51815 1.65627 0.132125 0.422339 CCOC(=O)c1c(CCC)c([nH]c1c1ccc([nH]1)c1[nH]c(c(c1C(=O)OCC)CCC)C=O)C=O 3.700722 21.075335 108.271832 165.293922 104.571 144.219 TAM_with_aldehyde_dia_047_03-net TAM aldehyde 2 47 dia 3 close-packed 19.17112 17.04149 18.74692 0.312841 1762.53 5633.96 0.52815 1.68824 0.11125 0.355612 CCOC(=O)c1c(CCC)c([nH]c1c1ccc([nH]1)c1[nH]c(c(c1C(=O)OCC)CCC)C=O)C=O 4.686995 24.128290 97.822506 145.060773 93.1355 120.932 TAM_with_aldehyde_dia_047 TAM aldehyde 2 47 dia 1 none 32.21413 27.40244 32.21413 0.10428 782.094 7499.92 0.829575 7.95524 0.072825 0.698358 CCOC(=O)c1c(CCC)c([nH]c1c1ccc([nH]1)c1[nH]c(c(c1C(=O)OCC)CCC)C=O)C=O 1.637030 9.166915 53.396926 93.858781 51.7599 84.6919 TAM_with_aldehyde_dia_048_02-net TAM aldehyde 2 48 dia 2 close-packed 14.38753 10.87053 14.06934 0.389254 2078.23 5339.02 0.442425 1.1366 0.1321 0.339367 O=CC(=Cc1cccs1)C=O 6.162238 29.807605 121.702839 173.467307 115.541 143.66 TAM_with_aldehyde_dia_048 TAM aldehyde 2 48 dia 1 none 18.24264 14.41071 18.24264 0.194627 1480.91 7608.98 0.68405 3.51468 0.134775 0.692479 O=CC(=Cc1cccs1)C=O 2.578080 14.540812 78.940266 132.770680 76.3622 118.23 TAM_with_aldehyde_dia_049_02-net_max-sym TAM aldehyde 2 49 dia 2 max-symmetry 13.87213 10.98350 13.45511 0.268051 1944.58 7254.52 0.573525 2.13961 0.16555 0.617607 O=Cc1cc(C=O)cc(c1OC)O 3.120950 17.471864 102.586521 165.982388 99.4656 148.511 TAM_with_aldehyde_dia_049_02-net TAM aldehyde 2 49 dia 2 close-packed 16.90369 11.59613 14.93752 0.268051 1844.94 6882.82 0.578975 2.15995 0.146175 0.545326 O=Cc1cc(C=O)cc(c1OC)O 3.411104 18.604260 100.348586 159.330568 96.9375 140.726 TAM_with_aldehyde_dia_049 TAM aldehyde 2 49 dia 1 none 23.93032 19.57444 23.71090 0.134025 1036.78 7735.69 0.77945 5.81569 0.099825 0.744822 O=Cc1cc(C=O)cc(c1OC)O 1.833581 10.413401 61.386769 108.413809 59.5532 98.0004 TAM_with_aldehyde_dia_050 TAM aldehyde 2 50 dia 1 none 16.69452 9.83085 16.63108 0.367046 2051.41 5588.97 0.518625 1.41297 0.1389 0.378427 O=CC(OC([n+2]1cccc(c1)C(=O)N)C=O)COP(=O)(OP(=O)(OCC1OC(C(C1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O 6.029200 28.338759 115.996720 169.281627 109.968 140.943 TAM_with_aldehyde_dia_051_02-net_max-sym TAM aldehyde 2 51 dia 2 max-symmetry 17.96328 14.25098 17.79257 0.189774 1487.39 7837.71 0.68805 3.62563 0.1349 0.710846 O=Cc1ccc(s1)CCCCc1ccc(s1)C=O 2.276529 12.762002 75.980421 132.050716 73.7039 119.289 TAM_with_aldehyde_dia_051_02-net TAM aldehyde 2 51 dia 2 close-packed 27.42937 20.91458 24.82461 0.189774 1225.6 6458.23 0.7025 3.70178 0.092225 0.485973 O=Cc1ccc(s1)CCCCc1ccc(s1)C=O 2.997564 15.187545 72.751764 118.587949 69.7542 103.4 TAM_with_aldehyde_dia_051_03-net TAM aldehyde 2 51 dia 3 close-packed 21.96842 16.39688 21.35201 0.284661 1691.13 5940.86 0.5591 1.96409 0.104375 0.366665 O=Cc1ccc(s1)CCCCc1ccc(s1)C=O 4.729524 22.599620 94.168704 142.846717 89.4392 120.247 TAM_with_aldehyde_dia_051_04-net TAM aldehyde 2 51 dia 4 close-packed 15.64248 11.74676 15.52448 0.379547 2150.5 5665.96 0.4228 1.11396 0.111775 0.294495 O=Cc1ccc(s1)CCCCc1ccc(s1)C=O 6.448150 30.712750 118.180175 167.676877 111.732 136.964 TAM_with_aldehyde_dia_051_05-net TAM aldehyde 2 51 dia 5 close-packed 13.18135 11.43454 13.11270 0.474434 2525.38 5322.92 0.288925 0.608988 0.087325 0.184061 O=Cc1ccc(s1)CCCCc1ccc(s1)C=O 9.093050 43.300905 142.967643 182.527789 133.875 139.227 TAM_with_aldehyde_dia_051 TAM aldehyde 2 51 dia 1 none 30.34366 25.04542 30.34130 0.0948869 750.81 7912.68 0.842625 8.88031 0.0725 0.764068 O=Cc1ccc(s1)CCCCc1ccc(s1)C=O 1.552976 8.636477 52.335600 94.160447 50.7826 85.524 TAM_with_aldehyde_dia_052_02-net_max-sym TAM aldehyde 2 52 dia 2 max-symmetry 12.69865 11.06260 12.69865 0.230431 1836.63 7970.4 0.61315 2.66088 0.167475 0.72679 COc1c(C=O)cc(cc1C=O)C 2.705265 15.134442 91.665040 154.369140 88.9598 139.235 TAM_with_aldehyde_dia_052_02-net TAM aldehyde 2 52 dia 2 close-packed 21.61986 16.77957 21.41689 0.230431 1209.44 5248.59 0.67505 2.92951 0.105175 0.456427 COc1c(C=O)cc(cc1C=O)C 2.861872 15.266577 77.698375 125.292703 74.8365 110.026 TAM_with_aldehyde_dia_052_03-net_max-sym TAM aldehyde 2 52 dia 3 max-symmetry 11.34529 10.36351 11.14632 0.345646 2410.15 6972.87 0.434575 1.25728 0.138825 0.401639 COc1c(C=O)cc(cc1C=O)C 4.704577 26.174487 129.113283 183.323995 124.409 157.15 TAM_with_aldehyde_dia_052_03-net TAM aldehyde 2 52 dia 3 close-packed 16.70082 13.67770 16.60146 0.345646 1455.95 4212.24 0.549025 1.5884 0.11825 0.342113 COc1c(C=O)cc(cc1C=O)C 4.321467 21.746599 94.529100 142.738347 90.2076 120.992 TAM_with_aldehyde_dia_052_04-net_max-sym TAM aldehyde 2 52 dia 4 max-symmetry 11.15336 9.55969 10.53106 0.460862 2242.41 4865.7 0.3121 0.677209 0.102575 0.222572 COc1c(C=O)cc(cc1C=O)C 6.805294 36.694076 142.764866 184.542820 135.96 147.849 TAM_with_aldehyde_dia_052_04-net TAM aldehyde 2 52 dia 4 close-packed 12.90642 10.49448 12.54342 0.460862 1701.9 3692.87 0.42125 0.914048 0.11925 0.258754 COc1c(C=O)cc(cc1C=O)C 5.990111 29.195810 113.617465 159.757381 107.627 130.562 TAM_with_aldehyde_dia_052_05-net TAM aldehyde 2 52 dia 5 close-packed 11.37681 9.91675 11.07809 0.576077 1861.51 3231.36 0.2978 0.516944 0.09915 0.172112 COc1c(C=O)cc(cc1C=O)C 8.158312 39.723288 134.008401 169.255576 125.85 129.532 TAM_with_aldehyde_dia_052_06-net TAM aldehyde 2 52 dia 6 close-packed 10.73659 9.88196 10.73659 0.691293 1590.76 2301.14 0.205675 0.297522 0.0643 0.0930141 COc1c(C=O)cc(cc1C=O)C 10.316610 47.567256 126.553484 150.052511 116.237 102.485 TAM_with_aldehyde_dia_052 TAM aldehyde 2 52 dia 1 none 25.32059 20.30206 24.70180 0.115215 935.968 8123.63 0.806025 6.99581 0.09245 0.80241 COc1c(C=O)cc(cc1C=O)C 1.749556 9.799365 58.099815 102.888518 56.3503 93.0892 TAM_with_aldehyde_dia_053_02-net_max-sym TAM aldehyde 2 53 dia 2 max-symmetry 15.16458 10.31001 15.03705 0.243652 1734.65 7119.39 0.60295 2.47464 0.157575 0.646722 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 3.210619 17.835520 97.214606 157.629752 94.004 139.794 TAM_with_aldehyde_dia_053_02-net TAM aldehyde 2 53 dia 2 close-packed 24.83740 18.16581 23.83664 0.243652 1059.95 4350.25 0.705575 2.89583 0.09525 0.390927 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 4.034829 19.700438 85.571302 132.598132 81.5365 112.898 TAM_with_aldehyde_dia_053_03-net_max-sym TAM aldehyde 2 53 dia 3 max-symmetry 12.69886 9.11341 12.69880 0.365478 2403.86 6577.32 0.426425 1.16676 0.149325 0.408575 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 6.097382 33.411759 145.170980 197.315131 139.074 163.903 TAM_with_aldehyde_dia_053_03-net TAM aldehyde 2 53 dia 3 close-packed 22.49857 17.90910 21.51191 0.365478 1206.87 3302.16 0.61325 1.67794 0.10345 0.283054 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 7.040455 30.341035 105.490791 152.303574 98.4503 121.963 TAM_with_aldehyde_dia_053_04-net_max-sym TAM aldehyde 2 53 dia 4 max-symmetry 10.40464 9.29613 10.23259 0.487304 2416.54 4959 0.27895 0.572436 0.085125 0.174686 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 11.358625 51.543796 157.682754 195.775308 146.324 144.232 TAM_with_aldehyde_dia_053_04-net TAM aldehyde 2 53 dia 4 close-packed 20.28992 15.86488 20.24315 0.487304 1360.44 2791.77 0.519375 1.06581 0.107125 0.219832 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 11.166313 42.166439 123.450177 168.532097 112.284 126.366 TAM_with_aldehyde_dia_053_05-net_max-sym TAM aldehyde 2 53 dia 5 max-symmetry 10.51892 8.18682 10.36815 0.60913 1798.38 2952.37 0.205725 0.337736 0.064375 0.105684 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 9.523468 43.836222 127.552250 155.412996 118.029 111.577 TAM_with_aldehyde_dia_053_05-net TAM aldehyde 2 53 dia 5 close-packed 17.30366 11.88533 17.29994 0.60913 1503.69 2468.59 0.428575 0.703586 0.106875 0.175455 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 16.408408 54.675943 141.629322 183.004266 125.221 128.328 TAM_with_aldehyde_dia_053_06-net_max-sym TAM aldehyde 2 53 dia 6 max-symmetry 9.53936 8.55620 9.53936 0.730956 1552.32 2123.68 0.180175 0.246492 0.05605 0.0766804 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 13.515968 55.042571 125.859912 146.044873 112.344 91.0023 TAM_with_aldehyde_dia_053_06-net TAM aldehyde 2 53 dia 6 close-packed 14.28611 9.17422 14.25566 0.730956 1607.22 2198.79 0.33835 0.462887 0.10125 0.138517 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 22.445849 68.806736 159.166224 193.406277 136.72 124.6 TAM_with_aldehyde_dia_053_07-net_max-sym TAM aldehyde 2 53 dia 7 max-symmetry 9.46545 8.30757 9.38177 0.852782 1474.09 1728.57 0.16265 0.190729 0.049375 0.0578988 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 20.888431 68.542558 134.104698 151.988093 113.216 83.4455 TAM_with_aldehyde_dia_053_07-net TAM aldehyde 2 53 dia 7 close-packed 12.06547 7.92992 11.63982 0.852782 1681.93 1972.29 0.253325 0.297057 0.084 0.0985012 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 29.980183 86.626050 171.890358 195.760156 141.91 109.134 TAM_with_aldehyde_dia_053_08-net_max-sym TAM aldehyde 2 53 dia 8 max-symmetry 8.84826 8.22881 8.84826 0.974608 1384.88 1420.97 0.153175 0.157166 0.044975 0.0461468 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 34.152814 89.712807 148.989062 163.804671 114.836 74.0919 TAM_with_aldehyde_dia_053_08-net TAM aldehyde 2 53 dia 8 close-packed 10.38347 7.92992 10.16885 0.974608 1602.94 1644.71 0.1764 0.180996 0.0528 0.0541757 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 40.469364 103.176052 169.710206 185.722780 129.241 82.5467 TAM_with_aldehyde_dia_053_09-net_max-sym TAM aldehyde 2 53 dia 9 max-symmetry 8.70466 8.05870 8.70466 1.09643 1314.62 1198.99 0.14555 0.132749 0.04425 0.0403581 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 48.814208 106.078693 156.924196 169.550583 108.11 63.4719 TAM_with_aldehyde_dia_053_09-net TAM aldehyde 2 53 dia 9 close-packed 9.29196 7.79504 9.11400 1.09643 1336.75 1219.18 0.143975 0.131312 0.04375 0.0399021 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 50.522590 110.201072 161.989868 173.484831 111.467 63.2838 TAM_with_aldehyde_dia_053 TAM aldehyde 2 53 dia 1 none 27.36783 19.51634 27.08576 0.121826 894.964 7346.25 0.799425 6.56203 0.0897 0.736296 O=Cc1c(C)cc(c(c1C)Cc1c(C)cc(c(c1C)C=O)C)C 1.965887 10.768120 60.905917 105.124457 58.94 94.3563 TAM_with_aldehyde_dia_054_02-net_max-sym TAM aldehyde 2 54 dia 2 max-symmetry 16.16889 14.26272 16.11019 0.187966 1352.54 7195.65 0.7158 3.80813 0.1338 0.711829 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 2.422902 13.600759 80.324442 138.970661 77.9015 125.37 TAM_with_aldehyde_dia_054_02-net TAM aldehyde 2 54 dia 2 close-packed 28.73723 23.20868 28.54286 0.187966 854.891 4548.1 0.7645 4.06722 0.07825 0.416298 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 2.260747 12.437220 66.784701 111.536683 64.524 99.0995 TAM_with_aldehyde_dia_054_03-net_max-sym TAM aldehyde 2 54 dia 3 max-symmetry 14.91531 14.44592 14.91531 0.28195 1927.65 6836.84 0.579175 2.05418 0.160725 0.570049 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 3.845897 21.834610 119.087106 184.320458 115.241 162.486 TAM_with_aldehyde_dia_054_03-net TAM aldehyde 2 54 dia 3 close-packed 26.39954 19.74147 26.39954 0.28195 1018.99 3614.08 0.67115 2.38039 0.08565 0.303778 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 2.854313 15.391740 76.168282 121.690463 73.314 106.299 TAM_with_aldehyde_dia_054_04-net_max-sym TAM aldehyde 2 54 dia 4 max-symmetry 14.81221 13.91211 14.79581 0.375933 2225.22 5919.19 0.458025 1.21837 0.127925 0.340287 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 7.437865 36.885669 149.180926 204.579104 141.743 167.693 TAM_with_aldehyde_dia_054_04-net TAM aldehyde 2 54 dia 4 close-packed 22.09370 16.05153 22.01147 0.375933 1181.37 3142.52 0.5789 1.5399 0.0946 0.251641 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 3.504455 18.710747 85.435775 131.387949 81.9313 112.677 TAM_with_aldehyde_dia_054_05-net_max-sym TAM aldehyde 2 54 dia 5 max-symmetry 14.42876 14.34238 14.42485 0.469916 1865.75 3970.38 0.381725 0.812326 0.1016 0.216209 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 7.515260 40.919915 155.922363 201.471164 148.407 160.551 TAM_with_aldehyde_dia_054_05-net TAM aldehyde 2 54 dia 5 close-packed 17.03907 13.02470 17.03684 0.469916 1343.61 2859.25 0.485325 1.03279 0.1005 0.213868 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 4.216265 22.319573 95.599997 141.364433 91.3837 119.045 TAM_with_aldehyde_dia_054_06-net_max-sym TAM aldehyde 2 54 dia 6 max-symmetry 14.53845 13.93005 14.53845 0.563899 1593.18 2825.29 0.351825 0.623915 0.0934 0.165632 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 9.197056 50.077019 164.909690 203.279940 155.713 153.203 TAM_with_aldehyde_dia_054_06-net TAM aldehyde 2 54 dia 6 close-packed 15.72074 10.68965 15.46935 0.563899 1506.83 2672.17 0.396725 0.703539 0.106125 0.188199 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 5.006590 26.396385 107.968810 152.040302 102.962 125.644 TAM_with_aldehyde_dia_054_07-net TAM aldehyde 2 54 dia 7 close-packed 14.46483 10.53998 14.37968 0.657882 1650.67 2509.07 0.305775 0.464787 0.097325 0.147937 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 6.198289 33.017539 121.072114 156.394435 114.874 123.377 TAM_with_aldehyde_dia_054 TAM aldehyde 2 54 dia 1 none 31.32659 27.16133 31.10156 0.0939832 678.493 7219.3 0.857175 9.12051 0.068425 0.728056 O=CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C=O 1.651175 9.177202 54.872512 97.585696 53.2213 88.4085 TAM_with_aldehyde_dia_055_02-net_max-sym TAM aldehyde 2 55 dia 2 max-symmetry 18.62742 13.18399 18.24712 0.173674 1338.45 7706.66 0.7187 4.13822 0.13 0.74853 O=CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C=O 2.065595 11.634324 70.159106 124.421217 68.0935 112.787 TAM_with_aldehyde_dia_055_02-net TAM aldehyde 2 55 dia 2 close-packed 28.79412 22.36429 27.61302 0.173674 981.342 5650.49 0.746875 4.30045 0.085125 0.490143 O=CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C=O 2.237392 12.247766 65.924586 110.848301 63.6872 98.6005 TAM_with_aldehyde_dia_055_03-net_max-sym TAM aldehyde 2 55 dia 3 max-symmetry 15.45985 12.44249 13.77147 0.260511 1905.62 7314.92 0.590475 2.26661 0.1538 0.590379 O=CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C=O 3.302384 18.360488 100.127884 161.370441 96.8255 143.01 TAM_with_aldehyde_dia_055_03-net TAM aldehyde 2 55 dia 3 close-packed 22.51026 17.28300 22.48309 0.260511 1294.31 4968.36 0.6303 2.41948 0.099975 0.383765 O=CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C=O 3.127085 16.936939 82.268257 129.932526 79.1412 112.996 TAM_with_aldehyde_dia_055_04-net_max-sym TAM aldehyde 2 55 dia 4 max-symmetry 14.87696 11.21826 13.08574 0.347348 2012.84 5794.89 0.481525 1.38629 0.14645 0.421624 O=CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C=O 4.081953 22.863809 115.899238 172.779617 111.817 149.916 TAM_with_aldehyde_dia_055_04-net TAM aldehyde 2 55 dia 4 close-packed 17.48448 13.13959 16.37944 0.347348 1604.55 4619.43 0.5161 1.48583 0.115125 0.33144 O=CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C=O 4.038624 21.870991 99.816033 150.439546 95.7774 128.569 TAM_with_aldehyde_dia_055_05-net TAM aldehyde 2 55 dia 5 close-packed 15.01075 11.25373 14.46349 0.434185 1913.15 4406.31 0.404925 0.93261 0.122625 0.282426 O=CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C=O 5.097995 27.852484 122.010774 171.553621 116.913 143.701 TAM_with_aldehyde_dia_055 TAM aldehyde 2 55 dia 1 none 32.70769 28.11178 32.69870 0.0868369 669.898 7714.43 0.8596 9.89902 0.06565 0.756015 O=CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)C=O 1.472054 8.233531 50.152928 90.804577 48.6809 82.571 TAM_with_aldehyde_dia_056_02-net_max-sym TAM aldehyde 2 56 dia 2 max-symmetry 16.26437 12.26345 15.70153 0.198213 1585.71 8000.01 0.667625 3.36821 0.15045 0.75903 O=Cc1ccc(cc1)OCc1cc(C=O)ccc1OC 2.442851 13.594302 79.088191 135.958100 76.6453 122.364 TAM_with_aldehyde_dia_056_02-net TAM aldehyde 2 56 dia 2 close-packed 26.54738 19.85327 26.48190 0.198213 1014.83 5119.88 0.724725 3.65628 0.09155 0.461876 O=Cc1ccc(cc1)OCc1cc(C=O)ccc1OC 2.382435 12.869208 68.115490 113.246950 65.7331 100.378 TAM_with_aldehyde_dia_056_03-net TAM aldehyde 2 56 dia 3 close-packed 23.38246 16.88267 22.66058 0.29732 1230.17 4137.53 0.6204 2.08664 0.101825 0.342476 O=Cc1ccc(cc1)OCc1cc(C=O)ccc1OC 3.173455 16.939338 80.524388 126.759999 77.3509 109.821 TAM_with_aldehyde_dia_056_04-net TAM aldehyde 2 56 dia 4 close-packed 19.83851 13.30624 19.72830 0.396427 1439.27 3630.59 0.516725 1.30346 0.11045 0.278614 O=Cc1ccc(cc1)OCc1cc(C=O)ccc1OC 4.203779 21.757129 93.463102 139.898904 89.2593 118.142 TAM_with_aldehyde_dia_056_05-net TAM aldehyde 2 56 dia 5 close-packed 15.88944 11.85368 15.86580 0.495534 1646.5 3322.68 0.4088 0.824969 0.113 0.228037 O=Cc1ccc(cc1)OCc1cc(C=O)ccc1OC 5.324946 27.282887 108.477859 153.172314 103.153 125.889 TAM_with_aldehyde_dia_056_06-net TAM aldehyde 2 56 dia 6 close-packed 12.95611 11.54062 12.95611 0.59464 1833.86 3083.98 0.30565 0.514008 0.097225 0.163502 O=Cc1ccc(cc1)OCc1cc(C=O)ccc1OC 6.960383 35.534831 124.466340 161.280002 117.506 125.745 TAM_with_aldehyde_dia_056_07-net TAM aldehyde 2 56 dia 7 close-packed 12.65608 11.54062 12.65608 0.693747 1649.29 2377.36 0.223975 0.322848 0.069 0.0994599 O=Cc1ccc(cc1)OCc1cc(C=O)ccc1OC 8.487072 40.946710 120.573649 147.928895 112.087 106.982 TAM_with_aldehyde_dia_056 TAM aldehyde 2 56 dia 1 none 28.62272 23.71170 28.19542 0.0991067 798.441 8056.38 0.83325 8.4076 0.080675 0.814021 O=Cc1ccc(cc1)OCc1cc(C=O)ccc1OC 1.650312 9.099208 53.717801 95.709534 52.0675 86.6103 TAM_with_aldehyde_dia_057_02-net_max-sym TAM aldehyde 2 57 dia 2 max-symmetry 17.27985 14.63899 17.27985 0.158705 1256.63 7918.01 0.741 4.66905 0.12575 0.792352 O=Cc1cccn1c1ccc(cc1)Oc1ccc(cc1)n1cccc1C=O 1.976725 11.152161 66.583084 117.990064 64.6064 106.838 TAM_with_aldehyde_dia_057_02-net TAM aldehyde 2 57 dia 2 close-packed 31.08585 23.72810 30.72854 0.158705 864.784 5449.01 0.77045 4.85461 0.0778 0.490218 O=Cc1cccn1c1ccc(cc1)Oc1ccc(cc1)n1cccc1C=O 2.019081 11.200398 61.281140 104.012703 59.2621 92.8123 TAM_with_aldehyde_dia_057_03-net_max-sym TAM aldehyde 2 57 dia 3 max-symmetry 15.15849 12.83309 14.01115 0.238057 1795.38 7541.81 0.613025 2.57512 0.153875 0.646378 O=Cc1cccn1c1ccc(cc1)Oc1ccc(cc1)n1cccc1C=O 2.812049 15.927257 91.420608 151.499628 88.6086 135.572 TAM_with_aldehyde_dia_057_03-net TAM aldehyde 2 57 dia 3 close-packed 25.71105 18.73499 25.71105 0.238057 1095.77 4602.99 0.673625 2.82968 0.0916 0.384782 O=Cc1cccn1c1ccc(cc1)Oc1ccc(cc1)n1cccc1C=O 2.722844 14.763541 73.440368 118.331273 70.7175 103.568 TAM_with_aldehyde_dia_057_04-net TAM aldehyde 2 57 dia 4 close-packed 20.16568 14.74803 20.15280 0.31741 1324.32 4172.28 0.578375 1.82217 0.104575 0.329464 O=Cc1cccn1c1ccc(cc1)Oc1ccc(cc1)n1cccc1C=O 3.442446 18.436710 86.139836 133.034694 82.6974 114.598 TAM_with_aldehyde_dia_057_05-net TAM aldehyde 2 57 dia 5 close-packed 15.87606 12.05019 15.18090 0.396762 1553.55 3915.57 0.48155 1.2137 0.1175 0.296147 O=Cc1cccn1c1ccc(cc1)Oc1ccc(cc1)n1cccc1C=O 4.124386 22.326355 100.151038 149.334367 96.0267 127.008 TAM_with_aldehyde_dia_057_06-net TAM aldehyde 2 57 dia 6 close-packed 14.39356 12.05019 14.39356 0.476114 1706.4 3584.01 0.39005 0.819236 0.10965 0.230302 O=Cc1cccn1c1ccc(cc1)Oc1ccc(cc1)n1cccc1C=O 5.089550 27.609840 116.870202 162.703531 111.781 135.094 TAM_with_aldehyde_dia_057 TAM aldehyde 2 57 dia 1 none 33.56128 28.85589 33.48076 0.0793524 629.663 7935.03 0.870275 10.9672 0.064025 0.806844 O=Cc1cccn1c1ccc(cc1)Oc1ccc(cc1)n1cccc1C=O 1.426975 8.062348 48.893326 88.393821 47.4664 80.3315 TAM_with_aldehyde_dia_058_02-net_max-sym TAM aldehyde 2 58 dia 2 max-symmetry 13.25921 10.66686 13.12800 0.27545 1953.99 7093.81 0.5809 2.10892 0.168425 0.611455 O=Cc1cc(Cl)cc(c1O)C=O 3.260115 18.246402 107.275123 172.360254 104.015 154.114 TAM_with_aldehyde_dia_058_02-net TAM aldehyde 2 58 dia 2 close-packed 19.66219 14.77003 19.20513 0.27545 1594.56 5788.93 0.6023 2.18661 0.11585 0.420585 O=Cc1cc(Cl)cc(c1O)C=O 4.074848 20.542909 94.252180 146.487272 90.1773 125.944 TAM_with_aldehyde_dia_058_03-net TAM aldehyde 2 58 dia 3 close-packed 14.57272 10.67954 14.44650 0.413174 2078.62 5030.85 0.424675 1.02783 0.12135 0.293702 O=Cc1cc(Cl)cc(c1O)C=O 7.286440 34.305762 127.785660 178.266456 120.499 143.961 TAM_with_aldehyde_dia_058 TAM aldehyde 2 58 dia 1 none 24.02377 19.63849 23.54221 0.137725 1020.41 7409.05 0.784875 5.69886 0.095725 0.695045 O=Cc1cc(Cl)cc(c1O)C=O 1.882114 10.715725 62.796973 110.928254 60.9149 100.213 TAM_with_aldehyde_dia_059_02-net_max-sym TAM aldehyde 2 59 dia 2 max-symmetry 11.93214 9.75302 11.93214 0.351223 2318.97 6602.54 0.465925 1.32658 0.163325 0.465017 O=CC(C=O)Cl 4.148568 23.300572 128.525093 188.743138 124.377 165.443 TAM_with_aldehyde_dia_059_02-net TAM aldehyde 2 59 dia 2 close-packed 15.46156 11.56259 15.00879 0.351223 1849.66 5266.33 0.514475 1.46481 0.139225 0.3964 O=CC(C=O)Cl 4.132934 22.020103 108.704383 165.482501 104.571 143.462 TAM_with_aldehyde_dia_059_03-net TAM aldehyde 2 59 dia 3 close-packed 11.06285 7.51668 10.01520 0.526835 2277.93 4323.81 0.313325 0.594731 0.110625 0.20998 O=CC(C=O)Cl 7.688949 40.872412 153.942708 194.557585 146.254 153.685 TAM_with_aldehyde_dia_059 TAM aldehyde 2 59 dia 1 none 19.49941 15.25184 19.49941 0.175612 1283.98 7311.47 0.725425 4.13085 0.11915 0.678486 O=CC(C=O)Cl 2.053949 11.831378 68.448221 120.469310 66.3943 108.638 TAM_with_aldehyde_dia_060_02-net_max-sym TAM aldehyde 2 60 dia 2 max-symmetry 12.64605 11.51552 12.57232 0.248086 1869.57 7535.96 0.601975 2.42648 0.161625 0.651488 O=Cc1c2ccccc2c(c2c1cccc2)C=O 3.076304 17.334732 103.047329 169.023393 99.971 151.689 TAM_with_aldehyde_dia_060_02-net TAM aldehyde 2 60 dia 2 close-packed 23.55643 19.34574 23.55643 0.248086 1159.53 4673.89 0.6589 2.65593 0.095 0.382932 O=Cc1c2ccccc2c(c2c1cccc2)C=O 2.510864 13.758840 72.829489 119.163940 70.3186 105.405 TAM_with_aldehyde_dia_060_03-net_max-sym TAM aldehyde 2 60 dia 3 max-symmetry 10.73325 10.21349 10.66935 0.372129 2393.13 6430.91 0.42345 1.13791 0.146475 0.393613 O=Cc1c2ccccc2c(c2c1cccc2)C=O 6.253272 34.888671 156.649708 208.775309 150.396 173.887 TAM_with_aldehyde_dia_060_03-net TAM aldehyde 2 60 dia 3 close-packed 21.43346 15.46413 21.43346 0.372129 1240.92 3334.65 0.5228 1.40489 0.09155 0.246017 O=Cc1c2ccccc2c(c2c1cccc2)C=O 2.682346 14.551776 74.868857 119.564738 72.1865 105.013 TAM_with_aldehyde_dia_060_04-net_max-sym TAM aldehyde 2 60 dia 4 max-symmetry 9.57113 8.91543 9.54914 0.496172 2021.82 4074.84 0.276925 0.558123 0.09385 0.189148 O=Cc1c2ccccc2c(c2c1cccc2)C=O 8.862215 44.906971 151.287126 190.337162 142.425 145.43 TAM_with_aldehyde_dia_060_04-net TAM aldehyde 2 60 dia 4 close-packed 15.99942 12.60734 15.48544 0.496172 1322.88 2666.18 0.386175 0.778309 0.086325 0.173982 O=Cc1c2ccccc2c(c2c1cccc2)C=O 2.842764 15.559128 78.422898 120.601550 75.5801 105.042 TAM_with_aldehyde_dia_060_05-net_max-sym TAM aldehyde 2 60 dia 5 max-symmetry 9.55317 9.08131 9.55317 0.620215 1609.95 2595.79 0.233425 0.376361 0.08265 0.13326 O=Cc1c2ccccc2c(c2c1cccc2)C=O 12.569683 57.949152 143.112138 166.612652 130.542 108.663 TAM_with_aldehyde_dia_060_05-net TAM aldehyde 2 60 dia 5 close-packed 11.48582 9.84870 11.08072 0.620215 1406.98 2268.53 0.25345 0.408649 0.073325 0.118225 O=Cc1c2ccccc2c(c2c1cccc2)C=O 3.225954 17.688899 85.932458 121.157107 82.7065 103.468 TAM_with_aldehyde_dia_060_06-net_max-sym TAM aldehyde 2 60 dia 6 max-symmetry 9.43274 8.57432 9.26590 0.744258 1500.71 2016.38 0.211775 0.284545 0.076 0.102115 O=Cc1c2ccccc2c(c2c1cccc2)C=O 18.638709 78.236368 161.910259 182.658757 143.272 104.422 TAM_with_aldehyde_dia_060_06-net TAM aldehyde 2 60 dia 6 close-packed 8.79081 5.29768 8.31769 0.744258 1402.74 1884.74 0.1233 0.165668 0.0358 0.0481016 O=Cc1c2ccccc2c(c2c1cccc2)C=O 4.891314 25.885265 87.558568 108.314214 82.6673 82.4289 TAM_with_aldehyde_dia_060_07-net TAM aldehyde 2 60 dia 7 close-packed 5.25113 4.46761 5.25113 0.868301 832.374 958.623 0.0236 0.0271795 0.0004 0.00046067 O=Cc1c2ccccc2c(c2c1cccc2)C=O 5.360280 21.404637 57.410417 69.656988 52.0501 48.2524 TAM_with_aldehyde_dia_060 TAM aldehyde 2 60 dia 1 none 25.52118 19.82243 25.40447 0.124043 934.297 7532.04 0.798575 6.43789 0.095625 0.770902 O=Cc1c2ccccc2c(c2c1cccc2)C=O 1.915878 10.680658 62.768296 108.941498 60.8524 98.2608 TAM_with_aldehyde_dia_061_02-net_max-sym TAM aldehyde 2 61 dia 2 max-symmetry 9.75524 7.39011 9.75524 0.487914 2374.65 4866.94 0.342825 0.702634 0.1243 0.254758 O=CC(c1ccc(cc1[N+](=O)[O-])C(=O)O)C=O 6.791065 36.785350 151.902796 196.150311 145.112 159.365 TAM_with_aldehyde_dia_061_02-net TAM aldehyde 2 61 dia 2 close-packed 11.09578 7.92897 10.76335 0.487914 2339.68 4795.26 0.334475 0.68552 0.1137 0.233033 O=CC(c1ccc(cc1[N+](=O)[O-])C(=O)O)C=O 8.124537 40.451184 148.613316 191.788882 140.489 151.338 TAM_with_aldehyde_dia_061 TAM aldehyde 2 61 dia 1 none 17.26831 13.43969 16.37897 0.243957 1562.95 6406.66 0.640725 2.62638 0.139925 0.573564 O=CC(c1ccc(cc1[N+](=O)[O-])C(=O)O)C=O 2.869101 15.872763 84.547696 138.753865 81.6786 122.881 TAM_with_aldehyde_dia_062_02-net TAM aldehyde 2 62 dia 2 close-packed 13.94219 9.97108 13.38869 0.467492 1904.18 4073.17 0.38505 0.82365 0.112525 0.240699 O=CC(c1cccc(c1[N+](=O)[O-])C(=O)O)C=O 5.091899 25.430354 110.171619 157.461424 105.08 132.031 TAM_with_aldehyde_dia_062 TAM aldehyde 2 62 dia 1 none 18.41560 14.87970 17.79675 0.233746 1518.78 6497.58 0.649075 2.77684 0.1326 0.567282 O=CC(c1cccc(c1[N+](=O)[O-])C(=O)O)C=O 2.534566 14.142560 76.555871 128.988753 74.0213 114.846 TAM_with_aldehyde_dia_063_02-net TAM aldehyde 2 63 dia 2 close-packed 12.77457 11.23329 12.69500 0.474616 2101.91 4428.65 0.367675 0.774679 0.1144 0.241037 O=CC(c1cc(ccc1[N+](=O)[O-])C(=O)O)C=O 8.041873 37.301938 132.465943 177.382327 124.424 140.08 TAM_with_aldehyde_dia_063 TAM aldehyde 2 63 dia 1 none 18.66324 15.77570 18.66324 0.237308 1550.05 6531.8 0.645925 2.72189 0.133925 0.564351 O=CC(c1cc(ccc1[N+](=O)[O-])C(=O)O)C=O 2.711772 15.034511 80.003354 132.162119 77.2916 117.128 TAM_with_aldehyde_dia_064_02-net_max-sym TAM aldehyde 2 64 dia 2 max-symmetry 10.61303 7.48612 9.79538 0.455386 2549.53 5598.6 0.33275 0.730698 0.112825 0.247757 O=CC(c1cc(OC)ccc1[N+](=O)[O-])C=O 7.048600 37.036596 148.407994 192.761035 141.359 155.724 TAM_with_aldehyde_dia_064_02-net TAM aldehyde 2 64 dia 2 close-packed 12.72722 6.76304 12.50413 0.455386 2498.06 5485.57 0.336875 0.739756 0.113775 0.249843 O=CC(c1cc(OC)ccc1[N+](=O)[O-])C=O 6.988309 35.852462 142.625864 187.554894 135.638 151.702 TAM_with_aldehyde_dia_064 TAM aldehyde 2 64 dia 1 none 18.03478 13.57102 18.03478 0.227693 1603.65 7043.02 0.644075 2.8287 0.1338 0.587633 O=CC(c1cc(OC)ccc1[N+](=O)[O-])C=O 2.782194 15.237868 79.890965 131.502517 77.1088 116.265 TAM_with_aldehyde_dia_065_02-net_max-sym TAM aldehyde 2 65 dia 2 max-symmetry 10.50500 7.57305 9.56322 0.426733 2601.13 6095.45 0.3634 0.851586 0.130225 0.305167 O=CC(c1ccccc1[N+](=O)[O-])C=O 6.343595 34.248683 148.293803 196.798476 141.95 162.55 TAM_with_aldehyde_dia_065_02-net TAM aldehyde 2 65 dia 2 close-packed 13.78639 9.10734 13.10903 0.426733 2116.66 4960.15 0.3951 0.925872 0.123925 0.290404 O=CC(c1ccccc1[N+](=O)[O-])C=O 5.382314 27.086183 114.961032 163.329022 109.579 136.243 TAM_with_aldehyde_dia_065_03-net TAM aldehyde 2 65 dia 3 close-packed 8.31887 5.98033 8.28907 0.640099 2134.74 3335.02 0.159725 0.249532 0.040425 0.0631542 O=CC(c1ccccc1[N+](=O)[O-])C=O 10.916910 49.414428 129.670060 154.637518 118.753 105.223 TAM_with_aldehyde_dia_065 TAM aldehyde 2 65 dia 1 none 18.56327 14.22918 18.56327 0.213366 1482.4 6947.65 0.66775 3.12959 0.1329 0.622872 O=CC(c1ccccc1[N+](=O)[O-])C=O 2.575916 14.461089 77.273356 128.727130 74.6974 114.266 TAM_with_aldehyde_dia_066 TAM aldehyde 2 66 dia 1 none 16.53744 13.13337 16.53744 0.262407 1687.19 6429.66 0.61375 2.33892 0.14195 0.540953 O=CC(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)C=O 3.030548 16.746760 87.787594 142.405790 84.757 125.659 TAM_with_aldehyde_dia_067_02-net TAM aldehyde 2 67 dia 2 close-packed 14.02634 9.56289 14.00376 0.458972 2016.66 4393.86 0.38995 0.849615 0.120075 0.261617 O=CC(c1ccc(cc1[N+](=O)[O-])Cl)C=O 5.527052 27.282568 114.530444 163.168338 109.003 135.886 TAM_with_aldehyde_dia_067 TAM aldehyde 2 67 dia 1 none 18.17059 14.06092 18.07393 0.229486 1515.65 6604.55 0.659225 2.87261 0.129225 0.563106 O=CC(c1ccc(cc1[N+](=O)[O-])Cl)C=O 2.560363 14.321954 77.696499 130.641931 75.1361 116.32 TAM_with_aldehyde_dia_068_02-net TAM aldehyde 2 68 dia 2 close-packed 12.62233 8.87993 12.62233 0.382884 2369.04 6187.35 0.393925 1.02884 0.119225 0.311387 O=CC(c1ccc(cc1)C)C=O 6.976825 34.743137 136.906398 187.036070 129.93 152.293 TAM_with_aldehyde_dia_068 TAM aldehyde 2 68 dia 1 none 17.31694 13.55908 17.31694 0.191442 1532.28 8003.89 0.67045 3.5021 0.14215 0.742522 O=CC(c1ccc(cc1)C)C=O 2.453830 13.862648 77.157691 130.310545 74.7039 116.448 TAM_with_aldehyde_dia_069 TAM aldehyde 2 69 dia 1 none 18.10917 12.43847 17.79664 0.217369 1591.46 7321.47 0.649325 2.98721 0.140375 0.645792 O=CC(c1cnc2c(n1)cccc2)C=O 2.672180 15.144904 84.123154 140.326068 81.451 125.181 TAM_with_aldehyde_dia_070_02-net_max-sym TAM aldehyde 2 70 dia 2 max-symmetry 10.86399 8.52340 10.19862 0.372951 2462.65 6603.13 0.418 1.12079 0.149025 0.399583 O=CC(c1ccncn1)C=O 4.535607 25.341302 134.522388 190.951442 129.987 165.61 TAM_with_aldehyde_dia_070_02-net TAM aldehyde 2 70 dia 2 close-packed 15.45727 12.89851 15.45727 0.372951 1686.3 4521.52 0.488725 1.31043 0.12445 0.33369 O=CC(c1ccncn1)C=O 3.814232 20.189989 98.250633 150.060354 94.4364 129.87 TAM_with_aldehyde_dia_070 TAM aldehyde 2 70 dia 1 none 19.44189 14.86813 18.75956 0.186476 1340.94 7190.99 0.702825 3.76899 0.124 0.664966 O=CC(c1ccncn1)C=O 2.186229 12.530535 70.756031 122.199622 68.5698 109.669 TAM_with_aldehyde_dia_071 TAM aldehyde 2 71 dia 1 none 16.75354 13.17033 15.89464 0.209341 1639.71 7832.74 0.65425 3.12528 0.1546 0.738508 O=CC(c1nc2c(o1)cccc2)C=O 2.823162 15.553750 83.806356 138.835647 80.9832 123.282 TAM_with_aldehyde_dia_072 TAM aldehyde 2 72 dia 1 none 17.93836 12.44230 17.79048 0.217854 1604.53 7365.16 0.64605 2.96552 0.143 0.656403 O=CC(c1ccc2c(n1)cccc2)C=O 2.694444 15.297188 84.688991 141.116302 81.9945 125.819 TAM_with_aldehyde_dia_073_02-net TAM aldehyde 2 73 dia 2 close-packed 14.92119 11.63967 14.19445 0.370142 1909.12 5157.82 0.471725 1.27444 0.12705 0.343247 O=CC(c1nccnc1)C=O 4.884205 25.066709 113.349933 166.773586 108.466 141.707 TAM_with_aldehyde_dia_073 TAM aldehyde 2 73 dia 1 none 19.57364 14.99937 18.50178 0.185071 1340.16 7241.31 0.70335 3.80044 0.123975 0.669878 O=CC(c1nccnc1)C=O 2.219162 12.659442 72.111917 124.618423 69.8928 111.959 TAM_with_aldehyde_dia_074_02-net TAM aldehyde 2 74 dia 2 close-packed 15.35997 12.01337 15.30782 0.36722 1738.25 4733.55 0.483975 1.31794 0.126675 0.344957 O=CC(c1ccccn1)C=O 4.030461 21.326475 103.776441 156.461684 99.746 135.135 TAM_with_aldehyde_dia_074 TAM aldehyde 2 74 dia 1 none 19.59751 14.90548 18.60149 0.18361 1361.24 7413.77 0.698975 3.80685 0.125425 0.683106 O=CC(c1ccccn1)C=O 2.234928 12.779513 72.568770 125.283382 70.3338 112.504 TAM_with_aldehyde_dia_075_02-net TAM aldehyde 2 75 dia 2 close-packed 14.73559 10.47597 14.41805 0.421942 1870.1 4432.13 0.434825 1.03053 0.123175 0.291924 O=CC(c1cccc(n1)C(=O)O)C=O 4.925553 24.109329 104.862674 153.852314 99.9371 129.743 TAM_with_aldehyde_dia_075 TAM aldehyde 2 75 dia 1 none 18.32309 13.32026 18.32309 0.210971 1527.84 7241.95 0.664725 3.15079 0.1399 0.663124 O=CC(c1cccc(n1)C(=O)O)C=O 2.547820 14.297037 77.905656 130.727364 75.3578 116.43 TAM_with_aldehyde_dia_076 TAM aldehyde 2 76 dia 1 none 16.77711 12.85985 16.65344 0.224635 1679.94 7478.54 0.639375 2.84628 0.147975 0.658735 O=CC(c1ccc(cn1)C(=O)O)C=O 2.653219 15.082567 84.314025 141.551807 81.6608 126.469 TAM_with_aldehyde_dia_077 TAM aldehyde 2 77 dia 1 none 15.69970 12.22813 15.38645 0.220176 1703.66 7737.74 0.6297 2.85999 0.1571 0.713521 COc1ccc(cc1)C(C=O)C=O 2.701326 15.437000 85.097394 141.778785 82.3961 126.342 TAM_with_aldehyde_dia_078_02-net_max-sym TAM aldehyde 2 78 dia 2 max-symmetry 13.70730 11.62147 13.17117 0.222594 1806.42 8115.29 0.63355 2.84621 0.17345 0.77922 COc1cc(C=O)c(cc1C=O)OC 2.608925 14.649787 89.343506 152.405331 86.7346 137.756 TAM_with_aldehyde_dia_078_02-net TAM aldehyde 2 78 dia 2 close-packed 21.30915 16.51848 21.09750 0.222594 1161.76 5219.2 0.698175 3.13654 0.1085 0.487434 COc1cc(C=O)c(cc1C=O)OC 3.109763 16.383307 78.809151 126.173624 75.6994 109.79 TAM_with_aldehyde_dia_078_03-net_max-sym TAM aldehyde 2 78 dia 3 max-symmetry 11.26619 10.43655 11.24301 0.333891 2514.61 7531.22 0.4539 1.35942 0.137925 0.413083 COc1cc(C=O)c(cc1C=O)OC 4.506167 25.471329 132.898822 191.745135 128.393 166.274 TAM_with_aldehyde_dia_078_03-net TAM aldehyde 2 78 dia 3 close-packed 16.46246 14.26931 16.46246 0.333891 1402.08 4199.22 0.583125 1.74645 0.117825 0.352884 COc1cc(C=O)c(cc1C=O)OC 5.079160 24.053530 96.811201 145.236652 91.732 121.183 TAM_with_aldehyde_dia_078_04-net_max-sym TAM aldehyde 2 78 dia 4 max-symmetry 9.67495 9.05323 9.59638 0.445189 2325.21 5222.98 0.319575 0.717842 0.10805 0.242706 COc1cc(C=O)c(cc1C=O)OC 6.499428 34.681610 143.038149 191.694200 136.539 157.013 TAM_with_aldehyde_dia_078_04-net TAM aldehyde 2 78 dia 4 close-packed 14.27430 12.34458 14.22616 0.445189 1634.97 3672.54 0.467025 1.04905 0.126575 0.284318 COc1cc(C=O)c(cc1C=O)OC 7.141688 32.041719 116.123859 164.514395 108.982 132.473 TAM_with_aldehyde_dia_078_05-net_max-sym TAM aldehyde 2 78 dia 5 max-symmetry 9.66960 9.17526 9.65618 0.556486 1776.89 3193.06 0.2661 0.478179 0.093575 0.168153 COc1cc(C=O)c(cc1C=O)OC 9.335308 46.600084 139.607737 169.618743 130.272 123.019 TAM_with_aldehyde_dia_078_05-net TAM aldehyde 2 78 dia 5 close-packed 12.13843 9.28666 12.02231 0.556486 1824.35 3278.34 0.352625 0.633664 0.116725 0.209754 COc1cc(C=O)c(cc1C=O)OC 9.352603 41.786649 139.164636 180.458810 129.812 138.672 TAM_with_aldehyde_dia_078_06-net_max-sym TAM aldehyde 2 78 dia 6 max-symmetry 9.67499 8.68097 9.61774 0.667783 1637.32 2451.88 0.238875 0.357714 0.081275 0.121709 COc1cc(C=O)c(cc1C=O)OC 12.443725 57.313517 152.445702 180.142745 140.002 122.829 TAM_with_aldehyde_dia_078_06-net TAM aldehyde 2 78 dia 6 close-packed 10.56011 8.27852 10.44787 0.667783 1775.22 2658.38 0.251525 0.376657 0.084775 0.12695 COc1cc(C=O)c(cc1C=O)OC 12.665210 55.282045 148.046262 177.016385 135.381 121.734 TAM_with_aldehyde_dia_078 TAM aldehyde 2 78 dia 1 none 26.60238 20.25212 26.60238 0.111297 901.149 8096.78 0.815825 7.33015 0.096575 0.867722 COc1cc(C=O)c(cc1C=O)OC 1.716123 9.661821 57.426935 101.734480 55.7108 92.0727 TAM_with_aldehyde_dia_079_02-net_max-sym TAM aldehyde 2 79 dia 2 max-symmetry 20.69420 17.96657 20.07946 0.11182 881.648 7884.53 0.82435 7.37212 0.092 0.822751 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 1.635245 9.295808 56.721842 102.720096 55.0866 93.4243 TAM_with_aldehyde_dia_079_02-net TAM aldehyde 2 79 dia 2 close-packed 37.86587 31.15239 37.80962 0.11182 576.507 5155.67 0.854975 7.646 0.0537 0.480236 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 1.797108 10.058349 56.438560 97.425134 54.6415 87.3668 TAM_with_aldehyde_dia_079_03-net_max-sym TAM aldehyde 2 79 dia 3 max-symmetry 18.95265 17.21091 18.95265 0.16773 1323.41 7890.12 0.73805 4.40023 0.136125 0.811572 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 2.050463 11.760281 72.209594 128.762518 70.1591 117.002 TAM_with_aldehyde_dia_079_03-net TAM aldehyde 2 79 dia 3 close-packed 34.11912 27.80772 34.02056 0.16773 713.923 4256.39 0.79945 4.76629 0.063775 0.380224 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 2.624327 14.127183 68.374391 111.121438 65.7501 96.9943 TAM_with_aldehyde_dia_079_04-net_max-sym TAM aldehyde 2 79 dia 4 max-symmetry 19.02142 16.55597 18.80358 0.22364 1767.07 7901.4 0.6503 2.9078 0.153475 0.686259 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 2.842544 16.515040 94.285148 154.990803 91.4426 138.476 TAM_with_aldehyde_dia_079_04-net TAM aldehyde 2 79 dia 4 close-packed 29.56403 24.50210 28.50904 0.22364 851.279 3806.47 0.74345 3.32432 0.0732 0.327312 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 3.593757 18.576439 80.201967 124.297946 76.6082 105.722 TAM_with_aldehyde_dia_079_05-net_max-sym TAM aldehyde 2 79 dia 5 max-symmetry 18.10591 16.68811 18.10591 0.27955 2083.44 7452.82 0.561875 2.00993 0.1277 0.456806 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 3.962233 22.965534 115.441821 175.397106 111.48 152.432 TAM_with_aldehyde_dia_079_05-net TAM aldehyde 2 79 dia 5 close-packed 24.90300 20.75638 24.07177 0.27955 988.099 3534.61 0.689525 2.46655 0.083075 0.297174 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 4.568165 23.179712 91.987960 137.458808 87.4198 114.279 TAM_with_aldehyde_dia_079_06-net_max-sym TAM aldehyde 2 79 dia 6 max-symmetry 17.44042 16.64770 17.33005 0.33546 1840.75 5487.25 0.50425 1.50316 0.111675 0.332901 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 4.202348 23.902037 111.938393 165.839788 107.736 141.938 TAM_with_aldehyde_dia_079_06-net TAM aldehyde 2 79 dia 6 close-packed 20.08704 18.11785 19.65197 0.33546 1127.03 3359.66 0.633175 1.88748 0.0913 0.272164 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 5.624986 27.754034 103.944197 150.758288 98.3192 123.004 TAM_with_aldehyde_dia_079_07-net_max-sym TAM aldehyde 2 79 dia 7 max-symmetry 17.26140 16.55840 17.26140 0.39137 1617.93 4134.02 0.470475 1.20212 0.105025 0.268352 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 4.957036 27.593521 117.795344 167.158256 112.838 139.565 TAM_with_aldehyde_dia_079_07-net TAM aldehyde 2 79 dia 7 close-packed 18.74179 17.83689 18.71177 0.39137 1261.4 3223.05 0.57945 1.48057 0.099725 0.25481 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 6.702169 32.431749 116.236383 164.784094 109.534 132.352 TAM_with_aldehyde_dia_079_08-net_max-sym TAM aldehyde 2 79 dia 8 max-symmetry 16.99171 16.55597 16.91358 0.44728 1521.39 3401.44 0.45305 1.0129 0.10195 0.227933 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 6.157520 32.947626 127.558679 174.640962 121.401 141.693 TAM_with_aldehyde_dia_079_08-net TAM aldehyde 2 79 dia 8 close-packed 18.29632 17.81877 18.29632 0.44728 1395.07 3119.01 0.52255 1.16828 0.10835 0.242242 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 7.817013 37.243572 130.031456 179.787996 122.214 142.544 TAM_with_aldehyde_dia_079_09-net_max-sym TAM aldehyde 2 79 dia 9 max-symmetry 17.03597 16.46678 17.03597 0.50319 1471.44 2924.23 0.4426 0.879588 0.0994 0.19754 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 8.003478 39.719996 137.164309 182.019693 129.161 142.3 TAM_with_aldehyde_dia_079_09-net TAM aldehyde 2 79 dia 9 close-packed 18.22215 17.81827 18.19321 0.50319 1533.85 3048.26 0.467725 0.92952 0.1043 0.207278 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 9.211553 43.622295 145.804910 192.596490 136.593 148.974 TAM_with_aldehyde_dia_079_10-net TAM aldehyde 2 79 dia 10 close-packed 18.16200 17.81827 18.15669 0.5591 1426.83 2552.02 0.4288 0.766947 0.093125 0.166562 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 10.752317 49.351104 151.148115 193.168300 140.396 143.817 TAM_with_aldehyde_dia_079 TAM aldehyde 2 79 dia 1 none 40.92548 34.85815 40.90178 0.05591 441.59 7898.24 0.911875 16.3097 0.045425 0.812467 O=Cc1ccc(s1)c1ccc(o1)c1ccc(s1)C=O 1.268626 7.184353 44.389438 81.722940 43.1208 74.5386 TAM_with_aldehyde_dia_080_02-net_max-sym TAM aldehyde 2 80 dia 2 max-symmetry 16.41468 14.13732 16.32091 0.145115 1186.07 8173.32 0.763375 5.26048 0.125425 0.864314 O=Cc1ccc(o1)c1ccc(o1)C=O 1.838588 10.278288 63.716327 115.373462 61.8777 105.095 TAM_with_aldehyde_dia_080_02-net TAM aldehyde 2 80 dia 2 close-packed 30.05700 24.81262 30.05700 0.145115 770.463 5309.32 0.803475 5.53681 0.07435 0.512352 O=Cc1ccc(o1)c1ccc(o1)C=O 2.066281 11.296596 62.096264 105.585603 60.03 94.289 TAM_with_aldehyde_dia_080_03-net_max-sym TAM aldehyde 2 80 dia 3 max-symmetry 13.45498 12.38990 13.34239 0.217673 1782.23 8187.67 0.644225 2.95961 0.186625 0.857366 O=Cc1ccc(o1)c1ccc(o1)C=O 2.497341 14.290534 88.772502 152.780183 86.2752 138.49 TAM_with_aldehyde_dia_080_03-net TAM aldehyde 2 80 dia 3 close-packed 25.66918 21.92307 25.66918 0.217673 948.003 4355.18 0.729075 3.34941 0.084975 0.39038 O=Cc1ccc(o1)c1ccc(o1)C=O 3.239872 16.627846 75.984799 121.116817 72.7449 104.489 TAM_with_aldehyde_dia_080_04-net_max-sym TAM aldehyde 2 80 dia 4 max-symmetry 14.30271 10.96150 14.30271 0.29023 2370.63 8168.12 0.527625 1.81795 0.1739 0.59918 O=Cc1ccc(o1)c1ccc(o1)C=O 4.509492 24.986254 119.589842 177.263776 115.08 152.278 TAM_with_aldehyde_dia_080_04-net TAM aldehyde 2 80 dia 4 close-packed 21.21164 19.22694 21.21164 0.29023 1126.52 3881.48 0.65575 2.25941 0.0966 0.332839 O=Cc1ccc(o1)c1ccc(o1)C=O 4.559614 22.342621 89.790571 136.189480 85.231 113.847 TAM_with_aldehyde_dia_080_05-net_max-sym TAM aldehyde 2 80 dia 5 max-symmetry 12.39849 11.37195 12.28426 0.362788 2506.26 6908.35 0.4217 1.16239 0.1373 0.378458 O=Cc1ccc(o1)c1ccc(o1)C=O 5.998132 32.664002 133.708840 183.962597 127.711 151.299 TAM_with_aldehyde_dia_080_05-net TAM aldehyde 2 80 dia 5 close-packed 17.41766 15.37936 17.41766 0.362788 1300.88 3585.8 0.581325 1.60238 0.106625 0.293905 O=Cc1ccc(o1)c1ccc(o1)C=O 5.900930 28.174863 104.063542 151.676920 98.1626 123.502 TAM_with_aldehyde_dia_080_06-net_max-sym TAM aldehyde 2 80 dia 6 max-symmetry 11.66967 11.11953 11.66967 0.435345 2402.02 5517.51 0.35015 0.804304 0.105025 0.241245 O=Cc1ccc(o1)c1ccc(o1)C=O 5.276881 28.997253 126.776992 177.229101 121.5 148.232 TAM_with_aldehyde_dia_080_06-net TAM aldehyde 2 80 dia 6 close-packed 15.31796 12.00292 14.89785 0.435345 1481.47 3402.98 0.5064 1.16322 0.117875 0.270762 O=Cc1ccc(o1)c1ccc(o1)C=O 7.170325 34.252576 119.631466 168.444002 112.461 134.191 TAM_with_aldehyde_dia_080_07-net_max-sym TAM aldehyde 2 80 dia 7 max-symmetry 11.72114 11.04352 11.65828 0.507903 1942.7 3824.94 0.307525 0.60548 0.091975 0.181088 O=Cc1ccc(o1)c1ccc(o1)C=O 4.673435 24.650681 100.969909 140.763022 96.2965 116.112 TAM_with_aldehyde_dia_080_07-net TAM aldehyde 2 80 dia 7 close-packed 14.77046 11.99251 14.66011 0.507903 1653.36 3255.28 0.432725 0.851984 0.12385 0.243846 O=Cc1ccc(o1)c1ccc(o1)C=O 8.708424 41.150635 138.322543 184.619955 129.614 143.469 TAM_with_aldehyde_dia_080_08-net_max-sym TAM aldehyde 2 80 dia 8 max-symmetry 11.60988 10.96150 11.60510 0.58046 1773.45 3055.26 0.285375 0.491636 0.084125 0.144928 O=Cc1ccc(o1)c1ccc(o1)C=O 5.769843 29.771083 107.902751 143.701010 102.133 113.93 TAM_with_aldehyde_dia_080_08-net TAM aldehyde 2 80 dia 8 close-packed 14.09411 11.99251 14.09411 0.58046 1695.22 2920.48 0.364125 0.627304 0.1032 0.17779 O=Cc1ccc(o1)c1ccc(o1)C=O 10.717070 49.755399 150.393416 188.452258 139.676 138.697 TAM_with_aldehyde_dia_080 TAM aldehyde 2 80 dia 1 none 34.40839 28.27372 34.40839 0.0725575 592.243 8162.39 0.88095 12.1414 0.064125 0.883782 O=Cc1ccc(o1)c1ccc(o1)C=O 1.363303 7.673391 47.478849 86.968962 46.1155 79.2956 TAM_with_aldehyde_dia_081_02-net_max-sym TAM aldehyde 2 81 dia 2 max-symmetry 12.25757 10.77632 12.25165 0.350896 2073.42 5908.95 0.495275 1.41146 0.147875 0.421422 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 5.203291 28.654873 138.744749 196.774147 133.541 168.119 TAM_with_aldehyde_dia_081_02-net TAM aldehyde 2 81 dia 2 close-packed 19.71877 15.22279 19.59726 0.350896 1320.56 3763.39 0.605925 1.7268 0.109075 0.310847 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 4.364176 22.501776 100.672440 151.862342 96.3083 129.361 TAM_with_aldehyde_dia_081_03-net_max-sym TAM aldehyde 2 81 dia 3 max-symmetry 11.68084 11.10020 11.68084 0.526343 2208.44 4195.82 0.3189 0.605878 0.11915 0.226373 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 11.739357 57.738640 167.905438 203.002298 156.166 145.264 TAM_with_aldehyde_dia_081_03-net TAM aldehyde 2 81 dia 3 close-packed 18.73254 13.13918 18.73254 0.526343 1389.62 2640.15 0.48 0.911952 0.103525 0.196687 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 6.752488 31.973943 118.232746 164.903124 111.48 132.929 TAM_with_aldehyde_dia_081_04-net TAM aldehyde 2 81 dia 4 close-packed 16.62028 10.83030 16.59006 0.701791 1426.92 2033.25 0.3611 0.51454 0.094425 0.134549 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 10.248763 43.407804 132.388977 170.988215 122.14 127.58 TAM_with_aldehyde_dia_081_05-net TAM aldehyde 2 81 dia 5 close-packed 12.48834 9.62429 12.13573 0.877239 1411.61 1609.15 0.247775 0.282449 0.0746 0.0850395 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 15.192894 56.311735 139.263445 165.305904 124.071 108.994 TAM_with_aldehyde_dia_081_06-net TAM aldehyde 2 81 dia 6 close-packed 9.26492 7.04506 8.77589 1.05269 1313.5 1247.76 0.148425 0.140996 0.050225 0.0477112 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 24.299672 73.066758 133.863589 148.872480 109.564 75.8057 TAM_with_aldehyde_dia_081_07-net TAM aldehyde 2 81 dia 7 close-packed 7.49677 5.27405 7.43991 1.22813 984.09 801.288 0.0598 0.0486917 0.010475 0.0085292 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 38.632995 78.230257 110.299378 118.235200 71.6664 40.0049 TAM_with_aldehyde_dia_081 TAM aldehyde 2 81 dia 1 none 21.66863 17.68352 21.66040 0.175448 1152.05 6566.37 0.74015 4.21863 0.11015 0.627822 O=Cc1ccc(c(c1)COc1ccccc1C=O)OC 2.690337 14.464521 77.233600 127.628726 74.5433 113.164 TAM_with_aldehyde_dia_082_02-net_max-sym TAM aldehyde 2 82 dia 2 max-symmetry 18.50686 15.56386 18.50685 0.139338 1147.95 8238.61 0.76515 5.49134 0.120175 0.862474 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 1.779146 10.109608 61.170216 109.858235 59.3911 99.7486 TAM_with_aldehyde_dia_082_02-net TAM aldehyde 2 82 dia 2 close-packed 33.30864 26.50583 33.30864 0.139338 754.141 5412.33 0.801175 5.74988 0.068975 0.495021 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 1.877741 10.405925 57.513661 98.555335 55.6359 88.1494 TAM_with_aldehyde_dia_082_03-net_max-sym TAM aldehyde 2 82 dia 3 max-symmetry 15.32353 13.68828 15.21293 0.209006 1722.17 8239.78 0.647125 3.0962 0.17465 0.83562 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 2.375341 13.557863 82.260279 141.855426 79.8849 128.298 TAM_with_aldehyde_dia_082_03-net TAM aldehyde 2 82 dia 3 close-packed 28.86283 22.76000 28.67033 0.209006 934.566 4471.47 0.722525 3.45695 0.080075 0.383122 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 2.805627 14.517097 68.087857 110.450670 65.2822 95.9336 TAM_with_aldehyde_dia_082_04-net_max-sym TAM aldehyde 2 82 dia 4 max-symmetry 14.79227 12.35552 13.60694 0.278675 2292.15 8225.16 0.52785 1.89414 0.1614 0.579169 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 4.010929 22.615265 110.847242 167.131998 106.836 144.517 TAM_with_aldehyde_dia_082_04-net TAM aldehyde 2 82 dia 4 close-packed 23.52106 20.02745 23.52106 0.278675 1112.26 3991.25 0.643 2.30735 0.090375 0.324302 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 3.850469 18.968666 78.700664 121.773930 74.8502 102.805 TAM_with_aldehyde_dia_082_05-net_max-sym TAM aldehyde 2 82 dia 5 max-symmetry 13.61249 12.82475 13.21520 0.348344 2570.03 7377.84 0.413275 1.1864 0.1193 0.342478 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 5.280820 29.033152 125.916769 180.077814 120.636 151.045 TAM_with_aldehyde_dia_082_05-net TAM aldehyde 2 82 dia 5 close-packed 19.25145 15.78286 19.25145 0.348344 1295.01 3717.61 0.56505 1.6221 0.0997 0.286211 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 4.895400 23.436475 89.543134 133.621771 84.6477 110.185 TAM_with_aldehyde_dia_082_06-net_max-sym TAM aldehyde 2 82 dia 6 max-symmetry 13.04216 12.21439 12.92787 0.418013 2040.12 4880.51 0.349825 0.836876 0.101425 0.242636 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 4.270049 23.430023 101.895746 146.113625 97.6257 122.684 TAM_with_aldehyde_dia_082_06-net TAM aldehyde 2 82 dia 6 close-packed 16.24930 12.47164 15.64755 0.418013 1472.46 3522.53 0.4864 1.1636 0.10835 0.259203 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 5.952169 28.104491 101.074472 146.226237 95.1223 118.122 TAM_with_aldehyde_dia_082_07-net_max-sym TAM aldehyde 2 82 dia 7 max-symmetry 12.83618 12.68054 12.82717 0.487682 1780.1 3650.12 0.3217 0.659652 0.095175 0.195158 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 5.197328 27.371721 103.841408 142.099584 98.6441 114.728 TAM_with_aldehyde_dia_082_07-net TAM aldehyde 2 82 dia 7 close-packed 14.06533 12.44928 13.71448 0.487682 1651.36 3386.14 0.40835 0.837329 0.118525 0.243038 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 7.135521 33.099051 114.903467 159.548889 107.768 126.45 TAM_with_aldehyde_dia_082_08-net_max-sym TAM aldehyde 2 82 dia 8 max-symmetry 12.92787 12.18944 12.92787 0.55735 1678.45 3011.48 0.304475 0.54629 0.09105 0.163362 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 7.391445 35.505022 115.011132 150.512654 107.62 115.008 TAM_with_aldehyde_dia_082_08-net TAM aldehyde 2 82 dia 8 close-packed 13.09167 12.44928 12.96411 0.55735 1818.7 3263.11 0.329575 0.591325 0.097575 0.175069 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 9.168943 41.688804 129.509103 167.705820 120.34 126.017 TAM_with_aldehyde_dia_082_09-net_max-sym TAM aldehyde 2 82 dia 9 max-symmetry 12.61517 12.49253 12.61517 0.627019 1598.13 2548.77 0.295475 0.471238 0.0872 0.139071 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 11.078166 46.566591 128.727810 161.817550 117.65 115.251 TAM_with_aldehyde_dia_082 TAM aldehyde 2 82 dia 1 none 36.85985 30.47585 36.41227 0.0696688 574.294 8243.2 0.881675 12.6552 0.059075 0.84794 O=Cc1ccc(c(c1)OC)OCc1cc(C=O)ccc1OC 1.344746 7.556416 46.455883 84.781070 45.1111 77.2247 TAM_with_aldehyde_dia_083_02-net_max-sym TAM aldehyde 2 83 dia 2 max-symmetry 16.43327 13.24261 15.83175 0.19394 1550.44 7994.45 0.6778 3.4949 0.147325 0.759643 O=Cc1cccc(c1)OCc1cc(C=O)ccc1OC 2.317764 13.045660 77.501081 134.796551 75.1833 121.751 TAM_with_aldehyde_dia_083_02-net TAM aldehyde 2 83 dia 2 close-packed 24.91593 19.68181 24.90246 0.19394 1229.01 6337.06 0.6975 3.59648 0.102725 0.529675 O=Cc1cccc(c1)OCc1cc(C=O)ccc1OC 2.702285 14.693224 75.740763 123.318306 73.0385 108.625 TAM_with_aldehyde_dia_083_03-net_max-sym TAM aldehyde 2 83 dia 3 max-symmetry 14.15084 11.70860 14.02854 0.29091 2243.72 7712.76 0.52135 1.79214 0.17225 0.592108 O=Cc1cccc(c1)OCc1cc(C=O)ccc1OC 3.679176 20.952539 114.458883 175.900622 110.78 154.948 TAM_with_aldehyde_dia_083_03-net TAM aldehyde 2 83 dia 3 close-packed 17.29650 12.73930 17.26861 0.29091 1679.23 5772.35 0.558125 1.91855 0.122625 0.421522 O=Cc1cccc(c1)OCc1cc(C=O)ccc1OC 3.922580 21.222445 100.193384 152.670419 96.2708 131.448 TAM_with_aldehyde_dia_083_04-net TAM aldehyde 2 83 dia 4 close-packed 15.02990 12.12724 14.56385 0.38788 2105.3 5427.71 0.41715 1.07546 0.12155 0.31337 O=Cc1cccc(c1)OCc1cc(C=O)ccc1OC 5.331601 29.288213 130.008779 181.855127 124.677 152.567 TAM_with_aldehyde_dia_083 TAM aldehyde 2 83 dia 1 none 30.33757 24.52614 30.33757 0.0969699 772.985 7971.39 0.8381 8.64289 0.076625 0.790193 O=Cc1cccc(c1)OCc1cc(C=O)ccc1OC 1.590635 8.834993 53.219518 95.114352 51.6289 86.2794 TAM_with_aldehyde_dia_084_02-net_max-sym TAM aldehyde 2 84 dia 2 max-symmetry 21.71927 18.30159 21.54767 0.104597 884.006 8451.52 0.82305 7.86876 0.09245 0.883867 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 1.574495 8.954353 54.447833 98.539584 52.8733 89.5852 TAM_with_aldehyde_dia_084_02-net TAM aldehyde 2 84 dia 2 close-packed 37.61752 30.42678 37.61561 0.104597 582.982 5573.59 0.854675 8.17111 0.0577 0.55164 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 1.734095 9.696568 54.108926 93.808116 52.3748 84.1115 TAM_with_aldehyde_dia_084_03-net_max-sym TAM aldehyde 2 84 dia 3 max-symmetry 17.76483 15.86551 17.51390 0.156896 1328.95 8470.27 0.734575 4.68193 0.14015 0.893268 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 1.931524 11.067040 67.694675 121.250890 65.7632 110.184 TAM_with_aldehyde_dia_084_03-net TAM aldehyde 2 84 dia 3 close-packed 31.93218 26.88486 31.93218 0.156896 723.262 4609.82 0.7985 5.08936 0.066625 0.424645 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 2.479004 13.288998 64.603212 106.046936 62.1242 92.7579 TAM_with_aldehyde_dia_084_04-net_max-sym TAM aldehyde 2 84 dia 4 max-symmetry 16.88942 15.12790 16.24465 0.209194 1774.26 8481.41 0.645 3.08326 0.1721 0.82268 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 2.510976 14.711216 86.902294 145.899247 84.3913 131.188 TAM_with_aldehyde_dia_084_04-net TAM aldehyde 2 84 dia 4 close-packed 27.27934 24.16925 26.73439 0.209194 864.045 4130.34 0.7433 3.55315 0.07705 0.368318 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 3.316943 17.053988 74.777017 117.642031 71.4601 100.588 TAM_with_aldehyde_dia_084_05-net_max-sym TAM aldehyde 2 84 dia 5 max-symmetry 16.02076 15.38151 15.95966 0.261493 2171.59 8304.59 0.553425 2.1164 0.143875 0.550206 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 3.813681 21.995299 106.771917 162.124909 102.958 140.13 TAM_with_aldehyde_dia_084_05-net TAM aldehyde 2 84 dia 5 close-packed 23.86487 19.87559 23.74236 0.261493 1001.88 3831.39 0.68795 2.63085 0.085625 0.327447 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 4.158317 20.940217 85.037712 129.459542 80.8794 108.519 TAM_with_aldehyde_dia_084_06-net_max-sym TAM aldehyde 2 84 dia 6 max-symmetry 15.84971 15.07689 15.84971 0.313792 2191.11 6982.68 0.48175 1.53525 0.117525 0.374532 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 4.670232 25.618841 112.287137 164.756199 107.617 139.137 TAM_with_aldehyde_dia_084_06-net TAM aldehyde 2 84 dia 6 close-packed 21.17932 16.98608 20.26798 0.313792 1142.26 3640.19 0.629825 2.00714 0.09495 0.302589 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 5.042104 24.757057 95.484351 141.407391 90.4422 116.65 TAM_with_aldehyde_dia_084_07-net_max-sym TAM aldehyde 2 84 dia 7 max-symmetry 15.62429 15.41552 15.62429 0.36609 1963.82 5364.3 0.437025 1.19376 0.105975 0.289478 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 4.581899 25.547844 110.917346 160.036503 106.335 134.489 TAM_with_aldehyde_dia_084_07-net TAM aldehyde 2 84 dia 7 close-packed 19.42244 16.98608 18.78410 0.36609 1279.45 3494.91 0.5747 1.56983 0.10395 0.283946 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 5.987795 28.590276 106.080875 153.917225 100.093 125.327 TAM_with_aldehyde_dia_084_08-net_max-sym TAM aldehyde 2 84 dia 8 max-symmetry 16.05066 15.07445 16.04287 0.418389 1760.7 4208.29 0.411675 0.983953 0.098675 0.235845 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 4.555710 25.163303 107.911615 154.999434 103.356 129.836 TAM_with_aldehyde_dia_084_08-net TAM aldehyde 2 84 dia 8 close-packed 19.16807 16.98608 17.98565 0.418389 1415.2 3382.5 0.51915 1.24083 0.1104 0.263869 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 6.913009 32.680103 118.233558 167.109395 111.321 134.429 TAM_with_aldehyde_dia_084_09-net_max-sym TAM aldehyde 2 84 dia 9 max-symmetry 15.51617 15.24979 15.51617 0.470687 1661.99 3530.99 0.3913 0.831337 0.096325 0.204647 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 5.154545 27.723523 108.854353 151.563031 103.7 123.84 TAM_with_aldehyde_dia_084_09-net TAM aldehyde 2 84 dia 9 close-packed 18.17405 16.98365 17.77306 0.470687 1510.99 3210.18 0.466175 0.990413 0.100275 0.213039 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 8.174692 38.148189 130.413184 176.572329 122.238 138.424 TAM_with_aldehyde_dia_084_10-net TAM aldehyde 2 84 dia 10 close-packed 17.52663 16.98365 17.52663 0.522986 1389.56 2656.97 0.44185 0.84486 0.09555 0.182701 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 9.832962 43.467043 135.272778 178.290291 125.44 134.823 TAM_with_aldehyde_dia_084 TAM aldehyde 2 84 dia 1 none 42.08563 34.41346 42.01272 0.0522986 443.539 8480.89 0.9112 17.423 0.046475 0.888647 COc1cc(C=O)ccc1OCCOc1ccc(cc1OC)C=O 1.239246 7.027487 43.291115 79.726840 42.0519 72.6994 TAM_with_aldehyde_dia_085_02-net_max-sym TAM aldehyde 2 85 dia 2 max-symmetry 17.14747 12.42010 16.02107 0.235411 1693.1 7192.11 0.622575 2.64463 0.14965 0.635698 COc1cc(C=O)ccc1OCCCOc1ccc(cc1OC)C=O 2.687825 15.025274 85.715905 143.755175 83.0281 128.73 TAM_with_aldehyde_dia_085_02-net TAM aldehyde 2 85 dia 2 close-packed 24.74846 18.85856 22.22204 0.235411 1218.42 5175.74 0.6662 2.82995 0.096675 0.410666 COc1cc(C=O)ccc1OCCCOc1ccc(cc1OC)C=O 2.731958 14.625562 73.966723 120.576186 71.2348 105.951 TAM_with_aldehyde_dia_085 TAM aldehyde 2 85 dia 1 none 27.60079 22.55836 27.60079 0.117705 894.959 7603.39 0.80755 6.86078 0.0842 0.715346 COc1cc(C=O)ccc1OCCCOc1ccc(cc1OC)C=O 1.729644 9.586602 56.028128 99.085037 54.2985 89.4984 TAM_with_aldehyde_dia_086_02-net_max-sym TAM aldehyde 2 86 dia 2 max-symmetry 13.64763 11.16763 13.49011 0.238807 1833.65 7678.35 0.61135 2.56001 0.166575 0.697529 O=Cc1ccc(c(c1)C=O)O 2.808025 15.740427 95.778662 160.190594 92.9706 144.45 TAM_with_aldehyde_dia_086_02-net TAM aldehyde 2 86 dia 2 close-packed 20.95602 16.63370 20.80781 0.238807 1351.53 5659.48 0.6553 2.74405 0.11275 0.472138 O=Cc1ccc(c(c1)C=O)O 3.413361 17.712001 86.116129 137.236507 82.7028 119.525 TAM_with_aldehyde_dia_086_03-net_max-sym TAM aldehyde 2 86 dia 3 max-symmetry 11.95149 10.78048 11.81258 0.358211 2250.8 6283.44 0.4526 1.2635 0.156825 0.4378 O=Cc1ccc(c(c1)C=O)O 5.047414 27.765141 136.726856 193.695212 131.679 165.93 TAM_with_aldehyde_dia_086_03-net TAM aldehyde 2 86 dia 3 close-packed 16.17797 11.70315 15.98000 0.358211 1732.09 4835.38 0.509125 1.4213 0.1293 0.36096 O=Cc1ccc(c(c1)C=O)O 5.627765 28.094851 115.618159 168.229741 109.99 140.135 TAM_with_aldehyde_dia_086_04-net TAM aldehyde 2 86 dia 4 close-packed 12.27492 9.80354 12.27492 0.477615 2055.84 4304.38 0.366625 0.767616 0.122025 0.255488 O=Cc1ccc(c(c1)C=O)O 8.337353 41.551894 150.410993 194.755225 142.074 153.203 TAM_with_aldehyde_dia_086_05-net TAM aldehyde 2 86 dia 5 close-packed 10.90317 9.74606 10.85441 0.597019 1940.58 3250.45 0.26235 0.439434 0.0887 0.148572 O=Cc1ccc(c(c1)C=O)O 12.201990 59.642242 163.919143 193.253536 151.717 133.611 TAM_with_aldehyde_dia_086 TAM aldehyde 2 86 dia 1 none 24.57644 20.29095 24.48969 0.119404 947.158 7932.4 0.80375 6.73136 0.09475 0.793526 O=Cc1ccc(c(c1)C=O)O 1.755322 9.970109 59.041535 105.304816 57.2862 95.3347 TAM_with_aldehyde_dia_087_02-net TAM aldehyde 2 87 dia 2 close-packed 14.19948 8.99689 14.14681 0.41356 2070.04 5005.4 0.3964 0.958506 0.1215 0.29379 O=CC(c1cccc(c1)OC)C=O 7.057070 30.739863 117.687733 165.325336 110.631 134.585 TAM_with_aldehyde_dia_087 TAM aldehyde 2 87 dia 1 none 17.65641 12.28356 17.63007 0.20678 1613.11 7801.08 0.653125 3.15855 0.149 0.720572 O=CC(c1cccc(c1)OC)C=O 2.878319 15.311712 81.410736 135.633858 78.5324 120.322 TAM_with_aldehyde_dia_088_02-net_max-sym TAM aldehyde 2 88 dia 2 max-symmetry 12.18563 9.77503 11.68615 0.326169 2347.83 7198.22 0.479275 1.46941 0.167275 0.512848 O=Cc1ccccc1c1ccccc1C=O 4.364246 23.840931 125.005062 184.641501 120.641 160.801 TAM_with_aldehyde_dia_088_02-net TAM aldehyde 2 88 dia 2 close-packed 16.29577 12.75497 15.72054 0.326169 1642.94 5037.09 0.53205 1.63121 0.125175 0.383773 O=Cc1ccccc1c1ccccc1C=O 4.526484 22.624399 99.302093 150.037215 94.7756 127.413 TAM_with_aldehyde_dia_088_03-net_max-sym TAM aldehyde 2 88 dia 3 max-symmetry 10.33617 9.35050 10.33617 0.489253 2718.12 5555.64 0.26255 0.536634 0.07935 0.162186 O=Cc1ccccc1c1ccccc1C=O 11.525968 53.685503 162.294943 198.188607 150.769 144.503 TAM_with_aldehyde_dia_088_03-net TAM aldehyde 2 88 dia 3 close-packed 12.14722 9.95719 11.83017 0.489253 2049.85 4189.74 0.3289 0.672249 0.111925 0.228767 O=Cc1ccccc1c1ccccc1C=O 7.893789 37.609533 134.991921 176.127734 127.098 138.518 TAM_with_aldehyde_dia_088 TAM aldehyde 2 88 dia 1 none 23.41926 17.98525 23.38688 0.163084 1207.94 7406.85 0.736125 4.51376 0.115475 0.708069 O=Cc1ccccc1c1ccccc1C=O 2.286205 12.525514 68.885869 117.241968 66.5997 104.716 TAM_with_aldehyde_dia_089_02-net_max-sym TAM aldehyde 2 89 dia 2 max-symmetry 14.58809 11.65149 13.37344 0.222794 1663.96 7468.63 0.65 2.9175 0.154 0.691222 O=Cc1ccc2c(n1)c1nc(C=O)ccc1cc2 2.602273 14.565409 87.958813 150.591522 85.3565 136.026 TAM_with_aldehyde_dia_089_02-net TAM aldehyde 2 89 dia 2 close-packed 25.34536 20.18865 25.34536 0.222794 1159.98 5206.51 0.686475 3.08121 0.09185 0.412265 O=Cc1ccc2c(n1)c1nc(C=O)ccc1cc2 2.954856 15.358577 75.082788 121.968468 72.1279 106.61 TAM_with_aldehyde_dia_089_03-net_max-sym TAM aldehyde 2 89 dia 3 max-symmetry 13.16717 11.69883 12.48154 0.334191 2353.83 7043.37 0.4786 1.43212 0.141725 0.424084 O=Cc1ccc2c(n1)c1nc(C=O)ccc1cc2 4.603079 25.831720 133.472542 193.641144 128.869 167.809 TAM_with_aldehyde_dia_089_03-net TAM aldehyde 2 89 dia 3 close-packed 20.28953 15.14394 20.28953 0.334191 1486.99 4449.51 0.543925 1.62759 0.09995 0.299081 O=Cc1ccc2c(n1)c1nc(C=O)ccc1cc2 4.829982 22.538178 92.869683 141.131919 88.0397 118.594 TAM_with_aldehyde_dia_089_04-net_max-sym TAM aldehyde 2 89 dia 4 max-symmetry 13.03471 11.20236 12.83000 0.445588 2126.01 4771.25 0.362375 0.813252 0.105375 0.236486 O=Cc1ccc2c(n1)c1nc(C=O)ccc1cc2 7.233655 38.898264 151.604579 196.757468 144.371 157.859 TAM_with_aldehyde_dia_089_04-net TAM aldehyde 2 89 dia 4 close-packed 13.82507 11.03114 13.72873 0.445588 1808.32 4058.29 0.4059 0.910932 0.10585 0.237552 O=Cc1ccc2c(n1)c1nc(C=O)ccc1cc2 6.811176 30.568148 113.683682 161.514560 106.873 130.946 TAM_with_aldehyde_dia_089_05-net TAM aldehyde 2 89 dia 5 close-packed 11.53342 9.18809 11.06986 0.556984 2118.83 3804.12 0.26965 0.484125 0.0916 0.164457 O=Cc1ccc2c(n1)c1nc(C=O)ccc1cc2 9.375779 42.712869 137.288492 173.653709 127.913 130.941 TAM_with_aldehyde_dia_089 TAM aldehyde 2 89 dia 1 none 28.82660 23.77176 28.58579 0.111397 833.087 7478.55 0.82395 7.39653 0.078975 0.708952 O=Cc1ccc2c(n1)c1nc(C=O)ccc1cc2 1.718115 9.563769 57.181133 101.382242 55.463 91.8185 TAM_with_aldehyde_dia_090 TAM aldehyde 2 90 dia 1 none 18.81983 13.16248 18.44219 0.220156 1621.09 7363.37 0.63995 2.90681 0.13925 0.632507 O=Cc1cc2cc3ccccc3cc2cc1C=O 2.875595 16.069766 89.341448 146.121300 86.4659 130.052 TAM_with_aldehyde_dia_091_02-net_max-sym TAM aldehyde 2 91 dia 2 max-symmetry 10.82890 6.87376 10.82890 0.457615 2503.76 5471.32 0.323025 0.705888 0.108 0.236006 O=CC1=C/C(=C/N(C)C)/C=C1C=O 7.863329 41.055236 152.823061 193.699690 144.96 152.644 TAM_with_aldehyde_dia_091_02-net TAM aldehyde 2 91 dia 2 close-packed 13.39123 9.65184 13.19145 0.457615 1849.18 4040.92 0.38605 0.843613 0.118475 0.258897 O=CC1=C/C(=C/N(C)C)/C=C1C=O 5.632211 28.346496 123.134304 170.229679 117.502 141.883 TAM_with_aldehyde_dia_091_03-net TAM aldehyde 2 91 dia 3 close-packed 9.13249 7.92223 9.13249 0.686423 1749.21 2548.29 0.140775 0.205085 0.0395 0.0575447 O=CC1=C/C(=C/N(C)C)/C=C1C=O 13.313532 55.943867 131.091881 150.879208 117.778 94.9353 TAM_with_aldehyde_dia_091 TAM aldehyde 2 91 dia 1 none 18.29764 15.31042 18.23704 0.228808 1358.85 5938.85 0.655975 2.86693 0.11805 0.515936 O=CC1=C/C(=C/N(C)C)/C=C1C=O 2.544122 14.438128 80.580161 135.863448 78.036 121.425 TAM_with_aldehyde_dia_092_02-net_max-sym TAM aldehyde 2 92 dia 2 max-symmetry 17.05081 15.85624 16.95691 0.18666 1480.75 7932.88 0.685225 3.67097 0.137325 0.735695 O=Cc1ccccc1OCCCCOc1ccccc1C=O 2.170652 12.221784 72.895974 127.507654 70.7253 115.286 TAM_with_aldehyde_dia_092_02-net TAM aldehyde 2 92 dia 2 close-packed 24.98872 20.19661 24.98872 0.18666 1244.83 6668.98 0.6991 3.74531 0.09555 0.511893 O=Cc1ccccc1OCCCCOc1ccccc1C=O 2.804657 14.976515 74.168872 120.567214 71.3642 105.591 TAM_with_aldehyde_dia_092_03-net_max-sym TAM aldehyde 2 92 dia 3 max-symmetry 16.38598 15.64153 16.38598 0.27999 2023.68 7227.67 0.540275 1.92962 0.15445 0.551626 O=Cc1ccccc1OCCCCOc1ccccc1C=O 3.421006 19.219682 104.125080 163.795426 100.704 144.576 TAM_with_aldehyde_dia_092_03-net TAM aldehyde 2 92 dia 3 close-packed 18.97778 14.08541 18.62011 0.27999 1747.3 6240.59 0.555125 1.98266 0.117775 0.420639 O=Cc1ccccc1OCCCCOc1ccccc1C=O 4.172896 22.128172 98.995286 149.798832 94.8224 127.671 TAM_with_aldehyde_dia_092_04-net TAM aldehyde 2 92 dia 4 close-packed 14.20412 11.15347 13.44999 0.373321 2244.66 6012.68 0.414825 1.11118 0.1271 0.340458 O=Cc1ccccc1OCCCCOc1ccccc1C=O 5.648680 30.447435 128.880596 180.203840 123.232 149.756 TAM_with_aldehyde_dia_092 TAM aldehyde 2 92 dia 1 none 30.70493 25.05418 30.70493 0.0933301 740.731 7936.68 0.841375 9.01504 0.07165 0.767705 O=Cc1ccccc1OCCCCOc1ccccc1C=O 1.523660 8.428692 51.153103 92.018473 49.6294 83.5898 TAM_with_aldehyde_dia_093_02-net_max-sym TAM aldehyde 2 93 dia 2 max-symmetry 13.79999 12.52905 13.79999 0.277219 1947.51 7025.17 0.5533 1.9959 0.153025 0.552001 O=Cc1ccccc1OCCOc1ccccc1C=O 3.260660 18.175568 101.613437 162.279303 98.3528 144.104 TAM_with_aldehyde_dia_093_02-net TAM aldehyde 2 93 dia 2 close-packed 17.40068 13.69751 17.40068 0.277219 1681.27 6064.79 0.58075 2.09492 0.127525 0.460016 O=Cc1ccccc1OCCOc1ccccc1C=O 3.923080 20.398960 95.894383 148.522930 91.9713 128.124 TAM_with_aldehyde_dia_093_03-net_max-sym TAM aldehyde 2 93 dia 3 max-symmetry 13.44145 12.73415 13.44145 0.415828 2439.13 5865.72 0.359425 0.86436 0.126875 0.305114 O=Cc1ccccc1OCCOc1ccccc1C=O 6.820928 35.646650 138.965969 185.347714 132.145 149.701 TAM_with_aldehyde_dia_093_03-net TAM aldehyde 2 93 dia 3 close-packed 13.50528 8.36763 13.23809 0.415828 2288.51 5503.51 0.39415 0.947868 0.131225 0.315575 O=Cc1ccccc1OCCOc1ccccc1C=O 6.351911 33.039661 137.841673 188.059500 131.49 155.02 TAM_with_aldehyde_dia_093 TAM aldehyde 2 93 dia 1 none 25.76782 21.29188 24.81773 0.138609 1013.38 7311.05 0.774825 5.58999 0.0928 0.669508 O=Cc1ccccc1OCCOc1ccccc1C=O 1.921808 10.662236 61.575178 107.370560 59.6534 96.7083 TAM_with_aldehyde_dia_094_02-net_max-sym TAM aldehyde 2 94 dia 2 max-symmetry 18.27005 15.55735 18.26363 0.126294 1090.98 8638.4 0.7814 6.18714 0.113775 0.900872 O=Cc1cccc(n1)CCc1cccc(n1)C=O 1.714377 9.730764 59.653135 108.069415 57.9388 98.3387 TAM_with_aldehyde_dia_094_02-net TAM aldehyde 2 94 dia 2 close-packed 33.14243 25.25786 33.10151 0.126294 738.977 5851.23 0.811675 6.42685 0.067875 0.537435 O=Cc1cccc(n1)CCc1cccc(n1)C=O 1.720132 9.643061 55.337091 96.696061 53.617 87.053 TAM_with_aldehyde_dia_094_03-net_max-sym TAM aldehyde 2 94 dia 3 max-symmetry 16.80726 15.69851 16.46434 0.189441 1639.59 8654.85 0.6735 3.55519 0.1717 0.906349 O=Cc1cccc(n1)CCc1cccc(n1)C=O 2.231546 12.758373 78.714643 138.586702 76.4831 125.828 TAM_with_aldehyde_dia_094_03-net TAM aldehyde 2 94 dia 3 close-packed 28.03576 21.02353 27.67415 0.189441 922.603 4870.12 0.7346 3.87772 0.079325 0.418731 O=Cc1cccc(n1)CCc1cccc(n1)C=O 2.240842 12.137896 63.848949 106.854728 61.6081 94.7168 TAM_with_aldehyde_dia_094_04-net_max-sym TAM aldehyde 2 94 dia 4 max-symmetry 16.53610 14.64375 16.53610 0.252589 2057.44 8145.44 0.564875 2.23634 0.147525 0.584052 O=Cc1cccc(n1)CCc1cccc(n1)C=O 3.232076 18.544801 102.962696 163.073827 99.7306 144.529 TAM_with_aldehyde_dia_094_04-net TAM aldehyde 2 94 dia 4 close-packed 22.79120 17.82830 22.79120 0.252589 1102.71 4365.65 0.65865 2.6076 0.090575 0.358587 O=Cc1cccc(n1)CCc1cccc(n1)C=O 2.756983 14.770423 72.521251 116.936151 69.7643 102.166 TAM_with_aldehyde_dia_094_05-net_max-sym TAM aldehyde 2 94 dia 5 max-symmetry 15.70560 15.14501 15.64901 0.315736 2226.96 7053.24 0.48615 1.53974 0.114725 0.363358 O=Cc1cccc(n1)CCc1cccc(n1)C=O 5.055262 28.701786 132.196165 189.290536 127.141 160.589 TAM_with_aldehyde_dia_094_05-net TAM aldehyde 2 94 dia 5 close-packed 18.36745 15.73787 18.36745 0.315736 1287.53 4077.88 0.582325 1.84434 0.1024 0.324322 O=Cc1cccc(n1)CCc1cccc(n1)C=O 3.313318 17.483546 81.215711 127.534340 77.9024 110.051 TAM_with_aldehyde_dia_094_06-net TAM aldehyde 2 94 dia 6 close-packed 15.94126 13.87863 15.77788 0.378883 1470.2 3880.35 0.506475 1.33676 0.1128 0.297717 O=Cc1cccc(n1)CCc1cccc(n1)C=O 3.845787 20.204410 90.943814 139.276312 87.098 119.072 TAM_with_aldehyde_dia_094_07-net TAM aldehyde 2 94 dia 7 close-packed 15.44279 12.23869 15.20471 0.44203 1627.68 3682.29 0.429725 0.972162 0.110325 0.249587 O=Cc1cccc(n1)CCc1cccc(n1)C=O 4.534356 23.928959 103.135091 149.536540 98.6007 125.608 TAM_with_aldehyde_dia_094_08-net TAM aldehyde 2 94 dia 8 close-packed 14.78103 12.23869 14.68398 0.505177 1597.97 3163.19 0.36855 0.729546 0.09665 0.191319 O=Cc1cccc(n1)CCc1cccc(n1)C=O 5.221026 27.247940 106.379988 147.697196 101.159 120.449 TAM_with_aldehyde_dia_094 TAM aldehyde 2 94 dia 1 none 35.42589 29.57407 35.31109 0.0631471 544.572 8623.87 0.8908 14.1067 0.056775 0.89909 O=Cc1cccc(n1)CCc1cccc(n1)C=O 1.316477 7.345289 45.737285 84.009983 44.4208 76.6647 TAM_with_aldehyde_dia_095_02-net_max-sym TAM aldehyde 2 95 dia 2 max-symmetry 13.33387 11.21386 13.33387 0.22248 1732.05 7785.18 0.626775 2.81722 0.171925 0.772765 O=Cc1c(C)c(C)c(c(c1C)C)C=O 2.615508 14.724316 88.729020 150.219042 86.1135 135.495 TAM_with_aldehyde_dia_095_02-net TAM aldehyde 2 95 dia 2 close-packed 25.43741 19.37048 25.41056 0.22248 1069.96 4809.22 0.695 3.12387 0.094775 0.425993 O=Cc1c(C)c(C)c(c(c1C)C)C=O 2.323956 12.640362 69.336271 115.431509 67.0123 102.791 TAM_with_aldehyde_dia_095_03-net_max-sym TAM aldehyde 2 95 dia 3 max-symmetry 10.64019 8.97507 10.30262 0.33372 2471.01 7404.43 0.44235 1.32551 0.155575 0.466184 O=Cc1c(C)c(C)c(c(c1C)C)C=O 4.976312 27.699996 132.197502 185.357712 127.221 157.658 TAM_with_aldehyde_dia_095_03-net TAM aldehyde 2 95 dia 3 close-packed 21.37577 15.87597 21.37577 0.33372 1239.47 3714.1 0.575575 1.72472 0.09815 0.294109 O=Cc1c(C)c(C)c(c(c1C)C)C=O 2.874309 15.467981 78.260278 124.419789 75.386 108.952 TAM_with_aldehyde_dia_095_04-net_max-sym TAM aldehyde 2 95 dia 4 max-symmetry 10.09218 8.14438 9.81427 0.44496 2479.13 5571.57 0.288675 0.648766 0.094925 0.213334 O=Cc1c(C)c(C)c(c(c1C)C)C=O 7.882107 39.951189 139.294099 179.524611 131.412 139.573 TAM_with_aldehyde_dia_095_04-net TAM aldehyde 2 95 dia 4 close-packed 16.82783 13.69118 16.15341 0.44496 1418.77 3188.53 0.455675 1.02408 0.101175 0.22738 O=Cc1c(C)c(C)c(c(c1C)C)C=O 3.548322 18.844001 88.637968 133.878402 85.0896 115.034 TAM_with_aldehyde_dia_095_05-net_max-sym TAM aldehyde 2 95 dia 5 max-symmetry 9.12890 8.35920 9.12890 0.556201 1878.49 3377.36 0.208675 0.375179 0.066175 0.118977 O=Cc1c(C)c(C)c(c(c1C)C)C=O 9.044121 42.870945 124.287472 151.789323 115.243 108.918 TAM_with_aldehyde_dia_095_05-net TAM aldehyde 2 95 dia 5 close-packed 12.25680 9.90628 12.05496 0.556201 1593.17 2864.38 0.3408 0.612729 0.101775 0.182983 O=Cc1c(C)c(C)c(c(c1C)C)C=O 4.406477 23.359194 101.472953 142.694619 97.0665 119.335 TAM_with_aldehyde_dia_095_06-net_max-sym TAM aldehyde 2 95 dia 6 max-symmetry 9.16153 8.03485 9.16153 0.667441 1600.27 2397.63 0.171225 0.25654 0.054775 0.0820672 O=Cc1c(C)c(C)c(c(c1C)C)C=O 9.441505 39.374106 104.803653 127.918934 95.3621 88.5448 TAM_with_aldehyde_dia_095_06-net TAM aldehyde 2 95 dia 6 close-packed 9.61029 7.48256 9.58334 0.667441 1731.96 2594.93 0.2271 0.340255 0.077 0.115366 O=Cc1c(C)c(C)c(c(c1C)C)C=O 6.042852 31.596592 112.911868 142.106781 106.869 110.51 TAM_with_aldehyde_dia_095_07-net_max-sym TAM aldehyde 2 95 dia 7 max-symmetry 8.73560 8.21754 8.56830 0.778681 1448.65 1860.39 0.1491 0.191478 0.046175 0.059299 O=Cc1c(C)c(C)c(c(c1C)C)C=O 12.757112 49.769452 108.905438 126.794689 96.1483 77.0252 TAM_with_aldehyde_dia_095_07-net TAM aldehyde 2 95 dia 7 close-packed 9.00417 6.97045 8.72495 0.778681 1514.67 1945.18 0.129725 0.166596 0.0354 0.0454615 O=Cc1c(C)c(C)c(c(c1C)C)C=O 7.929633 36.410662 99.257049 119.254442 91.3274 82.8438 TAM_with_aldehyde_dia_095 TAM aldehyde 2 95 dia 1 none 27.44682 22.52894 27.32980 0.11124 864.508 7771.55 0.812675 7.30559 0.08765 0.787935 O=Cc1c(C)c(C)c(c(c1C)C)C=O 1.709180 9.606989 56.992475 101.034626 55.2833 91.4276 TAM_with_aldehyde_dia_096_02-net_max-sym TAM aldehyde 2 96 dia 2 max-symmetry 15.60528 12.27174 15.60528 0.24114 1643.78 6816.7 0.639425 2.65167 0.148625 0.616342 CCOC(=O)c1c2CCC(=C(c2sc1n1cccc1C=O)Cl)C=O 2.637990 14.853746 86.348999 145.852407 83.711 130.999 TAM_with_aldehyde_dia_096_02-net TAM aldehyde 2 96 dia 2 close-packed 24.71027 19.18876 24.68743 0.24114 1122.1 4653.29 0.685175 2.84139 0.09405 0.390022 CCOC(=O)c1c2CCC(=C(c2sc1n1cccc1C=O)Cl)C=O 3.021945 16.060997 78.360576 124.704576 75.3386 108.644 TAM_with_aldehyde_dia_096_03-net_max-sym TAM aldehyde 2 96 dia 3 max-symmetry 12.67028 9.82166 12.02215 0.361711 2387.72 6601.18 0.46245 1.27851 0.171325 0.473652 CCOC(=O)c1c2CCC(=C(c2sc1n1cccc1C=O)Cl)C=O 4.568085 25.899032 130.589974 187.306740 126.022 161.408 TAM_with_aldehyde_dia_096_03-net TAM aldehyde 2 96 dia 3 close-packed 18.21900 14.97536 18.21900 0.361711 1424.04 3936.95 0.5513 1.52415 0.109575 0.302936 CCOC(=O)c1c2CCC(=C(c2sc1n1cccc1C=O)Cl)C=O 4.789073 24.254065 100.508319 148.633409 95.7192 124.379 TAM_with_aldehyde_dia_096_04-net_max-sym TAM aldehyde 2 96 dia 4 max-symmetry 10.97663 9.84233 10.36337 0.482281 2659.51 5514.44 0.3058 0.63407 0.100275 0.207918 CCOC(=O)c1c2CCC(=C(c2sc1n1cccc1C=O)Cl)C=O 9.163543 46.871547 154.622959 195.972720 145.459 149.101 TAM_with_aldehyde_dia_096_04-net TAM aldehyde 2 96 dia 4 close-packed 15.97454 14.37881 15.97454 0.482281 1724.7 3576.14 0.41955 0.869929 0.12305 0.255142 CCOC(=O)c1c2CCC(=C(c2sc1n1cccc1C=O)Cl)C=O 6.648776 33.650330 126.614745 173.075021 119.966 139.425 TAM_with_aldehyde_dia_096_05-net TAM aldehyde 2 96 dia 5 close-packed 15.69991 14.37881 15.69991 0.602851 1744.11 2893.1 0.3005 0.498465 0.0895 0.148461 CCOC(=O)c1c2CCC(=C(c2sc1n1cccc1C=O)Cl)C=O 9.692833 47.014845 144.748043 179.052288 135.055 132.037 TAM_with_aldehyde_dia_096 TAM aldehyde 2 96 dia 1 none 29.36552 25.36429 29.36552 0.12057 822.671 6823.17 0.8194 6.79604 0.077575 0.643401 CCOC(=O)c1c2CCC(=C(c2sc1n1cccc1C=O)Cl)C=O 1.743524 9.641301 56.793563 99.869657 55.05 90.2284 TAM_with_aldehyde_dia_097_02-net TAM aldehyde 2 97 dia 2 close-packed 15.71886 11.52701 15.25464 0.290122 1915.35 6601.85 0.5614 1.93504 0.1515 0.522193 COC(=O)c1cc(C=O)c(c(c1)C=O)O 3.837398 21.102725 110.952101 171.126984 107.115 150.024 TAM_with_aldehyde_dia_097 TAM aldehyde 2 97 dia 1 none 22.45525 18.05555 22.45525 0.145061 1145.68 7897.92 0.764325 5.26898 0.111075 0.765711 COC(=O)c1cc(C=O)c(c(c1)C=O)O 2.028629 11.343942 66.193427 115.035212 64.1648 103.691 TAM_with_aldehyde_dia_098_02-net_max-sym TAM aldehyde 2 98 dia 2 max-symmetry 10.87629 8.28865 10.87345 0.331545 2341.64 7062.81 0.489475 1.47635 0.183975 0.554903 O=CC([N+](=O)[O-])C=O 3.710476 20.878500 121.096632 183.354047 117.386 162.476 TAM_with_aldehyde_dia_098_02-net TAM aldehyde 2 98 dia 2 close-packed 16.81662 13.44426 16.09984 0.331545 1596.82 4816.31 0.557375 1.68115 0.122075 0.368201 O=CC([N+](=O)[O-])C=O 3.536054 19.067466 96.031760 149.819913 92.4957 130.752 TAM_with_aldehyde_dia_098_03-net_max-sym TAM aldehyde 2 98 dia 3 max-symmetry 9.23823 7.35824 8.60881 0.497317 2621.31 5270.91 0.283625 0.57031 0.0914 0.183786 O=CC([N+](=O)[O-])C=O 8.213969 42.617620 151.486939 189.251401 143.273 146.634 TAM_with_aldehyde_dia_098_03-net TAM aldehyde 2 98 dia 3 close-packed 12.31786 8.90619 12.31786 0.497317 1962.1 3945.37 0.378875 0.761838 0.12015 0.241596 O=CC([N+](=O)[O-])C=O 6.240653 31.918440 129.539775 176.443323 123.299 144.525 TAM_with_aldehyde_dia_098_04-net TAM aldehyde 2 98 dia 4 close-packed 9.16443 7.33429 8.37368 0.663089 2121.78 3199.84 0.209375 0.315757 0.0643 0.0969704 O=CC([N+](=O)[O-])C=O 11.077197 54.493557 150.669942 177.245237 139.593 122.752 TAM_with_aldehyde_dia_098 TAM aldehyde 2 98 dia 1 none 20.75966 16.50116 20.39047 0.165772 1213.94 7322.91 0.740275 4.46561 0.1126 0.679245 O=CC([N+](=O)[O-])C=O 1.971827 11.381930 65.288888 115.273058 63.3171 103.891 TAM_with_aldehyde_dia_099_02-net_max-sym TAM aldehyde 2 99 dia 2 max-symmetry 14.77597 11.88448 14.48367 0.272407 1922.76 7058.4 0.568025 2.08521 0.15455 0.567349 O=Cc1ccc2c(c1)c(C=O)c[nH]2 3.399362 19.009151 107.961272 171.175540 104.562 152.166 TAM_with_aldehyde_dia_099_02-net TAM aldehyde 2 99 dia 2 close-packed 18.45300 12.58304 17.71577 0.272407 1809.57 6642.89 0.575025 2.1109 0.130625 0.479521 O=Cc1ccc2c(c1)c(C=O)c[nH]2 4.108276 21.709838 103.139800 158.354417 99.0315 136.645 TAM_with_aldehyde_dia_099_03-net TAM aldehyde 2 99 dia 3 close-packed 12.58080 7.60063 12.57173 0.408611 2501.5 6121.97 0.3786 0.926554 0.125925 0.308178 O=Cc1ccc2c(c1)c(C=O)c[nH]2 7.263071 38.118167 150.698465 198.411215 143.435 160.293 TAM_with_aldehyde_dia_099 TAM aldehyde 2 99 dia 1 none 23.27585 17.60892 23.21647 0.136204 1051.15 7717.48 0.77495 5.68964 0.09995 0.733828 O=Cc1ccc2c(c1)c(C=O)c[nH]2 1.899846 10.720456 62.982118 111.331943 61.0823 100.611 TAM_with_aldehyde_dia_100 TAM aldehyde 2 100 dia 1 none 17.83622 14.40454 17.68069 0.238318 1676.58 7035.05 0.61535 2.58206 0.1424 0.597522 O=Cc1c(C)n(c(c1C=O)C)c1ccccc1 2.811749 15.902823 85.573151 140.717266 82.7614 124.814 TAM_with_aldehyde_dia_101 TAM aldehyde 2 101 dia 1 none 16.71701 14.37921 16.17289 0.239869 1759.55 7335.49 0.60395 2.51784 0.1462 0.6095 O=Cc1c(C=O)c(n(c1C)c1ccc(cc1)C)C 2.871227 15.968998 86.086709 140.521459 83.2155 124.552 TAM_with_aldehyde_dia_102_02-net_max-sym TAM aldehyde 2 102 dia 2 max-symmetry 13.58138 11.12883 13.28533 0.262064 1919.96 7326.29 0.585225 2.23314 0.163925 0.625514 O=Cc1cc(OC)c(c(c1)C=O)O 3.132275 17.658123 104.271777 168.575674 101.14 150.918 TAM_with_aldehyde_dia_102_02-net TAM aldehyde 2 102 dia 2 close-packed 19.17483 13.68809 18.77159 0.262064 1596.05 6090.28 0.61155 2.33359 0.12535 0.478318 O=Cc1cc(OC)c(c(c1)C=O)O 3.660643 19.417728 95.750279 149.649442 92.0896 130.232 TAM_with_aldehyde_dia_102_03-net_max-sym TAM aldehyde 2 102 dia 3 max-symmetry 11.87460 10.45796 11.50988 0.393096 2311.62 5880.55 0.413125 1.05095 0.14575 0.370774 O=Cc1cc(OC)c(c(c1)C=O)O 5.672568 31.098739 142.537728 194.811188 136.865 163.712 TAM_with_aldehyde_dia_102_03-net TAM aldehyde 2 102 dia 3 close-packed 13.69823 10.68512 13.68760 0.393096 2096.01 5332.06 0.44305 1.12708 0.1319 0.335541 O=Cc1cc(OC)c(c(c1)C=O)O 5.952967 31.485548 135.305263 187.761061 129.352 156.276 TAM_with_aldehyde_dia_102_04-net_max-sym TAM aldehyde 2 102 dia 4 max-symmetry 11.58404 9.88704 11.43738 0.524129 2273.48 4337.63 0.300825 0.573953 0.09595 0.183066 O=Cc1cc(OC)c(c(c1)C=O)O 9.418933 49.426148 163.056038 199.604316 153.637 150.178 TAM_with_aldehyde_dia_102_04-net TAM aldehyde 2 102 dia 4 close-packed 11.62014 9.88383 11.43545 0.524129 2270.25 4331.47 0.30275 0.577625 0.095375 0.181969 O=Cc1cc(OC)c(c(c1)C=O)O 9.404054 49.477005 162.889275 199.473454 153.485 149.996 TAM_with_aldehyde_dia_102 TAM aldehyde 2 102 dia 1 none 23.19541 19.15300 23.19541 0.131032 1022.43 7802.89 0.78595 5.99815 0.099725 0.761073 O=Cc1cc(OC)c(c(c1)C=O)O 1.860830 10.484865 61.808826 109.252784 59.948 98.7679 TAM_with_aldehyde_dia_103_02-net_max-sym TAM aldehyde 2 103 dia 2 max-symmetry 23.32119 20.50923 23.32119 0.117755 1023.33 8690.33 0.796925 6.76766 0.10605 0.9006 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 1.700727 9.627600 58.110070 104.841893 56.4093 95.2143 TAM_with_aldehyde_dia_103_02-net TAM aldehyde 2 103 dia 2 close-packed 34.86279 28.21364 34.28170 0.117755 712.541 6051.05 0.821925 6.97997 0.065775 0.558576 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 1.746825 9.783146 54.943639 95.421062 53.1968 85.6379 TAM_with_aldehyde_dia_103_03-net_max-sym TAM aldehyde 2 103 dia 3 max-symmetry 22.31291 21.36597 22.29036 0.176632 1498.19 8481.99 0.695075 3.93515 0.14555 0.824028 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 2.214510 12.644993 74.981576 130.613601 72.7671 117.969 TAM_with_aldehyde_dia_103_03-net TAM aldehyde 2 103 dia 3 close-packed 31.76128 23.78843 30.36081 0.176632 901.555 5104.14 0.747675 4.23295 0.077575 0.439189 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 2.292204 12.565992 64.675065 107.093519 62.3829 94.5275 TAM_with_aldehyde_dia_103_04-net_max-sym TAM aldehyde 2 103 dia 4 max-symmetry 23.09202 20.50922 23.09202 0.23551 1906.99 8097.27 0.59725 2.53599 0.138975 0.590103 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 3.020987 17.284552 94.775082 153.493990 91.7541 136.209 TAM_with_aldehyde_dia_103_04-net TAM aldehyde 2 103 dia 4 close-packed 26.62805 19.74040 26.62805 0.23551 1094.13 4645.79 0.67135 2.85063 0.0902 0.382999 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 2.845131 15.528064 74.619472 118.673660 71.7743 103.146 TAM_with_aldehyde_dia_103_05-net_max-sym TAM aldehyde 2 103 dia 5 max-symmetry 21.34831 20.89789 21.34831 0.294387 1891.75 6426.06 0.5233 1.77759 0.12775 0.433952 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 3.681701 21.164981 105.925264 161.380503 102.244 140.216 TAM_with_aldehyde_dia_103_05-net TAM aldehyde 2 103 dia 5 close-packed 22.52708 17.61608 21.24289 0.294387 1283.99 4361.57 0.5971 2.02828 0.099225 0.337056 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 3.411017 18.611320 84.877509 130.556715 81.4665 111.945 TAM_with_aldehyde_dia_103_06-net_max-sym TAM aldehyde 2 103 dia 6 max-symmetry 21.20792 20.50923 21.20792 0.353265 1844.89 5222.41 0.474525 1.34326 0.115025 0.325606 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 4.632132 26.040062 116.879382 168.372832 112.247 142.333 TAM_with_aldehyde_dia_103_06-net TAM aldehyde 2 103 dia 6 close-packed 20.58489 14.24083 16.80542 0.353265 1475.35 4176.33 0.5254 1.48727 0.10835 0.306711 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 3.977783 21.816633 95.679564 143.045734 91.7018 121.229 TAM_with_aldehyde_dia_103_07-net TAM aldehyde 2 103 dia 7 close-packed 18.24457 14.14846 17.94687 0.412142 1660.19 4028.2 0.45005 1.09198 0.1153 0.279758 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 4.616781 25.362380 108.198338 155.944630 103.582 130.582 TAM_with_aldehyde_dia_103 TAM aldehyde 2 103 dia 1 none 37.72766 33.08273 37.49459 0.0588774 511.246 8683.23 0.8989 15.2673 0.054225 0.920981 O=Cc1ccc(s1)CCCCCCc1ccc(s1)C=O 1.300295 7.293044 44.948349 82.487625 43.6481 75.1946 TAM_with_aldehyde_dia_104_02-net TAM aldehyde 2 104 dia 2 close-packed 13.27816 8.68985 12.71426 0.368404 2253.56 6117.08 0.461375 1.25236 0.1525 0.413948 O=CC(n1ncc(c1)[N+](=O)[O-])C=O 4.895055 26.187697 125.401653 181.017983 120.507 154.83 TAM_with_aldehyde_dia_104 TAM aldehyde 2 104 dia 1 none 18.91684 14.94663 18.88830 0.184202 1409.29 7650.77 0.703425 3.81877 0.132725 0.720541 O=CC(n1ncc(c1)[N+](=O)[O-])C=O 2.257254 12.797480 71.138972 121.777885 68.8817 108.98 TAM_with_aldehyde_dia_105_02-net_max-sym TAM aldehyde 2 105 dia 2 max-symmetry 13.22213 11.24085 13.22211 0.213429 1642.73 7696.81 0.661 3.09704 0.15925 0.746149 O=Cc1scc(c1)C=O 2.423248 13.578533 85.361592 149.101025 82.9383 135.522 TAM_with_aldehyde_dia_105_02-net TAM aldehyde 2 105 dia 2 close-packed 24.26819 19.54322 24.26819 0.213429 1048.84 4914.23 0.721775 3.3818 0.0909 0.425902 O=Cc1scc(c1)C=O 2.639990 14.435093 77.751405 127.871181 75.1114 113.436 TAM_with_aldehyde_dia_105_03-net_max-sym TAM aldehyde 2 105 dia 3 max-symmetry 11.94114 10.05264 11.28325 0.320144 2434.76 7605.22 0.4921 1.53712 0.18715 0.584581 O=Cc1scc(c1)C=O 4.504358 25.160340 130.286847 189.738441 125.782 164.578 TAM_with_aldehyde_dia_105_03-net TAM aldehyde 2 105 dia 3 close-packed 20.12586 15.56920 19.62913 0.320144 1279.72 3997.33 0.61545 1.92242 0.103575 0.323526 O=Cc1scc(c1)C=O 4.292036 22.406429 99.707708 150.935678 95.4157 128.529 TAM_with_aldehyde_dia_105_04-net_max-sym TAM aldehyde 2 105 dia 4 max-symmetry 11.42276 9.03712 11.42273 0.426859 2692.58 6307.9 0.34155 0.800148 0.1174 0.275033 O=Cc1scc(c1)C=O 7.660298 40.713152 155.276968 200.362374 147.617 159.649 TAM_with_aldehyde_dia_105_04-net TAM aldehyde 2 105 dia 4 close-packed 15.18549 11.69761 15.17313 0.426859 1507.94 3532.65 0.509025 1.19249 0.114925 0.269234 O=Cc1scc(c1)C=O 6.385043 32.038885 122.701067 173.567192 116.316 141.528 TAM_with_aldehyde_dia_105_05-net_max-sym TAM aldehyde 2 105 dia 5 max-symmetry 10.19049 9.31308 10.14836 0.533573 2265.79 4246.45 0.2545 0.476973 0.08585 0.160896 O=Cc1scc(c1)C=O 7.654568 39.960271 144.444307 184.029422 136.79 144.069 TAM_with_aldehyde_dia_105_05-net TAM aldehyde 2 105 dia 5 close-packed 12.39138 11.33184 11.98908 0.533573 1736.7 3254.86 0.405575 0.760111 0.12435 0.233051 O=Cc1scc(c1)C=O 8.659671 43.376574 149.162839 193.975098 140.503 150.599 TAM_with_aldehyde_dia_105_06-net_max-sym TAM aldehyde 2 105 dia 6 max-symmetry 10.23682 8.90017 10.10599 0.640288 1817.78 2839 0.211375 0.330125 0.071475 0.111629 O=Cc1scc(c1)C=O 8.749298 41.647112 122.527935 149.333134 113.779 107.686 TAM_with_aldehyde_dia_105_06-net TAM aldehyde 2 105 dia 6 close-packed 12.06207 11.33184 11.71781 0.640288 1838.99 2872.13 0.303925 0.474669 0.096125 0.150128 O=Cc1scc(c1)C=O 12.030455 60.419842 169.456469 200.827491 157.426 140.408 TAM_with_aldehyde_dia_105 TAM aldehyde 2 105 dia 1 none 27.11129 22.83594 27.01129 0.106715 820.385 7687.65 0.82985 7.77635 0.079575 0.74568 O=Cc1scc(c1)C=O 1.621362 9.222175 55.453051 99.830794 53.8317 90.6086 TAM_with_aldehyde_dia_106_02-net TAM aldehyde 2 106 dia 2 close-packed 14.76027 10.07001 14.22848 0.477064 2125.91 4456.24 0.36735 0.770022 0.1139 0.238752 O=CC(c1nc2c(o1)ccc(c2)Cl)C=O 7.486405 35.047185 128.641239 174.335259 121.155 139.288 TAM_with_aldehyde_dia_106 TAM aldehyde 2 106 dia 1 none 17.96461 11.78388 17.96461 0.238532 1722.59 7221.62 0.629225 2.6379 0.151075 0.633353 O=CC(c1nc2c(o1)ccc(c2)Cl)C=O 2.962857 16.595459 90.300127 147.630580 87.3373 131.035 TAM_with_aldehyde_dia_107_02-net_max-sym TAM aldehyde 2 107 dia 2 max-symmetry 13.04033 11.44001 13.04033 0.198624 1578.29 7946.12 0.674125 3.39397 0.16095 0.810325 O=Cc1ccc(o1)C=O 2.241870 12.631785 79.241945 140.408094 77.0001 127.776 TAM_with_aldehyde_dia_107_02-net TAM aldehyde 2 107 dia 2 close-packed 24.75144 19.61516 24.75144 0.198624 1024.41 5157.55 0.72755 3.66295 0.0933 0.469731 O=Cc1ccc(o1)C=O 2.371299 13.006493 72.438186 121.155844 70.0669 108.149 TAM_with_aldehyde_dia_107_03-net_max-sym TAM aldehyde 2 107 dia 3 max-symmetry 12.38989 11.34592 12.05061 0.297936 2334.81 7836.6 0.514525 1.72696 0.166875 0.560103 O=Cc1ccc(o1)C=O 3.856424 21.689173 120.173257 183.257485 116.317 161.568 TAM_with_aldehyde_dia_107_03-net TAM aldehyde 2 107 dia 3 close-packed 20.03565 15.75287 18.64563 0.297936 1262.98 4239.08 0.620475 2.08258 0.106775 0.358382 O=Cc1ccc(o1)C=O 3.633261 19.348403 91.819511 141.970143 88.1863 122.622 TAM_with_aldehyde_dia_107_04-net_max-sym TAM aldehyde 2 107 dia 4 max-symmetry 12.15930 11.00529 12.14386 0.397248 2406.56 6058.09 0.375275 0.944686 0.115125 0.289806 O=Cc1ccc(o1)C=O 5.142889 28.675235 136.872360 189.458236 131.729 160.783 TAM_with_aldehyde_dia_107_04-net TAM aldehyde 2 107 dia 4 close-packed 14.79990 12.01886 14.79990 0.397248 1501.64 3780.11 0.514225 1.29447 0.1199 0.301826 O=Cc1ccc(o1)C=O 5.082986 26.744992 112.480727 163.319533 107.398 136.575 TAM_with_aldehyde_dia_107_05-net_max-sym TAM aldehyde 2 107 dia 5 max-symmetry 11.61218 11.27786 11.48687 0.49656 1912.2 3850.9 0.311025 0.626359 0.097225 0.195797 O=Cc1ccc(o1)C=O 5.703168 31.409852 131.447972 171.530523 125.745 140.121 TAM_with_aldehyde_dia_107_05-net TAM aldehyde 2 107 dia 5 close-packed 13.26391 10.73498 12.19682 0.49656 1735.63 3495.31 0.408475 0.822609 0.12685 0.255457 O=Cc1ccc(o1)C=O 6.772071 35.478854 137.125512 183.647030 130.353 148.168 TAM_with_aldehyde_dia_107_06-net_max-sym TAM aldehyde 2 107 dia 6 max-symmetry 11.65271 11.00970 11.55960 0.595872 1666.71 2797.08 0.286675 0.481101 0.0902 0.151375 O=Cc1ccc(o1)C=O 7.915569 42.449139 143.320129 176.406966 135.405 133.958 TAM_with_aldehyde_dia_107_06-net TAM aldehyde 2 107 dia 6 close-packed 12.61878 10.62808 12.15781 0.595872 1821.55 3056.95 0.306325 0.514078 0.0955 0.160269 O=Cc1ccc(o1)C=O 9.155170 48.328631 155.385155 189.276167 146.23 140.948 TAM_with_aldehyde_dia_107 TAM aldehyde 2 107 dia 1 none 27.82976 23.75558 27.82976 0.0993121 787.963 7934.21 0.83625 8.42043 0.079475 0.800255 O=Cc1ccc(o1)C=O 1.548650 8.826827 53.032578 96.460596 51.4839 87.6338 TAM_with_aldehyde_dia_108_02-net_max-sym TAM aldehyde 2 108 dia 2 max-symmetry 12.72726 10.80919 12.72726 0.246324 1849.69 7509.15 0.6012 2.44069 0.16845 0.683855 O=Cc1c(C)c(c2n1cccc2)C=O 3.000865 16.872164 100.763214 165.638174 97.7623 148.766 TAM_with_aldehyde_dia_108_02-net TAM aldehyde 2 108 dia 2 close-packed 21.90921 17.61452 21.90921 0.246324 1209.92 4911.89 0.656575 2.66549 0.1 0.405969 O=Cc1c(C)c(c2n1cccc2)C=O 2.665446 14.214142 74.498683 121.910200 71.8332 107.696 TAM_with_aldehyde_dia_108_03-net_max-sym TAM aldehyde 2 108 dia 3 max-symmetry 11.69587 10.30370 10.75372 0.369486 2423.26 6558.47 0.42245 1.14334 0.146425 0.396293 O=Cc1c(C)c(c2n1cccc2)C=O 5.941656 32.171546 144.286401 196.156800 138.345 163.985 TAM_with_aldehyde_dia_108_03-net TAM aldehyde 2 108 dia 3 close-packed 19.80519 14.69135 19.75910 0.369486 1424.36 3854.98 0.513375 1.38943 0.0987 0.267128 O=Cc1c(C)c(c2n1cccc2)C=O 3.743237 18.783748 85.631831 131.893437 81.8886 113.11 TAM_with_aldehyde_dia_108_04-net_max-sym TAM aldehyde 2 108 dia 4 max-symmetry 11.29162 9.63768 10.18385 0.492648 2277.85 4623.68 0.28895 0.586524 0.09825 0.199432 O=Cc1c(C)c(c2n1cccc2)C=O 8.301601 44.279418 157.743480 197.385692 149.442 153.106 TAM_with_aldehyde_dia_108_04-net TAM aldehyde 2 108 dia 4 close-packed 14.59318 11.44862 14.59318 0.492648 1606.39 3260.73 0.3757 0.762613 0.09245 0.187659 O=Cc1c(C)c(c2n1cccc2)C=O 5.129640 24.151260 97.798292 140.918512 92.6687 116.767 TAM_with_aldehyde_dia_108_05-net TAM aldehyde 2 108 dia 5 close-packed 10.44988 8.06116 10.44988 0.615811 1767.15 2869.63 0.24095 0.391273 0.079675 0.129382 O=Cc1c(C)c(c2n1cccc2)C=O 7.011443 32.331986 111.918109 143.840076 104.907 111.508 TAM_with_aldehyde_dia_108_06-net TAM aldehyde 2 108 dia 6 close-packed 8.87119 6.34272 8.87119 0.738973 1732.65 2344.68 0.112975 0.152881 0.024425 0.0330526 O=Cc1c(C)c(c2n1cccc2)C=O 11.637239 46.829372 108.936738 127.643190 97.2995 80.8138 TAM_with_aldehyde_dia_108 TAM aldehyde 2 108 dia 1 none 24.61463 20.24301 24.30098 0.123162 955.986 7762.01 0.79775 6.47724 0.094875 0.770326 O=Cc1c(C)c(c2n1cccc2)C=O 1.859167 10.383685 61.330384 107.421859 59.4712 97.0382 TAM_with_aldehyde_dia_109 TAM aldehyde 2 109 dia 1 none 20.66238 16.12546 20.66238 0.178147 1284.83 7212.18 0.723625 4.06194 0.122625 0.688334 O=Cc1ccc2c(c1)c(C=O)c(n2C)Cl 2.272631 12.781781 73.291072 125.729302 71.0184 112.948 TAM_with_aldehyde_dia_110_02-net TAM aldehyde 2 110 dia 2 close-packed 13.14670 9.54066 12.88708 0.429241 2190.86 5104.03 0.381275 0.888254 0.115475 0.269021 O=CC(c1nc2c([nH]1)cccc2)C=O 6.760553 32.823744 129.707422 177.206282 122.947 144.383 TAM_with_aldehyde_dia_110 TAM aldehyde 2 110 dia 1 none 19.05412 14.22588 18.99067 0.21462 1514.21 7055.3 0.66355 3.09174 0.13585 0.632978 O=CC(c1nc2c([nH]1)cccc2)C=O 2.487607 14.174733 79.444024 134.276805 76.9564 120.102 TAM_with_aldehyde_dia_111_02-net_max-sym TAM aldehyde 2 111 dia 2 max-symmetry 13.32783 9.88125 12.65443 0.378682 2095.41 5533.43 0.445575 1.17665 0.1447 0.382114 O=Cc1cn(nc1c1ccc(cc1)c1nn(cc1C=O)c1ccccc1)c1ccccc1 4.582863 25.150668 122.748813 177.195357 118.166 152.045 TAM_with_aldehyde_dia_111_02-net TAM aldehyde 2 111 dia 2 close-packed 16.61160 9.77516 14.73790 0.378682 2004.7 5293.88 0.45835 1.21038 0.128275 0.33874 O=Cc1cn(nc1c1ccc(cc1)c1nn(cc1C=O)c1ccccc1)c1ccccc1 5.282766 27.642926 121.539162 173.460269 116.256 145.817 TAM_with_aldehyde_dia_111 TAM aldehyde 2 111 dia 1 none 22.89049 19.52231 22.47124 0.189341 1136.77 6003.81 0.71915 3.79817 0.100825 0.532504 O=Cc1cn(nc1c1ccc(cc1)c1nn(cc1C=O)c1ccccc1)c1ccccc1 2.313679 12.681724 70.866217 119.013072 68.5525 106.331 TAM_with_aldehyde_dia_112_02-net_max-sym TAM aldehyde 2 112 dia 2 max-symmetry 12.80765 7.90054 12.16622 0.381009 2394.33 6284.17 0.437725 1.14886 0.158925 0.417116 O=Cc1sccc1c1ccsc1C=O 5.490234 30.365263 143.669875 199.109106 138.18 168.744 TAM_with_aldehyde_dia_112_02-net TAM aldehyde 2 112 dia 2 close-packed 13.35669 9.18434 13.21450 0.381009 2246.37 5895.83 0.4503 1.18186 0.14885 0.390673 O=Cc1sccc1c1ccsc1C=O 5.858241 31.315964 138.612854 193.078673 132.755 161.763 TAM_with_aldehyde_dia_112 TAM aldehyde 2 112 dia 1 none 20.30793 15.15904 19.41679 0.190505 1327.79 6969.84 0.712075 3.73784 0.12355 0.648541 O=Cc1sccc1c1ccsc1C=O 2.473817 13.899838 77.032528 130.255400 74.5587 116.356 TAM_with_aldehyde_dia_113_02-net_max-sym TAM aldehyde 2 113 dia 2 max-symmetry 10.81166 6.91705 10.81165 0.457395 2521.25 5512.2 0.354825 0.775753 0.130225 0.28471 O=Cc1cscc1c1cscc1C=O 6.743908 36.813376 153.878035 199.124013 147.134 162.311 TAM_with_aldehyde_dia_113_02-net TAM aldehyde 2 113 dia 2 close-packed 14.16372 9.42200 13.95236 0.457395 1940.1 4241.64 0.4002 0.874956 0.118025 0.258038 O=Cc1cscc1c1cscc1C=O 6.789923 31.967706 122.870137 170.555831 116.08 138.588 TAM_with_aldehyde_dia_113_03-net TAM aldehyde 2 113 dia 3 close-packed 8.74124 5.23683 8.43342 0.686092 2070.33 3017.57 0.16285 0.237359 0.051925 0.0756823 O=Cc1cscc1c1cscc1C=O 15.706728 63.483303 145.345342 167.933945 129.639 104.451 TAM_with_aldehyde_dia_113 TAM aldehyde 2 113 dia 1 none 18.46694 14.71987 18.46694 0.228697 1448.73 6334.72 0.664575 2.90592 0.124375 0.543841 O=Cc1cscc1c1cscc1C=O 2.659634 14.919659 80.909433 134.817976 78.2498 119.898 TAM_with_aldehyde_dia_114_02-net_max-sym TAM aldehyde 2 114 dia 2 max-symmetry 12.95681 7.89826 12.83787 0.424657 2371.13 5583.64 0.421275 0.992037 0.1459 0.343572 O=Cc1scc(c1c1c(C=O)scc1C(=O)O)C(=O)O 4.989139 27.429844 134.611330 190.083138 129.622 162.653 TAM_with_aldehyde_dia_114_02-net TAM aldehyde 2 114 dia 2 close-packed 14.90423 9.73369 13.96310 0.424657 2201.33 5183.79 0.4356 1.02577 0.1331 0.31343 O=Cc1scc(c1c1c(C=O)scc1C(=O)O)C(=O)O 5.939022 31.007427 131.245402 184.327390 125.306 153.32 TAM_with_aldehyde_dia_114 TAM aldehyde 2 114 dia 1 none 21.85978 16.89213 21.85787 0.212328 1255.99 5915.33 0.707175 3.33057 0.104125 0.490396 O=Cc1scc(c1c1c(C=O)scc1C(=O)O)C(=O)O 2.430481 13.342586 73.574203 124.222100 71.1437 110.88 TAM_with_aldehyde_dia_115_02-net_max-sym TAM aldehyde 2 115 dia 2 max-symmetry 11.96236 8.48683 11.49041 0.433748 2394.01 5519.35 0.37905 0.873894 0.131675 0.303575 O=Cc1scc(c1c1c(C=O)scc1C)C 6.502479 33.678287 145.200372 194.331373 138.698 160.653 TAM_with_aldehyde_dia_115_02-net TAM aldehyde 2 115 dia 2 close-packed 12.01838 8.45194 11.45519 0.433748 2392.13 5515.02 0.37995 0.875969 0.130825 0.301615 O=Cc1scc(c1c1c(C=O)scc1C)C 6.485615 33.587251 145.210932 194.193641 138.725 160.606 TAM_with_aldehyde_dia_115 TAM aldehyde 2 115 dia 1 none 18.76775 14.68670 18.76775 0.216874 1469.94 6777.87 0.668725 3.08347 0.124875 0.575795 O=Cc1scc(c1c1c(C=O)scc1C)C 2.521201 14.121761 78.108238 131.132505 75.587 117.011 TAM_with_aldehyde_dia_116_02-net_max-sym TAM aldehyde 2 116 dia 2 max-symmetry 14.70833 11.24589 14.69909 0.337384 1598.13 4736.83 0.657975 1.95023 0.145675 0.431778 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 2.532938 14.371639 86.522137 148.866170 83.9892 134.495 TAM_with_aldehyde_dia_116_02-net TAM aldehyde 2 116 dia 2 close-packed 27.78975 20.93918 27.37780 0.337384 1020.5 3024.75 0.713525 2.11487 0.084525 0.250531 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 2.562196 14.033340 73.229414 120.356174 70.6672 106.323 TAM_with_aldehyde_dia_116_03-net_max-sym TAM aldehyde 2 116 dia 3 max-symmetry 11.93023 9.95682 10.90913 0.506076 2313.02 4570.5 0.49645 0.980979 0.1772 0.350145 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 4.573634 25.755705 132.648083 194.079046 128.074 168.323 TAM_with_aldehyde_dia_116_03-net TAM aldehyde 2 116 dia 3 close-packed 23.53185 17.32102 23.53185 0.506076 1215.6 2402.02 0.6003 1.18619 0.093925 0.185595 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 3.615635 18.856055 86.863367 134.416466 83.2477 115.56 TAM_with_aldehyde_dia_116_04-net_max-sym TAM aldehyde 2 116 dia 4 max-symmetry 11.73975 9.29827 10.52477 0.674768 2478.9 3673.71 0.340975 0.505322 0.131275 0.194548 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 7.266231 40.045669 156.850654 204.685603 149.584 164.64 TAM_with_aldehyde_dia_116_04-net TAM aldehyde 2 116 dia 4 close-packed 18.28203 13.91074 17.35232 0.674768 1413.97 2095.49 0.4857 0.719803 0.105425 0.156239 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 4.773706 24.145181 100.513682 148.471004 95.74 124.326 TAM_with_aldehyde_dia_116_05-net_max-sym TAM aldehyde 2 116 dia 5 max-symmetry 10.42453 9.03544 9.47245 0.84346 2108.87 2500.26 0.245525 0.291093 0.0948 0.112394 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 8.369847 41.327514 136.878415 173.614852 128.509 132.287 TAM_with_aldehyde_dia_116_05-net TAM aldehyde 2 116 dia 5 close-packed 13.58339 9.70035 13.58339 0.84346 1607.26 1905.55 0.37185 0.440863 0.112925 0.133883 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 6.041427 30.177347 117.878428 162.626412 111.837 132.449 TAM_with_aldehyde_dia_116_06-net_max-sym TAM aldehyde 2 116 dia 6 max-symmetry 9.41462 8.58040 9.37501 1.01215 1793.35 1771.81 0.202075 0.199649 0.0856 0.0845723 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 11.170252 50.999940 142.415677 170.050334 131.245 119.05 TAM_with_aldehyde_dia_116_06-net TAM aldehyde 2 116 dia 6 close-packed 10.81254 8.51439 10.79833 1.01215 1775.36 1754.04 0.2629 0.259744 0.105275 0.104011 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 7.969193 40.256784 135.407240 168.306531 127.438 128.05 TAM_with_aldehyde_dia_116_07-net_max-sym TAM aldehyde 2 116 dia 7 max-symmetry 9.29090 8.72820 9.17589 1.18084 1512.79 1281.11 0.172625 0.146188 0.076675 0.0649324 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 9.884640 46.640994 126.603097 149.276996 116.718 102.636 TAM_with_aldehyde_dia_116_07-net TAM aldehyde 2 116 dia 7 close-packed 9.79030 7.99294 9.59768 1.18084 1554.45 1316.39 0.1772 0.150062 0.078175 0.0662026 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 10.564789 48.932201 129.375568 152.105605 118.811 103.173 TAM_with_aldehyde_dia_116 TAM aldehyde 2 116 dia 1 none 30.28134 25.79175 30.14347 0.168692 798.122 4731.24 0.828375 4.91058 0.073475 0.435557 O=Cc1sc(c(c1Br)c1c(Br)sc(c1Br)C=O)Br 1.693569 9.450029 56.938312 101.020137 55.2447 91.5701 TAM_with_aldehyde_dia_117_02-net_max-sym TAM aldehyde 2 117 dia 2 max-symmetry 9.68616 5.40241 9.68615 0.714919 2603.88 3642.2 0.254125 0.35546 0.105525 0.147604 O=Cc1scc(c1c1c(C=O)scc1Br)Br 11.528450 59.603870 181.184442 214.620744 169.656 155.017 TAM_with_aldehyde_dia_117_02-net TAM aldehyde 2 117 dia 2 close-packed 12.83070 9.84642 12.07162 0.714919 1823.76 2551.01 0.3468 0.48509 0.11685 0.163445 O=Cc1scc(c1c1c(C=O)scc1Br)Br 7.026406 33.983701 128.972922 171.571155 121.947 137.587 TAM_with_aldehyde_dia_117_03-net_max-sym TAM aldehyde 2 117 dia 3 max-symmetry 6.70937 5.69165 6.56252 1.07238 1854.67 1729.49 0.088425 0.0824569 0.0235 0.0219139 O=Cc1scc(c1c1c(C=O)scc1Br)Br 30.965151 91.321356 152.409957 167.596822 121.445 76.2755 TAM_with_aldehyde_dia_117_03-net TAM aldehyde 2 117 dia 3 close-packed 8.91478 4.90886 8.01286 1.07238 1686.08 1572.28 0.123375 0.115048 0.04555 0.0424757 O=Cc1scc(c1c1c(C=O)scc1Br)Br 18.360634 68.139762 137.551234 153.571145 119.191 85.4314 TAM_with_aldehyde_dia_117 TAM aldehyde 2 117 dia 1 none 17.84148 12.18360 17.68596 0.35746 1642.36 4594.54 0.59935 1.67669 0.1342 0.375427 O=Cc1scc(c1c1c(C=O)scc1Br)Br 3.383024 18.509101 94.558827 150.760350 91.1758 132.251 TAM_with_aldehyde_dia_118_02-net_max-sym TAM aldehyde 2 118 dia 2 max-symmetry 12.90904 10.78757 12.44274 0.252494 1690.77 6696.3 0.647925 2.5661 0.1588 0.628926 O=Cc1cccc(c1Br)C=O 2.512603 14.089813 87.286004 151.055383 84.7734 136.966 TAM_with_aldehyde_dia_118_02-net TAM aldehyde 2 118 dia 2 close-packed 22.88645 18.00811 22.88645 0.252494 1086.05 4301.3 0.707325 2.80135 0.0936 0.370702 O=Cc1cccc(c1Br)C=O 2.776387 15.093755 78.603223 127.687379 75.8268 112.594 TAM_with_aldehyde_dia_118_03-net_max-sym TAM aldehyde 2 118 dia 3 max-symmetry 10.34738 9.03567 10.27454 0.378741 2537.84 6700.73 0.473025 1.24894 0.1882 0.49691 O=Cc1cccc(c1Br)C=O 4.733969 26.606706 134.098872 192.380399 129.365 165.774 TAM_with_aldehyde_dia_118_03-net TAM aldehyde 2 118 dia 3 close-packed 17.51836 14.85172 17.18638 0.378741 1332.59 3518.47 0.594275 1.56908 0.107275 0.283241 O=Cc1cccc(c1Br)C=O 4.470622 23.057300 99.832173 150.175114 95.3616 127.118 TAM_with_aldehyde_dia_118_04-net_max-sym TAM aldehyde 2 118 dia 4 max-symmetry 11.12961 6.90176 10.78803 0.504988 2873.81 5690.86 0.30975 0.613381 0.108725 0.215302 O=Cc1cccc(c1Br)C=O 8.966130 46.341429 161.449696 204.164696 152.484 157.823 TAM_with_aldehyde_dia_118_04-net TAM aldehyde 2 118 dia 4 close-packed 13.44813 11.28858 13.09367 0.504988 1574.28 3117.46 0.4805 0.951508 0.118725 0.235105 O=Cc1cccc(c1Br)C=O 6.395626 32.145890 123.036858 172.794033 116.641 140.648 TAM_with_aldehyde_dia_118_05-net_max-sym TAM aldehyde 2 118 dia 5 max-symmetry 8.74336 7.77717 8.49779 0.631235 2406.76 3812.77 0.210475 0.333434 0.076325 0.120914 O=Cc1cccc(c1Br)C=O 8.700771 42.839650 141.609161 179.851186 132.908 137.012 TAM_with_aldehyde_dia_118_05-net TAM aldehyde 2 118 dia 5 close-packed 11.73538 10.22860 11.73040 0.631235 1805.14 2859.7 0.367575 0.582311 0.118825 0.188242 O=Cc1cccc(c1Br)C=O 8.615456 43.511933 149.884748 191.828140 141.269 148.316 TAM_with_aldehyde_dia_118_06-net_max-sym TAM aldehyde 2 118 dia 6 max-symmetry 8.69908 7.24828 7.53330 0.757482 1997.49 2637.01 0.1609 0.212414 0.056425 0.0744902 O=Cc1cccc(c1Br)C=O 8.643404 41.500069 120.005353 145.003246 111.362 103.503 TAM_with_aldehyde_dia_118_06-net TAM aldehyde 2 118 dia 6 close-packed 11.34250 10.19865 11.25344 0.757482 1731.1 2285.33 0.26615 0.351362 0.08615 0.113732 O=Cc1cccc(c1Br)C=O 11.252497 57.003858 158.292613 188.041454 147.04 131.038 TAM_with_aldehyde_dia_118 TAM aldehyde 2 118 dia 1 none 27.15256 21.74904 27.15256 0.126247 847.704 6714.65 0.823375 6.52194 0.081075 0.642194 O=Cc1cccc(c1Br)C=O 1.665589 9.428656 56.450679 101.033403 54.7851 91.6047 TAM_with_aldehyde_dia_119_02-net_max-sym TAM aldehyde 2 119 dia 2 max-symmetry 15.05153 12.75937 14.44381 0.193795 1513.74 7811.02 0.685725 3.5384 0.147425 0.760725 O=CC(=O)c1ccc(cc1)C(=O)C=O 2.206184 12.400858 76.794467 135.973305 74.5883 123.572 TAM_with_aldehyde_dia_119_02-net TAM aldehyde 2 119 dia 2 close-packed 26.74848 20.78506 26.70946 0.193795 946.62 4884.64 0.743775 3.83794 0.082025 0.423256 O=CC(=O)c1ccc(cc1)C(=O)C=O 2.209285 12.085461 67.293686 113.496428 65.0844 101.411 TAM_with_aldehyde_dia_119_03-net_max-sym TAM aldehyde 2 119 dia 3 max-symmetry 13.79054 12.67972 13.59862 0.290693 2182.45 7507.75 0.53335 1.83475 0.145675 0.50113 O=CC(=O)c1ccc(cc1)C(=O)C=O 3.623163 20.522777 115.490432 179.335559 111.867 158.813 TAM_with_aldehyde_dia_119_03-net TAM aldehyde 2 119 dia 3 close-packed 23.19510 18.25436 23.19510 0.290693 1135.39 3905.82 0.647875 2.22873 0.089875 0.309175 O=CC(=O)c1ccc(cc1)C(=O)C=O 3.332516 17.407310 81.208498 128.021841 77.876 110.615 TAM_with_aldehyde_dia_119_04-net_max-sym TAM aldehyde 2 119 dia 4 max-symmetry 13.93096 12.37807 13.63352 0.387591 1985.14 5121.75 0.419325 1.08188 0.1122 0.289481 O=CC(=O)c1ccc(cc1)C(=O)C=O 4.271493 24.044843 122.303896 176.034486 118.032 151.99 TAM_with_aldehyde_dia_119_04-net TAM aldehyde 2 119 dia 4 close-packed 19.54001 16.06459 18.36355 0.387591 1325.22 3419.12 0.551925 1.42399 0.096025 0.247748 O=CC(=O)c1ccc(cc1)C(=O)C=O 4.833200 23.705933 94.994619 141.774742 90.1614 118.069 TAM_with_aldehyde_dia_119_05-net_max-sym TAM aldehyde 2 119 dia 5 max-symmetry 13.12418 12.39623 13.06369 0.484488 1690.61 3489.47 0.368475 0.760544 0.09995 0.2063 O=CC(=O)c1ccc(cc1)C(=O)C=O 5.584538 30.930218 132.171832 175.604091 126.587 144.674 TAM_with_aldehyde_dia_119_05-net TAM aldehyde 2 119 dia 5 close-packed 15.91050 12.56342 14.99587 0.484488 1515.39 3127.82 0.455775 0.940734 0.104 0.214659 O=CC(=O)c1ccc(cc1)C(=O)C=O 6.449508 30.384969 109.763135 155.786393 103.314 125.401 TAM_with_aldehyde_dia_119_06-net_max-sym TAM aldehyde 2 119 dia 6 max-symmetry 12.99044 12.35564 12.99044 0.581386 1560.62 2684.3 0.344625 0.592764 0.097025 0.166886 O=CC(=O)c1ccc(cc1)C(=O)C=O 8.509932 45.732793 153.880553 190.126655 145.371 144.394 TAM_with_aldehyde_dia_119_06-net TAM aldehyde 2 119 dia 6 close-packed 12.86210 9.13369 11.67921 0.581386 1705.79 2934.01 0.35955 0.618436 0.11 0.189203 O=CC(=O)c1ccc(cc1)C(=O)C=O 8.107903 38.228474 127.821927 169.293745 119.714 131.065 TAM_with_aldehyde_dia_119_07-net TAM aldehyde 2 119 dia 7 close-packed 10.60651 8.84732 10.40882 0.678284 1890.62 2787.36 0.264275 0.389623 0.087775 0.129407 O=CC(=O)c1ccc(cc1)C(=O)C=O 10.796430 51.256162 144.195746 173.446087 133.399 122.19 TAM_with_aldehyde_dia_119_08-net TAM aldehyde 2 119 dia 8 close-packed 10.16477 8.84732 9.93081 0.775182 1622.53 2093.09 0.2015 0.259939 0.065825 0.0849156 O=CC(=O)c1ccc(cc1)C(=O)C=O 13.055164 57.847172 135.252574 157.213243 122.197 99.3661 TAM_with_aldehyde_dia_119 TAM aldehyde 2 119 dia 1 none 29.60127 23.95338 29.60127 0.0968977 757.342 7815.89 0.841825 8.68777 0.073675 0.760338 O=CC(=O)c1ccc(cc1)C(=O)C=O 1.539560 8.646416 52.702720 95.256446 51.1632 86.61 TAM_with_aldehyde_dia_120_02-net_max-sym TAM aldehyde 2 120 dia 2 max-symmetry 17.76994 15.41608 17.15541 0.129346 1065.33 8236.24 0.784175 6.0626 0.11145 0.86164 O=Cc1ccc(cc1)c1ccc(cn1)C=O 1.779162 10.006355 61.461689 111.072122 59.6825 101.066 TAM_with_aldehyde_dia_120_02-net TAM aldehyde 2 120 dia 2 close-packed 33.32788 27.22073 33.32788 0.129346 704.846 5449.29 0.81825 6.32604 0.067675 0.523208 O=Cc1ccc(cc1)c1ccc(cn1)C=O 1.849093 10.299056 58.386851 100.794710 56.5378 90.4957 TAM_with_aldehyde_dia_120_03-net_max-sym TAM aldehyde 2 120 dia 3 max-symmetry 16.47332 14.89411 15.88942 0.194019 1598.03 8236.43 0.67795 3.49424 0.162675 0.838447 O=Cc1ccc(cc1)c1ccc(cn1)C=O 2.336237 13.467392 82.456384 143.901752 80.1201 130.434 TAM_with_aldehyde_dia_120_03-net TAM aldehyde 2 120 dia 3 close-packed 28.54185 23.25587 27.80505 0.194019 877.863 4524.61 0.745225 3.84098 0.07835 0.403825 O=Cc1ccc(cc1)c1ccc(cn1)C=O 2.599150 14.026094 69.807759 113.969142 67.2086 99.943 TAM_with_aldehyde_dia_120_04-net_max-sym TAM aldehyde 2 120 dia 4 max-symmetry 16.48613 14.55034 15.70607 0.258693 2122.89 8206.23 0.570925 2.20696 0.1436 0.555099 O=Cc1ccc(cc1)c1ccc(cn1)C=O 3.606801 20.594480 110.958725 172.529413 107.352 151.935 TAM_with_aldehyde_dia_120_04-net TAM aldehyde 2 120 dia 4 close-packed 23.86971 20.05881 22.82482 0.258693 1051.71 4065.49 0.6719 2.59729 0.0888 0.343265 O=Cc1ccc(cc1)c1ccc(cn1)C=O 3.473479 18.124725 81.345920 126.943130 77.8724 108.818 TAM_with_aldehyde_dia_120_05-net_max-sym TAM aldehyde 2 120 dia 5 max-symmetry 15.70641 14.59849 15.64478 0.323366 2088.99 6460.16 0.479175 1.48184 0.11845 0.366303 O=Cc1ccc(cc1)c1ccc(cn1)C=O 4.358823 24.502238 117.890759 174.016415 113.532 149.514 TAM_with_aldehyde_dia_120_05-net TAM aldehyde 2 120 dia 5 close-packed 19.04419 16.76957 19.04419 0.323366 1223.4 3783.32 0.598775 1.8517 0.098775 0.305459 O=Cc1ccc(cc1)c1ccc(cn1)C=O 4.351315 22.327590 93.192572 140.360650 88.8413 118.033 TAM_with_aldehyde_dia_120_06-net_max-sym TAM aldehyde 2 120 dia 6 max-symmetry 15.12593 14.59128 15.08668 0.388039 1739.38 4482.49 0.4368 1.12566 0.109825 0.283026 O=Cc1ccc(cc1)c1ccc(cn1)C=O 5.359461 29.525698 124.770905 174.635192 119.411 145.109 TAM_with_aldehyde_dia_120_06-net TAM aldehyde 2 120 dia 6 close-packed 16.16948 14.57385 16.16948 0.388039 1394.74 3594.33 0.527175 1.35856 0.11005 0.283606 O=Cc1ccc(cc1)c1ccc(cn1)C=O 5.151183 26.483910 105.767265 154.647219 100.616 128.163 TAM_with_aldehyde_dia_120_07-net_max-sym TAM aldehyde 2 120 dia 7 max-symmetry 15.26514 14.34554 15.26514 0.452712 1594.45 3521.99 0.418025 0.923379 0.10575 0.233592 O=Cc1ccc(cc1)c1ccc(cn1)C=O 7.212957 37.907576 138.214448 183.386043 131.001 145.478 TAM_with_aldehyde_dia_120_07-net TAM aldehyde 2 120 dia 7 close-packed 15.06760 14.14856 14.95711 0.452712 1562.59 3451.63 0.4536 1.00196 0.1172 0.258884 O=Cc1ccc(cc1)c1ccc(cn1)C=O 6.059624 31.178317 121.058541 169.626758 114.999 138.448 TAM_with_aldehyde_dia_120_08-net_max-sym TAM aldehyde 2 120 dia 8 max-symmetry 14.85968 14.42796 14.85968 0.517385 1537.64 2971.94 0.405125 0.783024 0.103125 0.19932 O=Cc1ccc(cc1)c1ccc(cn1)C=O 10.298838 49.220747 152.670701 193.640915 142.372 144.42 TAM_with_aldehyde_dia_120_08-net TAM aldehyde 2 120 dia 8 close-packed 14.91827 14.14856 14.81075 0.517385 1675.22 3237.86 0.38315 0.740551 0.103225 0.199513 O=Cc1ccc(cc1)c1ccc(cn1)C=O 7.545036 38.490610 135.351208 177.451880 127.806 138.961 TAM_with_aldehyde_dia_120 TAM aldehyde 2 120 dia 1 none 37.11586 31.08737 37.11586 0.0646732 531.952 8225.24 0.89185 13.7901 0.056375 0.871691 O=Cc1ccc(cc1)c1ccc(cn1)C=O 1.336674 7.501528 46.529007 85.304953 45.1923 77.8034 TAM_with_aldehyde_dia_121_02-net TAM aldehyde 2 121 dia 2 close-packed 14.09315 9.33481 12.83102 0.422419 2150.8 5091.63 0.403525 0.955272 0.13045 0.308817 O=CC(c1ccnc2c1cccc2)C=O 6.433069 32.785200 132.364321 180.294919 125.931 147.51 TAM_with_aldehyde_dia_121 TAM aldehyde 2 121 dia 1 none 17.55191 14.53592 17.55191 0.211209 1559.34 7382.91 0.657525 3.11314 0.137975 0.653262 O=CC(c1ccnc2c1cccc2)C=O 2.970163 16.121322 83.136485 136.483376 80.1663 120.362 TAM_with_aldehyde_dia_122_02-net_max-sym TAM aldehyde 2 122 dia 2 max-symmetry 11.42517 9.51645 11.38682 0.461121 2314.81 5019.97 0.410575 0.890385 0.14415 0.312608 O=CC(c1ccc(cc1)Br)C=O 6.555275 35.161525 154.095349 206.153754 147.54 170.992 TAM_with_aldehyde_dia_122_02-net TAM aldehyde 2 122 dia 2 close-packed 15.13486 11.53051 15.07782 0.461121 1824.78 3957.28 0.4647 1.00776 0.122 0.264573 O=CC(c1ccc(cc1)Br)C=O 4.985394 25.459488 112.164986 163.246423 107.18 137.787 TAM_with_aldehyde_dia_122 TAM aldehyde 2 122 dia 1 none 18.43033 13.28758 18.20064 0.23056 1513.99 6566.58 0.668625 2.9 0.131475 0.570241 O=CC(c1ccc(cc1)Br)C=O 2.462427 13.964111 77.875088 132.347792 75.4127 118.384 TAM_with_aldehyde_dia_123_02-net_max-sym TAM aldehyde 2 123 dia 2 max-symmetry 11.27039 7.43262 11.09732 0.468405 2534.75 5411.44 0.373175 0.796692 0.132075 0.281967 O=CC(c1cccc(c1)Br)C=O 6.379007 33.947548 150.689560 201.117225 144.311 167.17 TAM_with_aldehyde_dia_123_02-net TAM aldehyde 2 123 dia 2 close-packed 14.26139 9.12986 14.26139 0.468405 2268.96 4844.02 0.3922 0.837309 0.1188 0.253626 O=CC(c1cccc(c1)Br)C=O 8.021133 36.583168 134.682398 184.073639 126.661 147.49 TAM_with_aldehyde_dia_123_03-net TAM aldehyde 2 123 dia 3 close-packed 9.82009 5.07260 8.66449 0.702608 2430.48 3459.23 0.168925 0.240426 0.0435 0.0619122 O=CC(c1cccc(c1)Br)C=O 17.939259 72.934910 168.309892 194.246291 150.371 121.311 TAM_with_aldehyde_dia_123 TAM aldehyde 2 123 dia 1 none 18.28663 13.81921 17.79706 0.234203 1557.9 6651.94 0.66395 2.83494 0.137475 0.586992 O=CC(c1cccc(c1)Br)C=O 2.657111 14.847126 80.046085 134.325391 77.389 119.478 TAM_with_aldehyde_dia_124_02-net TAM aldehyde 2 124 dia 2 close-packed 14.08563 10.07881 12.44735 0.420747 2121.7 5042.7 0.379775 0.90262 0.1085 0.257874 CCOc1ccc(cc1)C(C=O)C=O 6.123493 29.638653 117.746891 164.621845 111.623 134.983 TAM_with_aldehyde_dia_124 TAM aldehyde 2 124 dia 1 none 17.40618 12.19004 17.40319 0.210374 1684.22 8005.84 0.6416 3.04981 0.150875 0.717176 CCOc1ccc(cc1)C(C=O)C=O 2.709800 15.114048 81.674368 135.785448 78.9646 120.671 TAM_with_aldehyde_dia_125 TAM aldehyde 2 125 dia 1 none 15.58358 10.88308 15.15578 0.240453 1845.1 7673.44 0.5929 2.46576 0.16105 0.669777 O=CC(c1ccc(cc1)c1ccccc1)C=O 3.026401 16.936743 93.933191 152.571243 90.9068 135.635 TAM_with_aldehyde_dia_126_02-net TAM aldehyde 2 126 dia 2 close-packed 14.94115 12.13601 14.72692 0.383464 1935.35 5047.03 0.45565 1.18825 0.1261 0.328844 O=CC(c1ccc(cc1)F)C=O 4.851586 24.639541 111.132112 163.443461 106.281 138.804 TAM_with_aldehyde_dia_126 TAM aldehyde 2 126 dia 1 none 18.97276 14.27217 18.36904 0.191732 1418.01 7395.78 0.688275 3.58978 0.126675 0.660688 O=CC(c1ccc(cc1)F)C=O 2.301257 13.106637 73.663477 126.522930 71.3622 113.416 TAM_with_aldehyde_dia_127 TAM aldehyde 2 127 dia 1 none 17.63206 13.02364 17.51154 0.227126 1618.65 7126.65 0.646925 2.84831 0.14245 0.627185 O=CC(c1ccc(cc1)C(F)(F)F)C=O 2.547164 14.461769 80.284018 134.566348 77.7369 120.105 TAM_with_aldehyde_dia_128_02-net_max-sym TAM aldehyde 2 128 dia 2 max-symmetry 9.43579 7.35860 9.24347 0.388998 2669.78 6863.23 0.37065 0.952833 0.127525 0.32783 O=CC(c1cccc(c1)C)C=O 5.575178 30.647666 143.018807 193.286195 137.444 162.639 TAM_with_aldehyde_dia_128_02-net TAM aldehyde 2 128 dia 2 close-packed 14.44532 9.82291 14.11514 0.388998 1960.28 5039.32 0.416575 1.07089 0.12055 0.309899 O=CC(c1cccc(c1)C)C=O 4.513396 23.317932 105.426095 153.902214 100.913 130.584 TAM_with_aldehyde_dia_128_03-net TAM aldehyde 2 128 dia 3 close-packed 8.45672 5.55102 7.78790 0.583497 2135.57 3659.95 0.17625 0.302058 0.0423 0.072494 O=CC(c1cccc(c1)C)C=O 8.961370 43.281446 127.900537 153.842093 118.939 110.561 TAM_with_aldehyde_dia_128 TAM aldehyde 2 128 dia 1 none 18.81381 14.66414 18.81381 0.194499 1455.77 7484.72 0.675175 3.47136 0.131575 0.676482 O=CC(c1cccc(c1)C)C=O 2.346114 13.325048 73.311839 124.173573 70.9657 110.849 TAM_with_aldehyde_dia_129_02-net_max-sym TAM aldehyde 2 129 dia 2 max-symmetry 9.84547 7.82578 9.82365 0.414511 2559.37 6174.42 0.3734 0.900819 0.1377 0.332198 O=CC(c1cccc(c1)Cl)C=O 5.349260 29.852420 144.487508 195.740423 139.138 165.888 TAM_with_aldehyde_dia_129_02-net TAM aldehyde 2 129 dia 2 close-packed 14.28325 9.11259 13.72962 0.414511 2092.37 5047.8 0.411875 0.99364 0.117675 0.283888 O=CC(c1cccc(c1)Cl)C=O 5.724751 28.312183 119.940069 170.950201 114.215 142.638 TAM_with_aldehyde_dia_129_03-net_max-sym TAM aldehyde 2 129 dia 3 max-symmetry 8.41647 7.60222 8.41647 0.621767 2437.87 3920.87 0.164425 0.264448 0.034425 0.0553664 O=CC(c1cccc(c1)Cl)C=O 13.488857 62.607002 155.589740 179.871541 142.101 117.265 TAM_with_aldehyde_dia_129_03-net TAM aldehyde 2 129 dia 3 close-packed 8.80429 7.47533 8.80429 0.621767 2280.76 3668.19 0.1712 0.275344 0.04205 0.0676298 O=CC(c1cccc(c1)Cl)C=O 12.143524 54.777658 144.752345 170.792942 132.609 116.015 TAM_with_aldehyde_dia_129 TAM aldehyde 2 129 dia 1 none 19.19641 14.12156 19.14153 0.207256 1431.08 6904.91 0.6791 3.27663 0.1253 0.604567 O=CC(c1cccc(c1)Cl)C=O 2.448908 13.919980 76.146055 128.670236 73.6971 114.75 TAM_with_aldehyde_dia_130_02-net_max-sym TAM aldehyde 2 130 dia 2 max-symmetry 9.72815 7.66450 9.29135 0.458108 2512.33 5484.15 0.3492 0.762265 0.133225 0.290815 O=CC(c1ccc(c(c1)Cl)Cl)C=O 6.038226 33.135726 147.849396 196.051774 141.811 162.916 TAM_with_aldehyde_dia_130_02-net TAM aldehyde 2 130 dia 2 close-packed 13.80829 8.43187 13.80051 0.458108 2080.48 4541.47 0.384875 0.84014 0.121425 0.265057 O=CC(c1ccc(c(c1)Cl)Cl)C=O 5.725366 28.782491 122.182588 171.376502 116.457 142.594 TAM_with_aldehyde_dia_130 TAM aldehyde 2 130 dia 1 none 18.46330 14.39603 18.16920 0.229054 1480 6461.33 0.661825 2.88938 0.12885 0.562531 O=CC(c1ccc(c(c1)Cl)Cl)C=O 2.532276 14.310715 78.239704 131.472974 75.7074 117.162 TAM_with_aldehyde_dia_131 TAM aldehyde 2 131 dia 1 none 17.25571 11.75758 16.22543 0.247854 1727.51 6969.86 0.6234 2.51519 0.1503 0.606406 O=CC(c1ccc(cc1)OC(F)(F)F)C=O 2.698247 15.243630 84.328031 140.668528 81.6298 125.425 TAM_with_aldehyde_dia_132 TAM aldehyde 2 132 dia 1 none 18.52951 14.72973 18.52951 0.221768 1545.4 6968.54 0.658875 2.97101 0.1335 0.60198 O=CC(c1cccc(c1)C(F)(F)F)C=O 2.415873 13.692804 75.817327 128.253176 73.4015 114.56 TAM_with_aldehyde_dia_133_02-net_max-sym TAM aldehyde 2 133 dia 2 max-symmetry 10.03464 8.17231 9.26087 0.409973 2525.92 6161.2 0.38935 0.949698 0.1389 0.338803 O=CC(c1cc(F)cc(c1)F)C=O 4.959695 27.605182 139.644346 193.341558 134.685 165.736 TAM_with_aldehyde_dia_133_02-net TAM aldehyde 2 133 dia 2 close-packed 13.83581 10.37552 13.73788 0.409973 2058.46 5020.97 0.42335 1.03263 0.116525 0.284226 O=CC(c1cc(F)cc(c1)F)C=O 5.311527 26.257785 111.599904 161.768498 106.288 135.511 TAM_with_aldehyde_dia_133_03-net TAM aldehyde 2 133 dia 3 close-packed 8.40119 6.02302 8.29733 0.614959 2320.09 3772.76 0.183125 0.297784 0.04705 0.0765092 O=CC(c1cc(F)cc(c1)F)C=O 10.663850 49.610702 138.583320 166.215847 127.919 116.605 TAM_with_aldehyde_dia_133 TAM aldehyde 2 133 dia 1 none 18.79436 14.64551 18.79436 0.204986 1416.09 6908.22 0.6855 3.34413 0.1252 0.610772 O=CC(c1cc(F)cc(c1)F)C=O 2.283660 13.061027 72.834726 124.561213 70.5511 111.5 TAM_with_aldehyde_dia_134_02-net TAM aldehyde 2 134 dia 2 close-packed 15.35010 11.17089 14.62982 0.414226 1730.09 4176.68 0.4515 1.08999 0.119475 0.28843 O=CC(Oc1cccc(c1)Cl)C=O 5.154687 24.951749 106.883543 156.783055 101.729 131.831 TAM_with_aldehyde_dia_134 TAM aldehyde 2 134 dia 1 none 18.65364 14.31023 18.59465 0.207113 1391.54 6718.73 0.68625 3.31341 0.12795 0.617779 O=CC(Oc1cccc(c1)Cl)C=O 2.443308 13.784884 76.202093 129.268982 73.7588 115.484 TAM_with_aldehyde_dia_135_02-net_max-sym TAM aldehyde 2 135 dia 2 max-symmetry 13.61803 11.64608 13.41264 0.213858 1612.64 7540.72 0.665475 3.11176 0.16035 0.749796 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 2.417713 13.531463 83.878717 146.135009 81.461 132.604 TAM_with_aldehyde_dia_135_02-net TAM aldehyde 2 135 dia 2 close-packed 24.39418 18.93796 24.39418 0.213858 1047.62 4898.68 0.718125 3.35795 0.0918 0.429256 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 2.570971 13.960816 73.846544 121.433028 71.2756 107.472 TAM_with_aldehyde_dia_135_03-net_max-sym TAM aldehyde 2 135 dia 3 max-symmetry 10.75673 9.56501 10.66406 0.320787 2411.22 7516.57 0.497475 1.55079 0.198425 0.618556 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 4.268670 24.047597 126.945915 187.022314 122.677 162.975 TAM_with_aldehyde_dia_135_03-net TAM aldehyde 2 135 dia 3 close-packed 19.46638 16.48205 19.46638 0.320787 1284.11 4003.01 0.607175 1.89276 0.104 0.324202 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 3.979547 20.229818 90.382283 139.134587 86.4027 118.905 TAM_with_aldehyde_dia_135_04-net_max-sym TAM aldehyde 2 135 dia 4 max-symmetry 11.33590 7.66309 11.33590 0.427716 2947.82 6892.01 0.338025 0.790302 0.118025 0.275942 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 8.830479 46.826278 169.253235 216.169886 160.423 169.344 TAM_with_aldehyde_dia_135_04-net TAM aldehyde 2 135 dia 4 close-packed 14.72532 12.98622 14.63467 0.427716 1517.52 3547.95 0.493925 1.1548 0.113775 0.266006 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 5.602852 27.430041 108.128023 157.181630 102.525 129.752 TAM_with_aldehyde_dia_135_05-net_max-sym TAM aldehyde 2 135 dia 5 max-symmetry 9.16433 8.47349 9.12774 0.534646 2658.28 4972.05 0.225125 0.421073 0.069775 0.130507 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 7.824936 40.980827 145.956135 185.942201 138.131 144.961 TAM_with_aldehyde_dia_135_05-net TAM aldehyde 2 135 dia 5 close-packed 12.30705 9.47205 12.30705 0.534646 1749.08 3271.48 0.3825 0.715427 0.119175 0.222905 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 7.422958 35.592560 129.766584 174.736699 122.344 139.144 TAM_with_aldehyde_dia_135_06-net_max-sym TAM aldehyde 2 135 dia 6 max-symmetry 9.36290 7.84514 9.36290 0.641575 1989.66 3101.22 0.169825 0.2647 0.051125 0.0796868 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 7.406854 35.422623 108.336564 134.432697 100.93 99.0101 TAM_with_aldehyde_dia_135_06-net TAM aldehyde 2 135 dia 6 close-packed 11.90834 9.11527 10.95089 0.641575 1908.48 2974.67 0.2753 0.429101 0.096725 0.150762 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 10.077826 49.369073 147.826300 180.164162 137.748 130.795 TAM_with_aldehyde_dia_135_07-net_max-sym TAM aldehyde 2 135 dia 7 max-symmetry 8.38708 7.96332 8.38708 0.748504 1723.44 2302.51 0.145825 0.194822 0.04255 0.0568467 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 11.314274 50.136037 119.242510 138.131478 107.928 87.9954 TAM_with_aldehyde_dia_135 TAM aldehyde 2 135 dia 1 none 28.03684 22.62064 27.91620 0.106929 803.438 7513.75 0.83155 7.77665 0.08035 0.751432 O=Cc1ccc(c(c1)[N+](=O)[O-])C=O 1.625820 9.215127 55.448086 99.428569 53.8223 90.2134 TAM_with_aldehyde_dia_136_02-net_max-sym TAM aldehyde 2 136 dia 2 max-symmetry 21.66226 18.91531 21.57570 0.109553 828.486 7562.45 0.826775 7.54682 0.087075 0.794823 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 1.561132 8.930191 54.207777 98.232965 52.6466 89.3028 TAM_with_aldehyde_dia_136_02-net TAM aldehyde 2 136 dia 2 close-packed 42.71056 33.59140 42.57195 0.109553 546.256 4986.24 0.854825 7.80287 0.05035 0.459596 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 1.523371 8.675318 50.599757 89.433914 49.0764 80.7586 TAM_with_aldehyde_dia_136_03-net_max-sym TAM aldehyde 2 136 dia 3 max-symmetry 17.82538 17.05538 17.82538 0.164329 1242.55 7561.33 0.74235 4.51746 0.1295 0.788053 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 1.911908 10.996318 67.363012 120.677457 65.4511 109.681 TAM_with_aldehyde_dia_136_03-net TAM aldehyde 2 136 dia 3 close-packed 37.57424 30.00913 37.57424 0.164329 676.853 4118.89 0.797175 4.85109 0.06035 0.367251 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 1.996768 10.980681 57.686125 97.837104 55.6894 86.8564 TAM_with_aldehyde_dia_136_04-net_max-sym TAM aldehyde 2 136 dia 4 max-symmetry 18.88595 15.34027 18.86118 0.219105 1657.04 7562.77 0.654275 2.98612 0.17125 0.781587 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 2.448466 14.437577 86.568281 146.239535 84.1198 131.802 TAM_with_aldehyde_dia_136_04-net TAM aldehyde 2 136 dia 4 close-packed 32.48480 26.88884 32.33573 0.219105 809.522 3694.67 0.7372 3.36459 0.067775 0.309326 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 2.523951 13.550885 64.935191 106.136888 62.4112 92.586 TAM_with_aldehyde_dia_136_05-net_max-sym TAM aldehyde 2 136 dia 5 max-symmetry 16.73336 16.25412 16.73336 0.273882 2072.07 7565.56 0.569 2.07754 0.153075 0.558909 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 3.872031 22.421329 107.530795 161.983928 103.659 139.563 TAM_with_aldehyde_dia_136_05-net TAM aldehyde 2 136 dia 5 close-packed 27.58378 24.49540 27.58378 0.273882 940.298 3433.23 0.6787 2.47808 0.075875 0.277036 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 3.079801 16.103383 72.302307 114.551135 69.2225 98.4478 TAM_with_aldehyde_dia_136_06-net_max-sym TAM aldehyde 2 136 dia 6 max-symmetry 16.58572 15.39415 16.58021 0.328658 2318.99 7055.93 0.4839 1.47235 0.117575 0.357743 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 5.660248 30.055309 120.172984 171.663111 114.513 141.608 TAM_with_aldehyde_dia_136_06-net TAM aldehyde 2 136 dia 6 close-packed 23.16000 20.83643 23.16000 0.328658 1071.64 3260.65 0.619175 1.88395 0.0842 0.256193 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 3.620650 18.752158 79.677368 122.989296 76.0567 104.237 TAM_with_aldehyde_dia_136_07-net_max-sym TAM aldehyde 2 136 dia 7 max-symmetry 16.16809 15.74769 16.16809 0.383434 1995.84 5205.17 0.430025 1.12151 0.10145 0.264582 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 5.875392 30.942480 116.236788 161.778995 110.361 130.837 TAM_with_aldehyde_dia_136_07-net TAM aldehyde 2 136 dia 7 close-packed 20.16327 16.47714 19.63310 0.383434 1204.53 3141.43 0.5606 1.46205 0.09145 0.238502 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 4.194590 21.414476 87.157432 131.755087 82.9628 110.341 TAM_with_aldehyde_dia_136_08-net_max-sym TAM aldehyde 2 136 dia 8 max-symmetry 16.41369 15.34027 16.41369 0.438211 1738.33 3966.88 0.39895 0.910407 0.0977 0.222952 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 5.158281 27.487822 109.793409 155.117216 104.635 127.629 TAM_with_aldehyde_dia_136_08-net TAM aldehyde 2 136 dia 8 close-packed 17.54308 15.46868 16.91027 0.438211 1334.28 3044.85 0.50515 1.15276 0.099275 0.226546 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 4.769531 23.922342 95.187459 141.180092 90.4179 117.258 TAM_with_aldehyde_dia_136_09-net_max-sym TAM aldehyde 2 136 dia 9 max-symmetry 16.00017 15.54869 16.00017 0.492987 1583.87 3212.81 0.38005 0.770913 0.092975 0.188595 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 4.947323 25.749259 99.804098 141.452443 94.8568 115.703 TAM_with_aldehyde_dia_136_09-net TAM aldehyde 2 136 dia 9 close-packed 16.11362 15.42206 16.10597 0.492987 1464.04 2969.73 0.446575 0.905855 0.107125 0.217298 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 5.424226 27.023386 105.300740 151.563590 99.8765 124.54 TAM_with_aldehyde_dia_136_10-net_max-sym TAM aldehyde 2 136 dia 10 max-symmetry 16.13303 15.33014 16.13303 0.547763 1487.14 2714.92 0.367175 0.670317 0.088575 0.161703 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 5.781561 28.910596 103.941434 142.881203 98.1599 113.971 TAM_with_aldehyde_dia_136_10-net TAM aldehyde 2 136 dia 10 close-packed 16.10597 15.42206 16.06020 0.547763 1587.47 2898.09 0.386325 0.705277 0.091925 0.167819 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 6.656169 32.707727 115.117704 157.018430 108.462 124.311 TAM_with_aldehyde_dia_136 TAM aldehyde 2 136 dia 1 none 46.09002 37.39157 46.09002 0.0547763 415.198 7579.87 0.913725 16.681 0.043075 0.78638 O=Cc1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)cc(cc1)C=O 1.233039 7.002383 43.190137 79.700316 41.9571 72.6979 TAM_with_aldehyde_dia_137_02-net_max-sym TAM aldehyde 2 137 dia 2 max-symmetry 11.79267 9.95701 11.79265 0.290132 2052.65 7074.89 0.546 1.8819 0.170125 0.586372 O=Cc1ccc(o1)c1ccccc1C=O 3.330573 18.722824 109.369941 172.811257 106.039 154.088 TAM_with_aldehyde_dia_137_02-net TAM aldehyde 2 137 dia 2 close-packed 19.40349 13.92937 18.69830 0.290132 1547.04 5332.2 0.581125 2.00297 0.119575 0.41214 O=Cc1ccc(o1)c1ccccc1C=O 3.789476 20.018059 96.684902 149.713726 92.8954 129.696 TAM_with_aldehyde_dia_137_03-net_max-sym TAM aldehyde 2 137 dia 3 max-symmetry 10.54095 9.04369 10.38058 0.435198 2430.75 5585.41 0.34505 0.792858 0.1191 0.273669 O=Cc1ccc(o1)c1ccccc1C=O 6.430255 35.386357 148.344018 192.652613 141.914 157.266 TAM_with_aldehyde_dia_137_03-net TAM aldehyde 2 137 dia 3 close-packed 12.49778 9.50547 12.37883 0.435198 2043.14 4694.75 0.394375 0.906198 0.1257 0.288834 O=Cc1ccc(o1)c1ccccc1C=O 6.387655 33.448105 136.971211 185.973497 130.584 152.525 TAM_with_aldehyde_dia_137 TAM aldehyde 2 137 dia 1 none 23.96975 19.21189 23.59212 0.145066 1036.63 7145.92 0.7714 5.31759 0.099625 0.686757 O=Cc1ccc(o1)c1ccccc1C=O 1.915703 10.809793 63.085376 110.770886 61.1697 99.9611 TAM_with_aldehyde_dia_138_02-net_max-sym TAM aldehyde 2 138 dia 2 max-symmetry 15.85648 13.56746 15.68790 0.160392 1313.38 8188.56 0.73445 4.57909 0.1338 0.834206 O=Cc1cccc(c1)c1ccc(o1)C=O 2.000637 11.343598 69.656285 124.732379 67.6556 113.389 TAM_with_aldehyde_dia_138_02-net TAM aldehyde 2 138 dia 2 close-packed 27.86141 22.63993 27.26180 0.160392 850.128 5300.31 0.779825 4.86199 0.078925 0.492075 O=Cc1cccc(c1)c1ccc(o1)C=O 2.216737 12.177265 66.542661 111.729582 64.3259 99.5523 TAM_with_aldehyde_dia_138_03-net_max-sym TAM aldehyde 2 138 dia 3 max-symmetry 13.47286 11.21526 13.47286 0.240588 1970.41 8189.99 0.599575 2.49212 0.1924 0.799707 O=Cc1cccc(c1)c1ccc(o1)C=O 2.919468 16.775994 101.539057 167.394111 98.6196 150.618 TAM_with_aldehyde_dia_138_03-net TAM aldehyde 2 138 dia 3 close-packed 23.92612 20.36077 22.92558 0.240588 1044.97 4343.41 0.695475 2.89073 0.08795 0.365562 O=Cc1cccc(c1)c1ccc(o1)C=O 3.407711 17.868277 82.282058 129.021494 78.8743 111.153 TAM_with_aldehyde_dia_138_04-net_max-sym TAM aldehyde 2 138 dia 4 max-symmetry 13.35969 9.24289 13.34397 0.320784 2522.28 7862.87 0.473325 1.47552 0.162375 0.506181 O=Cc1cccc(c1)c1ccc(o1)C=O 5.486453 30.196107 132.968037 188.074540 127.482 157.878 TAM_with_aldehyde_dia_138_04-net TAM aldehyde 2 138 dia 4 close-packed 19.73478 16.63478 19.47407 0.320784 1241.22 3869.32 0.6115 1.90627 0.10155 0.316568 O=Cc1cccc(c1)c1ccc(o1)C=O 4.788716 24.144057 98.121956 146.259884 93.3332 122.116 TAM_with_aldehyde_dia_138_05-net_max-sym TAM aldehyde 2 138 dia 5 max-symmetry 11.08157 9.84087 11.08157 0.40098 2556.58 6375.83 0.366575 0.914197 0.12715 0.317098 O=Cc1cccc(c1)c1ccc(o1)C=O 7.331818 39.427354 145.955606 191.704864 138.624 152.278 TAM_with_aldehyde_dia_138_05-net TAM aldehyde 2 138 dia 5 close-packed 15.67595 13.70005 15.67595 0.40098 1433.28 3574.45 0.526975 1.31422 0.110625 0.275886 O=Cc1cccc(c1)c1ccc(o1)C=O 6.184796 30.749493 114.927466 164.085246 108.743 133.336 TAM_with_aldehyde_dia_138_06-net_max-sym TAM aldehyde 2 138 dia 6 max-symmetry 11.08061 9.47066 10.96394 0.481176 2361.26 4907.27 0.288875 0.600352 0.094825 0.197069 O=Cc1cccc(c1)c1ccc(o1)C=O 6.920857 37.586171 140.563734 181.816052 133.643 144.23 TAM_with_aldehyde_dia_138_06-net TAM aldehyde 2 138 dia 6 close-packed 14.36262 12.98816 14.27699 0.481176 1632 3391.7 0.443925 0.922583 0.11925 0.24783 O=Cc1cccc(c1)c1ccc(o1)C=O 7.641702 37.906471 134.361379 182.537670 126.72 144.631 TAM_with_aldehyde_dia_138_07-net_max-sym TAM aldehyde 2 138 dia 7 max-symmetry 10.18025 9.64152 10.18025 0.561372 1876.63 3342.93 0.243925 0.434516 0.07965 0.141884 O=Cc1cccc(c1)c1ccc(o1)C=O 5.516416 28.020864 103.771136 138.141927 98.2547 110.121 TAM_with_aldehyde_dia_138_07-net TAM aldehyde 2 138 dia 7 close-packed 13.74488 12.98816 13.74488 0.561372 1808.37 3221.34 0.3591 0.639682 0.1025 0.182588 O=Cc1cccc(c1)c1ccc(o1)C=O 9.754825 47.970919 155.467572 194.965805 145.713 146.995 TAM_with_aldehyde_dia_138_08-net TAM aldehyde 2 138 dia 8 close-packed 13.41519 12.98816 13.41519 0.641568 1603.86 2499.9 0.310325 0.483697 0.087775 0.136813 O=Cc1cccc(c1)c1ccc(o1)C=O 12.132217 56.770954 158.581616 190.689707 146.449 133.919 TAM_with_aldehyde_dia_138 TAM aldehyde 2 138 dia 1 none 31.80939 25.94888 31.33426 0.0801961 657.448 8198.01 0.8663 10.8023 0.067175 0.837635 O=Cc1cccc(c1)c1ccc(o1)C=O 1.454697 8.134741 50.019651 90.968261 48.565 82.8335 TAM_with_aldehyde_dia_139_02-net_max-sym TAM aldehyde 2 139 dia 2 max-symmetry 16.90515 14.69607 16.73836 0.136789 1127.9 8245.55 0.772525 5.64757 0.118025 0.862825 O=Cc1ccc(cc1)c1ccc(o1)C=O 1.824119 10.239685 63.031341 113.848534 61.2072 103.609 TAM_with_aldehyde_dia_139_02-net TAM aldehyde 2 139 dia 2 close-packed 31.47187 25.79388 31.17861 0.136789 739.407 5405.46 0.8092 5.91568 0.070025 0.51192 O=Cc1ccc(cc1)c1ccc(o1)C=O 1.950709 10.883330 61.166293 104.577088 59.2156 93.6938 TAM_with_aldehyde_dia_139_03-net_max-sym TAM aldehyde 2 139 dia 3 max-symmetry 14.76110 13.26640 14.65445 0.205184 1690.09 8236.98 0.65775 3.20567 0.1751 0.853382 O=Cc1ccc(cc1)c1ccc(o1)C=O 2.447820 13.995232 86.826053 149.766789 84.3782 135.772 TAM_with_aldehyde_dia_139_03-net TAM aldehyde 2 139 dia 3 close-packed 26.82870 22.80661 26.82870 0.205184 912.863 4449.01 0.73565 3.58533 0.081425 0.39684 O=Cc1ccc(cc1)c1ccc(o1)C=O 2.850879 15.317493 74.934971 120.336706 72.0841 105.019 TAM_with_aldehyde_dia_139_04-net_max-sym TAM aldehyde 2 139 dia 4 max-symmetry 15.33197 11.43046 15.19339 0.273578 2257.57 8252.03 0.54515 1.99267 0.171425 0.626604 O=Cc1ccc(cc1)c1ccc(o1)C=O 4.239100 23.635272 115.760911 174.551112 111.522 150.916 TAM_with_aldehyde_dia_139_04-net TAM aldehyde 2 139 dia 4 close-packed 22.70511 19.35049 22.70511 0.273578 1091.49 3989.69 0.66255 2.4218 0.091375 0.334 O=Cc1ccc(cc1)c1ccc(o1)C=O 3.847570 20.221147 88.707323 135.636698 84.8598 115.416 TAM_with_aldehyde_dia_139_05-net_max-sym TAM aldehyde 2 139 dia 5 max-symmetry 13.09733 12.19475 13.09733 0.341973 2445.35 7150.72 0.43945 1.28504 0.138575 0.405223 O=Cc1ccc(cc1)c1ccc(o1)C=O 5.871428 31.871419 131.239024 182.784384 125.368 150.913 TAM_with_aldehyde_dia_139_05-net TAM aldehyde 2 139 dia 5 close-packed 18.32992 15.45168 18.32992 0.341973 1262.62 3692.16 0.5882 1.72002 0.10275 0.300463 O=Cc1ccc(cc1)c1ccc(o1)C=O 4.837472 25.254198 102.990640 151.440722 98.1532 126.187 TAM_with_aldehyde_dia_139_06-net_max-sym TAM aldehyde 2 139 dia 6 max-symmetry 13.37998 11.45895 13.37991 0.410367 2315.51 5642.53 0.36905 0.899317 0.103125 0.251299 O=Cc1ccc(cc1)c1ccc(o1)C=O 5.836085 31.825627 130.157423 178.993382 124.321 147.168 TAM_with_aldehyde_dia_139_06-net TAM aldehyde 2 139 dia 6 close-packed 15.78568 13.11764 15.78568 0.410367 1440.95 3511.36 0.516575 1.25881 0.115375 0.281151 O=Cc1ccc(cc1)c1ccc(o1)C=O 5.875308 30.510355 118.329696 168.330476 112.454 137.82 TAM_with_aldehyde_dia_139_07-net_max-sym TAM aldehyde 2 139 dia 7 max-symmetry 12.24038 11.72233 12.24038 0.478762 1904.78 3978.56 0.320475 0.669383 0.09325 0.194773 O=Cc1ccc(cc1)c1ccc(o1)C=O 4.531124 24.328878 103.476259 145.458434 98.9451 121.13 TAM_with_aldehyde_dia_139_07-net TAM aldehyde 2 139 dia 7 close-packed 15.32804 13.04249 14.31323 0.478762 1613.83 3370.85 0.4421 0.923424 0.11875 0.248036 O=Cc1ccc(cc1)c1ccc(o1)C=O 6.940207 36.565241 136.630966 184.684271 129.691 148.119 TAM_with_aldehyde_dia_139_08-net_max-sym TAM aldehyde 2 139 dia 8 max-symmetry 12.44415 11.43046 12.44415 0.547156 1705.74 3117.47 0.298525 0.545594 0.0827 0.151145 O=Cc1ccc(cc1)c1ccc(o1)C=O 4.888802 25.645530 102.127398 139.762157 97.2386 114.117 TAM_with_aldehyde_dia_139_08-net TAM aldehyde 2 139 dia 8 close-packed 14.84008 13.04249 14.27942 0.547156 1617.67 2956.5 0.375225 0.685773 0.098575 0.180159 O=Cc1ccc(cc1)c1ccc(o1)C=O 8.548961 44.024148 148.373121 188.559431 139.824 144.535 TAM_with_aldehyde_dia_139 TAM aldehyde 2 139 dia 1 none 35.61844 29.58300 35.59674 0.0683945 563.29 8235.89 0.885025 12.94 0.05925 0.866298 O=Cc1ccc(cc1)c1ccc(o1)C=O 1.359124 7.607591 47.190679 86.448359 45.8316 78.8408 TAM_with_aldehyde_dia_140 TAM aldehyde 2 140 dia 1 none 17.43616 13.22896 17.43616 0.251591 1658.06 6590.33 0.6114 2.43014 0.1404 0.55805 O=Cc1ccc2c3c1c(C=O)ccc3N(C(N2C)(C)C)C 3.384982 18.164584 92.798295 147.724455 89.4133 129.56 TAM_with_aldehyde_dia_141_02-net_max-sym TAM aldehyde 2 141 dia 2 max-symmetry 13.08610 10.98578 13.08610 0.26715 1990.18 7449.65 0.5703 2.13475 0.165025 0.617723 O=Cc1ccccc1Oc1ccccc1C=O 3.090443 17.457778 102.539051 166.588570 99.4486 149.131 TAM_with_aldehyde_dia_141_02-net TAM aldehyde 2 141 dia 2 close-packed 19.54049 15.76377 19.13187 0.26715 1561.17 5843.8 0.59695 2.23451 0.1147 0.429346 O=Cc1ccccc1Oc1ccccc1C=O 3.961214 19.911492 91.736823 142.623071 87.7756 122.712 TAM_with_aldehyde_dia_141_03-net TAM aldehyde 2 141 dia 3 close-packed 14.73313 9.26346 14.45926 0.400726 2069.78 5165.08 0.41775 1.04248 0.120375 0.300393 O=Cc1ccccc1Oc1ccccc1C=O 6.776199 32.446527 125.757759 175.309867 118.982 142.863 TAM_with_aldehyde_dia_141 TAM aldehyde 2 141 dia 1 none 24.88610 18.64640 24.58662 0.133575 1009.69 7558.98 0.7826 5.85887 0.095275 0.713269 O=Cc1ccccc1Oc1ccccc1C=O 1.875605 10.477389 61.663923 108.044971 59.7883 97.5676 TAM_with_aldehyde_dia_142_02-net_max-sym TAM aldehyde 2 142 dia 2 max-symmetry 15.43822 13.83525 15.43822 0.216168 1595.19 7379.38 0.661025 3.05792 0.147375 0.681762 O=Cc1ccc2c(c1)c1cc(C=O)ccc1s2 2.543963 14.385022 87.335429 149.695126 84.7915 135.31 TAM_with_aldehyde_dia_142_02-net TAM aldehyde 2 142 dia 2 close-packed 24.69032 19.09157 24.69032 0.216168 1108.2 5126.59 0.697525 3.22677 0.091125 0.421547 O=Cc1ccc2c(c1)c1cc(C=O)ccc1s2 2.524294 13.796996 72.928249 120.506517 70.404 106.71 TAM_with_aldehyde_dia_142_03-net_max-sym TAM aldehyde 2 142 dia 3 max-symmetry 13.75505 11.38382 13.75505 0.324252 2233.73 6888.86 0.510225 1.57355 0.1645 0.507322 O=Cc1ccc2c(c1)c1cc(C=O)ccc1s2 4.819053 26.762685 135.351902 197.040397 130.533 170.278 TAM_with_aldehyde_dia_142_03-net TAM aldehyde 2 142 dia 3 close-packed 22.22141 15.94228 22.22141 0.324252 1373.16 4234.84 0.562975 1.73623 0.09915 0.305781 O=Cc1ccc2c(c1)c1cc(C=O)ccc1s2 3.681255 18.966424 87.515595 135.862658 83.8343 116.896 TAM_with_aldehyde_dia_142_04-net TAM aldehyde 2 142 dia 4 close-packed 16.21751 12.13568 16.15538 0.432336 1620.2 3747.55 0.4308 0.996448 0.102525 0.237142 O=Cc1ccc2c(c1)c1cc(C=O)ccc1s2 4.976888 24.956607 103.398893 150.746050 98.422 125.789 TAM_with_aldehyde_dia_142_05-net TAM aldehyde 2 142 dia 5 close-packed 13.03791 8.46100 12.15759 0.54042 1855.68 3433.78 0.3014 0.557715 0.10185 0.188465 O=Cc1ccc2c(c1)c1cc(C=O)ccc1s2 6.640577 33.006618 122.950684 162.868889 116.31 129.862 TAM_with_aldehyde_dia_142_06-net TAM aldehyde 2 142 dia 6 close-packed 10.74357 8.41447 10.62538 0.648504 1884.33 2905.66 0.18285 0.281957 0.057925 0.089321 O=Cc1ccc2c(c1)c1cc(C=O)ccc1s2 10.479544 47.050832 128.855289 155.552564 118.376 108.502 TAM_with_aldehyde_dia_142 TAM aldehyde 2 142 dia 1 none 27.98837 23.25086 27.77553 0.108084 811.191 7505.19 0.828775 7.66788 0.078475 0.726056 O=Cc1ccc2c(c1)c1cc(C=O)ccc1s2 1.692315 9.378293 56.754007 101.401997 55.0617 92.0237 TAM_with_aldehyde_dia_143_02-net_max-sym TAM aldehyde 2 143 dia 2 max-symmetry 13.56403 11.12297 13.50995 0.273786 1723.46 6294.91 0.63005 2.30125 0.163475 0.59709 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 2.723501 15.307765 92.599951 156.466140 89.8765 141.158 TAM_with_aldehyde_dia_143_02-net TAM aldehyde 2 143 dia 2 close-packed 25.58647 20.27049 25.58647 0.273786 1065.38 3891.28 0.688725 2.51556 0.0895 0.326897 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 2.368976 12.930140 70.768811 117.752815 68.3998 104.823 TAM_with_aldehyde_dia_143_03-net_max-sym TAM aldehyde 2 143 dia 3 max-symmetry 11.04021 10.01363 10.43451 0.410679 2433.54 5925.64 0.4502 1.09623 0.160575 0.390998 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 5.283159 29.690202 143.780580 199.680429 138.497 169.99 TAM_with_aldehyde_dia_143_03-net TAM aldehyde 2 143 dia 3 close-packed 21.38410 16.40527 21.38410 0.410679 1247.56 3037.8 0.5605 1.36481 0.09495 0.231202 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 3.199681 16.735088 81.655002 129.252227 78.4553 112.517 TAM_with_aldehyde_dia_143_04-net_max-sym TAM aldehyde 2 143 dia 4 max-symmetry 9.94984 8.84134 9.87932 0.547572 2188.92 3997.49 0.304075 0.555315 0.113125 0.206594 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 7.120029 37.775442 141.902860 183.567761 134.783 145.792 TAM_with_aldehyde_dia_143_04-net TAM aldehyde 2 143 dia 4 close-packed 16.95090 13.30184 16.90665 0.547572 1426.62 2605.35 0.433775 0.792178 0.099375 0.181483 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 4.211121 21.346068 94.113648 140.841922 89.9025 119.496 TAM_with_aldehyde_dia_143_05-net_max-sym TAM aldehyde 2 143 dia 5 max-symmetry 9.69786 9.25991 9.61636 0.684466 1796.63 2624.86 0.242325 0.354035 0.0973 0.142155 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 8.722406 45.122434 138.255355 167.154542 129.533 122.032 TAM_with_aldehyde_dia_143_05-net TAM aldehyde 2 143 dia 5 close-packed 11.41792 9.59154 11.40379 0.684466 1608.49 2349.99 0.309875 0.452725 0.104475 0.152637 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 5.437507 27.165925 109.509904 150.556158 104.072 123.39 TAM_with_aldehyde_dia_143_06-net_max-sym TAM aldehyde 2 143 dia 6 max-symmetry 9.94985 8.44091 9.87929 0.821359 1642.69 1999.97 0.21305 0.259387 0.088625 0.1079 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 12.690899 58.336840 146.086542 172.022380 133.396 113.686 TAM_with_aldehyde_dia_143_06-net TAM aldehyde 2 143 dia 6 close-packed 8.77333 6.88687 8.33740 0.821359 1781.99 2169.57 0.1857 0.226089 0.0838 0.102026 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 7.906268 38.991502 120.364702 147.062155 112.458 108.071 TAM_with_aldehyde_dia_143_07-net TAM aldehyde 2 143 dia 7 close-packed 7.35079 6.88687 7.35079 0.958252 1381.38 1441.56 0.091575 0.0955646 0.04105 0.0428384 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 9.253901 40.701224 101.789736 120.750448 92.5358 80.0492 TAM_with_aldehyde_dia_143 TAM aldehyde 2 143 dia 1 none 27.88687 22.11227 27.72587 0.136893 863.207 6305.7 0.81445 5.94953 0.08315 0.607408 O=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C=O 1.762932 9.894643 58.611607 103.731742 56.8487 93.8371 TAM_with_aldehyde_dia_144_02-net_max-sym TAM aldehyde 2 144 dia 2 max-symmetry 19.08275 13.74186 18.34484 0.169578 1389.57 8194.27 0.715825 4.22122 0.1371 0.808479 COc1ccc(cc1OCCOc1cc(C=O)ccc1OC)C=O 2.067420 11.662894 70.224618 124.063070 68.1572 112.4 TAM_with_aldehyde_dia_144_02-net TAM aldehyde 2 144 dia 2 close-packed 27.23213 21.85943 26.94165 0.169578 1163.46 6860.92 0.73365 4.32634 0.09705 0.572304 COc1ccc(cc1OCCOc1cc(C=O)ccc1OC)C=O 2.534589 13.943880 71.649028 117.719756 69.1144 103.776 TAM_with_aldehyde_dia_144_03-net TAM aldehyde 2 144 dia 3 close-packed 21.75995 14.71294 21.33507 0.254366 1631.35 6413.38 0.6083 2.39143 0.122325 0.480901 COc1ccc(cc1OCCOc1cc(C=O)ccc1OC)C=O 3.690416 20.050872 94.166292 144.834759 90.4759 124.784 TAM_with_aldehyde_dia_144_04-net TAM aldehyde 2 144 dia 4 close-packed 15.54301 11.94952 15.29815 0.339155 2095.61 6178.92 0.482975 1.42405 0.14125 0.416476 COc1ccc(cc1OCCOc1cc(C=O)ccc1OC)C=O 4.844967 26.790864 120.001886 174.172977 115.157 147.382 TAM_with_aldehyde_dia_144 TAM aldehyde 2 144 dia 1 none 32.20509 24.88050 32.20509 0.0847888 694.003 8185.08 0.858175 10.1213 0.072025 0.849463 COc1ccc(cc1OCCOc1cc(C=O)ccc1OC)C=O 1.473506 8.219059 50.287521 90.822035 48.814 82.603 TAM_with_aldehyde_dia_145_02-net_max-sym TAM aldehyde 2 145 dia 2 max-symmetry 13.63998 10.82196 13.63994 0.257721 1878.87 7290.33 0.591 2.29318 0.163925 0.636056 O=Cc1cccc(c1O)C=O 3.095082 17.295044 104.174205 169.549333 101.079 152.254 TAM_with_aldehyde_dia_145_02-net TAM aldehyde 2 145 dia 2 close-packed 19.10238 14.77710 18.70087 0.257721 1568.66 6086.66 0.613325 2.3798 0.124375 0.482596 O=Cc1cccc(c1O)C=O 3.780945 19.915983 95.355383 149.365414 91.5744 129.449 TAM_with_aldehyde_dia_145_03-net TAM aldehyde 2 145 dia 3 close-packed 14.23579 9.58957 13.90209 0.386581 2099.91 5432 0.44085 1.14038 0.133575 0.345529 O=Cc1cccc(c1O)C=O 6.398476 32.750289 134.280520 187.052207 127.882 154.302 TAM_with_aldehyde_dia_145 TAM aldehyde 2 145 dia 1 none 23.87031 17.97837 23.52758 0.12886 994.096 7714.52 0.78985 6.1295 0.098675 0.765751 O=Cc1cccc(c1O)C=O 1.834149 10.437268 61.740955 109.540502 59.9068 99.1032 TAM_with_aldehyde_dia_146_02-net_max-sym TAM aldehyde 2 146 dia 2 max-symmetry 13.58248 9.34842 13.46615 0.289573 2029.57 7008.84 0.531 1.83374 0.1663 0.574294 O=Cc1c(C)cc(c(c1C)C(=C)c1c(C)cc(c(c1C)C=O)C)C 3.630685 19.908486 104.915451 164.031302 101.285 144.123 TAM_with_aldehyde_dia_146_02-net TAM aldehyde 2 146 dia 2 close-packed 19.56152 15.94565 19.56152 0.289573 1511.77 5220.69 0.566775 1.95728 0.111025 0.38341 O=Cc1c(C)cc(c(c1C)C(=C)c1c(C)cc(c(c1C)C=O)C)C 4.574953 21.846166 88.958245 135.672689 84.3833 113.827 TAM_with_aldehyde_dia_146_03-net TAM aldehyde 2 146 dia 3 close-packed 13.67519 9.47116 13.67519 0.434359 1962.94 4519.15 0.370575 0.853153 0.112575 0.259175 O=Cc1c(C)cc(c(c1C)C(=C)c1c(C)cc(c(c1C)C=O)C)C 7.509694 33.968560 117.958117 162.230257 110.448 128.262 TAM_with_aldehyde_dia_146_04-net TAM aldehyde 2 146 dia 4 close-packed 9.22379 7.45900 9.16022 0.579146 2119.65 3659.95 0.1943 0.335494 0.054475 0.094061 O=Cc1c(C)cc(c(c1C)C(=C)c1c(C)cc(c(c1C)C=O)C)C 12.373600 53.056902 137.292847 164.566311 124.919 111.509 TAM_with_aldehyde_dia_146 TAM aldehyde 2 146 dia 1 none 25.14631 19.27194 24.95820 0.144786 1037.89 7168.43 0.762925 5.26931 0.097125 0.670816 O=Cc1c(C)cc(c(c1C)C(=C)c1c(C)cc(c(c1C)C=O)C)C 2.121609 11.532778 63.077524 107.692242 60.9559 96.1595 TAM_with_aldehyde_dia_147_02-net_max-sym TAM aldehyde 2 147 dia 2 max-symmetry 11.64660 8.70197 11.62253 0.295621 2238.24 7571.33 0.521075 1.76265 0.185025 0.625887 O=CC(C=O)O 3.409530 19.258744 113.922244 178.407894 110.513 159.149 TAM_with_aldehyde_dia_147_02-net TAM aldehyde 2 147 dia 2 close-packed 17.92082 13.32231 17.29309 0.295621 1528.23 5169.58 0.5881 1.98937 0.125225 0.423601 O=CC(C=O)O 3.300528 18.013822 93.596976 149.005562 90.2964 130.992 TAM_with_aldehyde_dia_147_03-net_max-sym TAM aldehyde 2 147 dia 3 max-symmetry 9.49706 8.28430 9.38324 0.443431 2507.99 5655.88 0.33405 0.753331 0.116125 0.261879 O=CC(C=O)O 7.972173 40.083729 152.133200 194.729152 144.161 154.645 TAM_with_aldehyde_dia_147_03-net TAM aldehyde 2 147 dia 3 close-packed 13.19479 9.35901 13.15286 0.443431 1914.38 4317.2 0.420475 0.948231 0.1286 0.290011 O=CC(C=O)O 5.604688 29.287317 128.536427 180.302259 122.932 151.015 TAM_with_aldehyde_dia_147_04-net_max-sym TAM aldehyde 2 147 dia 4 max-symmetry 9.30440 8.06564 8.57080 0.591241 2195.81 3713.9 0.226725 0.383473 0.06885 0.11645 O=CC(C=O)O 10.613418 52.228958 152.063872 180.996022 141.45 128.767 TAM_with_aldehyde_dia_147_04-net TAM aldehyde 2 147 dia 4 close-packed 10.15094 7.35869 9.44123 0.591241 2121.5 3588.22 0.262775 0.444446 0.08655 0.146387 O=CC(C=O)O 9.605982 48.791585 156.506170 190.253253 146.9 141.462 TAM_with_aldehyde_dia_147 TAM aldehyde 2 147 dia 1 none 21.44821 16.55554 20.21909 0.14781 1142.53 7729.74 0.7592 5.13631 0.113375 0.767031 O=CC(C=O)O 1.889326 10.882738 63.212473 112.659607 61.3231 101.777 TAM_with_aldehyde_dia_148_02-net_max-sym TAM aldehyde 2 148 dia 2 max-symmetry 10.85535 8.40689 10.23244 0.374182 2420.68 6469.26 0.422675 1.1296 0.14445 0.386042 O=Cc1c(C)n(c(c1C=O)C)C 5.595649 30.744022 148.178403 202.327032 142.583 171.583 TAM_with_aldehyde_dia_148_02-net TAM aldehyde 2 148 dia 2 close-packed 13.43272 8.75265 12.86897 0.374182 2123.13 5674.06 0.44605 1.19207 0.139 0.371477 O=Cc1c(C)n(c(c1C=O)C)C 5.971094 30.201994 130.445495 182.632892 124.474 152.431 TAM_with_aldehyde_dia_148 TAM aldehyde 2 148 dia 1 none 19.28272 15.51556 19.18282 0.187091 1354.19 7238.15 0.69665 3.72359 0.127575 0.681887 O=Cc1c(C)n(c(c1C=O)C)C 2.375481 13.458001 74.642714 126.951460 72.2672 113.493 TAM_with_aldehyde_dia_149_02-net TAM aldehyde 2 149 dia 2 close-packed 12.51483 8.03436 12.41748 0.404595 2245.25 5549.39 0.390825 0.965967 0.133125 0.329033 O=Cc1c(C)n(c(c1C=O)C)CC 5.924651 31.010597 135.251789 184.039770 129.327 153.029 TAM_with_aldehyde_dia_149 TAM aldehyde 2 149 dia 1 none 18.94832 14.26015 18.94832 0.202297 1455.67 7195.71 0.66875 3.30578 0.131825 0.65164 O=Cc1c(C)n(c(c1C=O)C)CC 2.490704 14.097107 77.606246 130.756026 75.1155 116.659 TAM_with_aldehyde_dia_150_02-net_max-sym TAM aldehyde 2 150 dia 2 max-symmetry 17.79750 15.12304 17.03560 0.127562 1067.46 8368.14 0.782575 6.13485 0.1126 0.882707 O=Cc1ccc(cc1)c1ccc(cc1)C=O 1.766950 9.953842 61.217750 110.553524 59.4508 100.6 TAM_with_aldehyde_dia_150_02-net TAM aldehyde 2 150 dia 2 close-packed 32.80469 27.02288 32.69139 0.127562 699.877 5486.55 0.823125 6.45274 0.06915 0.542089 O=Cc1ccc(cc1)c1ccc(cc1)C=O 2.041581 11.316726 61.590057 104.353601 59.5485 93.0369 TAM_with_aldehyde_dia_150_03-net_max-sym TAM aldehyde 2 150 dia 3 max-symmetry 16.10931 15.47876 16.04290 0.191343 1602.17 8373.29 0.67785 3.54259 0.16515 0.863109 O=Cc1ccc(cc1)c1ccc(cc1)C=O 2.319074 13.277856 82.057511 143.184000 79.7384 129.906 TAM_with_aldehyde_dia_150_03-net TAM aldehyde 2 150 dia 3 close-packed 27.80687 23.31112 27.80687 0.191343 867.455 4533.5 0.753975 3.94043 0.080325 0.419795 O=Cc1ccc(cc1)c1ccc(cc1)C=O 3.223058 16.732432 76.214268 120.806520 72.9912 104.074 TAM_with_aldehyde_dia_150_04-net_max-sym TAM aldehyde 2 150 dia 4 max-symmetry 17.23764 14.63603 16.72209 0.255124 2134.59 8366.88 0.5684 2.22793 0.142275 0.557669 O=Cc1ccc(cc1)c1ccc(cc1)C=O 3.747213 21.214355 111.215750 171.901196 107.469 150.687 TAM_with_aldehyde_dia_150_04-net TAM aldehyde 2 150 dia 4 close-packed 22.74565 19.98300 22.74565 0.255124 1035.22 4057.72 0.686475 2.69075 0.090275 0.353847 O=Cc1ccc(cc1)c1ccc(cc1)C=O 4.507725 22.597969 91.019577 136.796432 86.5119 114.198 TAM_with_aldehyde_dia_150_05-net_max-sym TAM aldehyde 2 150 dia 5 max-symmetry 15.52059 14.87546 15.33599 0.318905 2078.34 6517.1 0.47765 1.49778 0.116625 0.365704 O=Cc1ccc(cc1)c1ccc(cc1)C=O 4.017368 22.423520 111.852112 167.635055 107.835 145.212 TAM_with_aldehyde_dia_150_05-net TAM aldehyde 2 150 dia 5 close-packed 18.22317 16.23096 18.22317 0.318905 1202.22 3769.83 0.6182 1.93851 0.101025 0.316787 O=Cc1ccc(cc1)c1ccc(cc1)C=O 5.744130 28.744369 105.895628 153.190842 100.151 124.446 TAM_with_aldehyde_dia_150_06-net_max-sym TAM aldehyde 2 150 dia 6 max-symmetry 15.58333 14.57295 15.13873 0.382686 1677.16 4382.58 0.43435 1.135 0.10735 0.280517 O=Cc1ccc(cc1)c1ccc(cc1)C=O 4.723002 26.245383 115.903598 164.269534 111.181 138.024 TAM_with_aldehyde_dia_150_06-net TAM aldehyde 2 150 dia 6 close-packed 15.94037 14.55279 15.89134 0.382686 1366.63 3571.15 0.551475 1.44106 0.110875 0.289728 O=Cc1ccc(cc1)c1ccc(cc1)C=O 7.073925 34.827290 121.566100 170.565907 114.492 135.739 TAM_with_aldehyde_dia_150_07-net_max-sym TAM aldehyde 2 150 dia 7 max-symmetry 15.16595 14.67697 15.00989 0.446468 1559.22 3492.36 0.415025 0.929575 0.103375 0.23154 O=Cc1ccc(cc1)c1ccc(cc1)C=O 6.404579 34.644575 132.109765 176.485471 125.705 141.841 TAM_with_aldehyde_dia_150_07-net TAM aldehyde 2 150 dia 7 close-packed 15.49406 14.51201 15.31897 0.446468 1532.62 3432.78 0.483025 1.08188 0.120875 0.270736 O=Cc1ccc(cc1)c1ccc(cc1)C=O 8.533886 41.401259 139.880925 188.401114 131.347 147 TAM_with_aldehyde_dia_150_08-net_max-sym TAM aldehyde 2 150 dia 8 max-symmetry 15.08695 14.63603 14.93582 0.510249 1511.97 2963.2 0.402425 0.788684 0.100425 0.196816 O=Cc1ccc(cc1)c1ccc(cc1)C=O 9.216158 46.094892 148.719056 189.343608 139.503 143.249 TAM_with_aldehyde_dia_150_08-net TAM aldehyde 2 150 dia 8 close-packed 15.34280 14.51201 15.10062 0.510249 1635.98 3206.24 0.41785 0.818914 0.10375 0.203332 O=Cc1ccc(cc1)c1ccc(cc1)C=O 10.361246 49.844028 157.072392 199.689446 146.711 149.845 TAM_with_aldehyde_dia_150_09-net_max-sym TAM aldehyde 2 150 dia 9 max-symmetry 14.96072 14.52762 14.94947 0.57403 1480.35 2578.87 0.3951 0.688292 0.096425 0.167979 O=Cc1ccc(cc1)c1ccc(cc1)C=O 13.506104 60.810837 165.026775 201.935061 151.521 141.124 TAM_with_aldehyde_dia_150 TAM aldehyde 2 150 dia 1 none 37.45867 31.13229 37.32270 0.0637811 534.181 8375.23 0.89085 13.9673 0.056375 0.883883 O=Cc1ccc(cc1)c1ccc(cc1)C=O 1.329090 7.466567 46.453651 85.139117 45.1246 77.6726 TAM_with_aldehyde_dia_151_02-net TAM aldehyde 2 151 dia 2 close-packed 17.90433 13.33491 17.23876 0.316631 1831.84 5785.41 0.53575 1.69203 0.1288 0.406782 O=Cc1cc(OCc2ccccc2)cc(c1O)C=O 4.399390 23.233409 106.429266 159.918523 102.03 136.685 TAM_with_aldehyde_dia_151 TAM aldehyde 2 151 dia 1 none 21.77428 15.69620 21.61464 0.158316 1309.41 8270.86 0.736225 4.65036 0.125325 0.791614 O=Cc1cc(OCc2ccccc2)cc(c1O)C=O 2.232795 12.414738 72.036398 123.868636 69.8036 111.454 TAM_with_aldehyde_dia_152_02-net_max-sym TAM aldehyde 2 152 dia 2 max-symmetry 18.55260 15.84252 17.48549 0.143307 1161.1 8102.15 0.76265 5.32179 0.1189 0.829687 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 1.942792 10.973179 64.670831 114.269225 62.728 103.296 TAM_with_aldehyde_dia_152_02-net TAM aldehyde 2 152 dia 2 close-packed 34.20784 27.26508 34.11846 0.143307 754.678 5266.16 0.79695 5.56114 0.067675 0.472238 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 1.888057 10.396408 57.211953 97.940273 55.3239 87.5439 TAM_with_aldehyde_dia_152_03-net_max-sym TAM aldehyde 2 152 dia 3 max-symmetry 16.38731 12.44950 16.11277 0.214961 1742.28 8105.09 0.6446 2.99869 0.171725 0.798867 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 2.601652 14.891017 87.870028 147.981135 85.2684 133.09 TAM_with_aldehyde_dia_152_03-net TAM aldehyde 2 152 dia 3 close-packed 30.35732 23.51080 29.87425 0.214961 921.205 4285.46 0.71395 3.32131 0.08005 0.372394 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 2.332292 12.649177 64.269091 105.610941 61.9368 92.9618 TAM_with_aldehyde_dia_152_04-net_max-sym TAM aldehyde 2 152 dia 4 max-symmetry 14.92929 11.96264 14.69140 0.286614 2279.83 7954.37 0.530125 1.84961 0.16885 0.58912 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 3.984310 22.958324 115.497052 174.728091 111.513 151.77 TAM_with_aldehyde_dia_152_04-net TAM aldehyde 2 152 dia 4 close-packed 26.00825 20.02764 25.91910 0.286614 1089.38 3800.86 0.63025 2.19895 0.0878 0.306335 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 2.835120 15.181149 71.453597 113.259806 68.6185 98.0787 TAM_with_aldehyde_dia_152_05-net TAM aldehyde 2 152 dia 5 close-packed 21.11534 17.34010 21.00582 0.358268 1255.17 3503.44 0.5458 1.52344 0.0956 0.26684 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 3.316485 17.700166 78.912297 121.061664 75.5958 103.361 TAM_with_aldehyde_dia_152_06-net TAM aldehyde 2 152 dia 6 close-packed 16.43212 12.96048 16.43212 0.429921 1424.16 3312.61 0.46405 1.07938 0.103825 0.241498 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 3.814167 20.361046 86.897823 129.671806 83.0837 109.311 TAM_with_aldehyde_dia_152_07-net TAM aldehyde 2 152 dia 7 close-packed 14.84785 11.64836 14.61266 0.501575 1589.01 3168.05 0.3822 0.762 0.109175 0.217664 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 4.349148 23.384769 96.976170 138.806748 92.627 115.422 TAM_with_aldehyde_dia_152_08-net TAM aldehyde 2 152 dia 8 close-packed 13.19506 11.63637 13.19506 0.573228 1727.07 3012.88 0.2992 0.521956 0.09585 0.167211 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 5.421377 28.985287 106.504279 141.441427 101.083 112.456 TAM_with_aldehyde_dia_152_09-net TAM aldehyde 2 152 dia 9 close-packed 12.64135 11.63637 12.64005 0.644882 1526.09 2366.46 0.2456 0.380845 0.077625 0.120371 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 5.375300 28.296089 97.526082 126.481049 92.1508 98.185 TAM_with_aldehyde_dia_152 TAM aldehyde 2 152 dia 1 none 37.11940 30.21097 36.69700 0.0716535 580.456 8100.88 0.880475 12.2879 0.0587 0.81922 O=Cc1ccc(c(c1)F)Nc1cccc2c1[nH]c(c2C=O)C(C)(C)C 1.423433 7.991810 48.148955 86.953742 46.7255 78.9619 TAM_with_aldehyde_dia_153_02-net_max-sym TAM aldehyde 2 153 dia 2 max-symmetry 14.14612 9.90052 14.14612 0.300547 1981.88 6594.25 0.528175 1.75738 0.1553 0.516725 O=Cc1ccccc1OCCCCCCOc1ccccc1C=O 3.558525 19.709974 107.083520 166.664452 103.525 146.954 TAM_with_aldehyde_dia_153_02-net TAM aldehyde 2 153 dia 2 close-packed 19.70360 13.27910 19.64158 0.300547 1563.6 5202.5 0.56395 1.87641 0.1186 0.394614 O=Cc1ccccc1OCCCCCCOc1ccccc1C=O 4.503014 22.538250 96.190553 145.200289 91.6875 122.662 TAM_with_aldehyde_dia_153_03-net TAM aldehyde 2 153 dia 3 close-packed 13.77455 8.74677 13.77455 0.45082 2045.9 4538.17 0.3722 0.825606 0.1143 0.253538 O=Cc1ccccc1OCCCCCCOc1ccccc1C=O 7.475141 36.832763 132.930436 177.893556 125.455 141.061 TAM_with_aldehyde_dia_153 TAM aldehyde 2 153 dia 1 none 25.72754 19.37313 25.72754 0.150273 1037.14 6901.7 0.76095 5.06377 0.097025 0.645656 O=Cc1ccccc1OCCCCCCOc1ccccc1C=O 2.040292 11.262675 63.710352 109.308267 61.6701 98.0456 TAM_with_aldehyde_dia_154_02-net_max-sym TAM aldehyde 2 154 dia 2 max-symmetry 12.88861 9.21816 12.60350 0.270937 1983.4 7320.54 0.567125 2.0932 0.18255 0.673774 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 3.368935 19.024285 107.568468 170.703765 104.2 151.679 TAM_with_aldehyde_dia_154_02-net TAM aldehyde 2 154 dia 2 close-packed 21.84673 17.72598 21.62800 0.270937 1291.33 4766.16 0.6347 2.34261 0.1044 0.38533 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 4.177127 19.845839 86.565221 133.483549 82.3881 113.638 TAM_with_aldehyde_dia_154_03-net_max-sym TAM aldehyde 2 154 dia 3 max-symmetry 10.53328 8.42236 10.23139 0.406405 2569.99 6323.72 0.3675 0.904271 0.1292 0.31791 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 7.021992 37.984154 153.070405 201.408593 146.048 163.424 TAM_with_aldehyde_dia_154_03-net TAM aldehyde 2 154 dia 3 close-packed 16.92233 13.70313 16.91142 0.406405 1513.17 3723.32 0.493675 1.21474 0.110625 0.272204 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 6.721226 28.412311 102.875722 148.379252 96.1545 119.967 TAM_with_aldehyde_dia_154_04-net_max-sym TAM aldehyde 2 154 dia 4 max-symmetry 10.11522 7.09127 9.76269 0.541873 2202.65 4064.88 0.22675 0.418456 0.07955 0.146806 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 12.540312 56.674439 152.548805 183.632345 140.008 126.958 TAM_with_aldehyde_dia_154_04-net TAM aldehyde 2 154 dia 4 close-packed 12.96853 9.25811 12.75304 0.541873 1731.39 3195.2 0.34955 0.645077 0.111075 0.204983 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 9.542495 38.544757 121.725702 162.448653 112.183 123.904 TAM_with_aldehyde_dia_154_05-net_max-sym TAM aldehyde 2 154 dia 5 max-symmetry 8.51011 7.31526 8.51011 0.677341 1886.85 2785.68 0.158775 0.234409 0.050525 0.0745931 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 20.063365 75.904162 151.697463 170.516261 131.634 94.6121 TAM_with_aldehyde_dia_154_05-net TAM aldehyde 2 154 dia 5 close-packed 10.57298 7.92049 8.81501 0.677341 1844.59 2723.27 0.21255 0.3138 0.0743 0.109694 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 13.817905 54.155572 137.802678 163.870878 123.985 109.715 TAM_with_aldehyde_dia_154_06-net TAM aldehyde 2 154 dia 6 close-packed 8.52704 7.92049 8.46074 0.81281 1445.87 1778.85 0.120775 0.14859 0.0391 0.0481047 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 19.089448 63.102446 120.943686 136.846924 101.854 73.7445 TAM_with_aldehyde_dia_154 TAM aldehyde 2 154 dia 1 none 26.12725 21.26647 26.12725 0.135468 1001.6 7393.6 0.78295 5.77958 0.09885 0.729691 O=Cc1cccc2c1C1c3ccccc3C2c2c1cccc2C=O 2.047349 11.324371 64.536902 110.471536 62.4896 99.1472 TAM_with_aldehyde_dia_155_02-net_max-sym TAM aldehyde 2 155 dia 2 max-symmetry 11.84891 8.75363 11.62993 0.28249 2073.56 7340.29 0.53735 1.90219 0.177875 0.629669 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 3.207179 18.161884 105.206607 167.463055 101.999 149.301 TAM_with_aldehyde_dia_155_02-net TAM aldehyde 2 155 dia 2 close-packed 21.54424 16.54669 21.53719 0.28249 1351.96 4785.87 0.603675 2.13698 0.105525 0.373554 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 3.477645 17.785729 82.796124 129.569526 79.3185 111.784 TAM_with_aldehyde_dia_155_03-net_max-sym TAM aldehyde 2 155 dia 3 max-symmetry 10.55197 7.86104 10.55197 0.423734 2673.29 6308.88 0.326925 0.771533 0.10365 0.244611 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 7.068812 38.337412 149.863304 193.316713 142.794 154.979 TAM_with_aldehyde_dia_155_03-net TAM aldehyde 2 155 dia 3 close-packed 15.49148 12.22462 15.32504 0.423734 1636.61 3862.34 0.437875 1.03337 0.1043 0.246145 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 5.806924 26.320500 100.749534 145.998984 94.9426 119.678 TAM_with_aldehyde_dia_155_04-net_max-sym TAM aldehyde 2 155 dia 4 max-symmetry 9.29474 6.68063 8.63912 0.564979 2150.02 3805.49 0.18325 0.324348 0.0533 0.0943398 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 10.395995 51.887811 146.822863 175.350947 136.427 123.463 TAM_with_aldehyde_dia_155_04-net TAM aldehyde 2 155 dia 4 close-packed 11.66078 7.67175 11.43537 0.564979 1909.32 3379.46 0.279475 0.494664 0.0922 0.163192 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 8.559851 37.546016 122.441372 158.508405 113.882 120.962 TAM_with_aldehyde_dia_155_05-net_max-sym TAM aldehyde 2 155 dia 5 max-symmetry 8.25639 6.45366 8.25630 0.706224 1748.27 2475.51 0.112475 0.159263 0.021275 0.030125 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 13.962532 54.940771 119.319451 137.356403 105.357 82.4156 TAM_with_aldehyde_dia_155_05-net TAM aldehyde 2 155 dia 5 close-packed 9.51853 6.39226 8.10529 0.706224 1879.96 2661.98 0.131975 0.186874 0.0307 0.0434706 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 13.628521 56.244245 127.255024 146.685533 113.627 90.4413 TAM_with_aldehyde_dia_155 TAM aldehyde 2 155 dia 1 none 26.42018 21.37939 26.08765 0.141245 1047.36 7415.23 0.7674 5.43312 0.09805 0.694185 O=Cc1c2CCc3cc(C)c(c(c3CCc2cc(c1C)C)C=O)C 1.940400 10.756028 62.814277 108.546247 60.8739 97.7902 TAM_with_aldehyde_dia_156_02-net_max-sym TAM aldehyde 2 156 dia 2 max-symmetry 25.62764 20.73173 25.59778 0.0908399 788.016 8674.78 0.8455 9.30759 0.085875 0.945345 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 1.468269 8.394939 50.830145 92.661312 49.3619 84.2664 TAM_with_aldehyde_dia_156_02-net TAM aldehyde 2 156 dia 2 close-packed 43.21294 34.76582 43.21294 0.0908399 528.926 5822.62 0.866525 9.53904 0.0504 0.554822 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 1.517083 8.627797 49.295040 87.187600 47.778 78.5598 TAM_with_aldehyde_dia_156_03-net_max-sym TAM aldehyde 2 156 dia 3 max-symmetry 21.49326 17.16114 21.34938 0.13626 1182.51 8678.37 0.763975 5.60675 0.123075 0.903238 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 1.748277 10.141822 61.162180 110.520017 59.4139 100.378 TAM_with_aldehyde_dia_156_03-net TAM aldehyde 2 156 dia 3 close-packed 39.38345 30.90965 39.11753 0.13626 664.228 4874.72 0.811725 5.95719 0.059075 0.433547 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 1.959138 10.910194 56.862930 96.321493 54.9038 85.4113 TAM_with_aldehyde_dia_156_04-net_max-sym TAM aldehyde 2 156 dia 4 max-symmetry 19.09055 16.67322 18.51280 0.18168 1565.66 8617.7 0.68955 3.79541 0.159675 0.878882 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 2.112308 12.431001 75.050864 131.219275 72.9386 118.788 TAM_with_aldehyde_dia_156_04-net TAM aldehyde 2 156 dia 4 close-packed 35.67069 28.12835 35.00898 0.18168 799.226 4399.09 0.759075 4.17809 0.066525 0.366166 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 2.438861 13.465102 64.346529 104.920887 61.9077 91.4558 TAM_with_aldehyde_dia_156_05-net_max-sym TAM aldehyde 2 156 dia 5 max-symmetry 18.95622 15.41772 18.95622 0.2271 1967.98 8665.69 0.613925 2.70333 0.157675 0.694299 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 2.779604 16.583626 92.665370 150.367406 89.8858 133.784 TAM_with_aldehyde_dia_156_05-net TAM aldehyde 2 156 dia 5 close-packed 32.00391 24.49273 31.72092 0.2271 933.528 4110.65 0.704825 3.10359 0.07395 0.325628 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 2.988778 16.037020 71.735227 113.535843 68.7464 97.4988 TAM_with_aldehyde_dia_156_06-net_max-sym TAM aldehyde 2 156 dia 6 max-symmetry 17.09063 16.03536 17.09063 0.27252 2124.37 7795.31 0.538525 1.9761 0.13475 0.49446 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 3.679078 21.156284 103.124970 157.305018 99.4459 136.149 TAM_with_aldehyde_dia_156_06-net TAM aldehyde 2 156 dia 6 close-packed 28.08313 21.88067 27.98802 0.27252 1068.83 3922.03 0.6526 2.39469 0.08275 0.303648 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 3.615195 18.660055 79.162750 122.191946 75.5476 103.532 TAM_with_aldehyde_dia_156_07-net_max-sym TAM aldehyde 2 156 dia 7 max-symmetry 17.69836 15.29045 15.92773 0.31794 2033.96 6397.3 0.49055 1.5429 0.118725 0.37342 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 4.325802 23.849017 105.164700 155.263321 100.839 131.414 TAM_with_aldehyde_dia_156_07-net TAM aldehyde 2 156 dia 7 close-packed 23.81946 20.86010 23.78340 0.31794 1202.86 3783.29 0.60045 1.88857 0.090175 0.283623 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 4.212208 21.301193 86.803231 131.071026 82.591 109.77 TAM_with_aldehyde_dia_156_08-net_max-sym TAM aldehyde 2 156 dia 8 max-symmetry 16.33092 15.80353 16.33092 0.36336 1947.18 5358.84 0.453075 1.24691 0.108775 0.299359 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 5.379770 27.877469 110.353357 157.303595 104.974 129.426 TAM_with_aldehyde_dia_156_08-net TAM aldehyde 2 156 dia 8 close-packed 21.19871 20.53293 21.19871 0.36336 1336.01 3676.82 0.547525 1.50684 0.095925 0.263995 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 4.827109 24.033531 94.783001 140.312867 89.9559 116.279 TAM_with_aldehyde_dia_156_09-net_max-sym TAM aldehyde 2 156 dia 9 max-symmetry 16.39852 15.37645 16.39852 0.408779 1834.81 4488.5 0.4262 1.04262 0.101175 0.247505 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 5.911855 29.995962 114.103528 159.858347 108.192 129.862 TAM_with_aldehyde_dia_156_09-net TAM aldehyde 2 156 dia 9 close-packed 21.08246 20.21239 21.06952 0.408779 1471.15 3598.89 0.4954 1.2119 0.10185 0.249156 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 5.498259 27.057837 103.761355 149.981340 98.2631 122.924 TAM_with_aldehyde_dia_156_10-net TAM aldehyde 2 156 dia 10 close-packed 20.63287 20.20960 20.58672 0.454199 1578.73 3475.86 0.441 0.970939 0.095425 0.210095 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 6.557175 31.279425 112.503065 156.838431 105.946 125.559 TAM_with_aldehyde_dia_156_11-net TAM aldehyde 2 156 dia 11 close-packed 20.44496 20.20960 20.44496 0.499619 1498.92 3000.13 0.40975 0.820124 0.0866 0.173332 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 7.368274 33.858633 114.566722 155.771669 107.198 121.913 TAM_with_aldehyde_dia_156 TAM aldehyde 2 156 dia 1 none 44.02882 36.86411 44.02882 0.0454199 394.236 8679.8 0.92165 20.2917 0.043575 0.95938 O=Cc1ccc(cc1)OCCOC1OCCOC1OCCOc1ccc(cc1)C=O 1.191853 6.762715 41.546120 76.812840 40.3543 70.0501 TAM_with_aldehyde_dia_157_02-net_max-sym TAM aldehyde 2 157 dia 2 max-symmetry 13.51152 10.56695 13.06093 0.2648 2000.92 7556.34 0.561825 2.1217 0.170975 0.645676 O=Cc1[nH]c(c(c1C)C)C=O 3.277091 18.301951 107.197921 170.346625 103.921 152.045 TAM_with_aldehyde_dia_157_02-net TAM aldehyde 2 157 dia 2 close-packed 18.46532 14.30774 18.46532 0.2648 1636.3 6179.39 0.596775 2.25368 0.134875 0.509347 O=Cc1[nH]c(c(c1C)C)C=O 3.829433 20.261763 97.005486 150.176309 93.1761 129.915 TAM_with_aldehyde_dia_157_03-net TAM aldehyde 2 157 dia 3 close-packed 13.57033 8.31438 13.35894 0.3972 2097.86 5281.63 0.4265 1.07377 0.137325 0.345733 O=Cc1[nH]c(c(c1C)C)C=O 6.444027 33.569360 136.349402 186.305101 129.905 152.736 TAM_with_aldehyde_dia_157_04-net TAM aldehyde 2 157 dia 4 close-packed 11.07558 8.24945 10.85893 0.5296 2188.53 4132.42 0.29345 0.554097 0.097875 0.184809 O=Cc1[nH]c(c(c1C)C)C=O 10.500136 53.615913 160.606612 193.004956 150.106 139.389 TAM_with_aldehyde_dia_157 TAM aldehyde 2 157 dia 1 none 22.04176 19.25455 21.92547 0.1324 1078.95 8149.17 0.773425 5.84158 0.1073 0.810423 O=Cc1[nH]c(c(c1C)C)C=O 1.892777 10.765457 62.584058 110.278515 60.6913 99.5131 TAM_with_aldehyde_dia_158_02-net_max-sym TAM aldehyde 2 158 dia 2 max-symmetry 14.00088 11.19766 13.26779 0.290616 1860.13 6400.64 0.599775 2.06381 0.163725 0.563373 O=Cc1cc(C=O)cc(c1)Br 3.067815 17.133126 101.923797 166.354326 98.856 149.221 TAM_with_aldehyde_dia_158_02-net TAM aldehyde 2 158 dia 2 close-packed 20.42932 15.10157 20.04533 0.290616 1423.93 4899.69 0.6275 2.15921 0.11085 0.381432 O=Cc1cc(C=O)cc(c1)Br 3.251090 17.018412 84.236438 134.970575 80.9853 117.952 TAM_with_aldehyde_dia_158_03-net TAM aldehyde 2 158 dia 3 close-packed 16.59064 11.91259 16.23979 0.435924 1769.36 4058.88 0.46895 1.07576 0.117925 0.270518 O=Cc1cc(C=O)cc(c1)Br 5.689359 26.897836 108.037692 157.758756 102.348 130.861 TAM_with_aldehyde_dia_158_04-net TAM aldehyde 2 158 dia 4 close-packed 11.90464 9.37531 11.46113 0.581231 2036.75 3504.2 0.317775 0.546727 0.1107 0.190458 O=Cc1cc(C=O)cc(c1)Br 8.966645 39.727541 133.115078 173.563869 124.148 133.836 TAM_with_aldehyde_dia_158 TAM aldehyde 2 158 dia 1 none 23.95780 19.75815 23.95780 0.145308 1004.38 6912.06 0.791075 5.44413 0.0934 0.642773 O=Cc1cc(C=O)cc(c1)Br 1.814628 10.239785 60.873589 108.223210 59.059 97.9834 TAM_with_aldehyde_dia_159_02-net_max-sym TAM aldehyde 2 159 dia 2 max-symmetry 13.29721 11.14287 13.29721 0.232684 1774.38 7625.72 0.62605 2.69056 0.167175 0.718465 O=Cc1cc(C=O)cc(c1)F 2.595251 14.563760 90.363739 154.377003 87.7685 139.813 TAM_with_aldehyde_dia_159_02-net TAM aldehyde 2 159 dia 2 close-packed 21.63977 17.26925 21.58335 0.232684 1259.58 5413.26 0.668275 2.87203 0.1044 0.448678 O=Cc1cc(C=O)cc(c1)F 2.648170 14.235750 75.160372 123.548114 72.5122 109.312 TAM_with_aldehyde_dia_159_03-net_max-sym TAM aldehyde 2 159 dia 3 max-symmetry 11.76219 8.45969 11.55614 0.349025 2633.76 7546.05 0.439175 1.25829 0.163925 0.469665 O=Cc1cc(C=O)cc(c1)F 5.079734 28.481630 137.766132 192.276182 132.686 163.795 TAM_with_aldehyde_dia_159_03-net TAM aldehyde 2 159 dia 3 close-packed 18.09358 13.38971 18.07343 0.349025 1582.46 4533.94 0.5204 1.49101 0.10985 0.314733 O=Cc1cc(C=O)cc(c1)F 4.219487 21.037313 92.140608 141.007231 87.9211 119.97 TAM_with_aldehyde_dia_159_04-net_max-sym TAM aldehyde 2 159 dia 4 max-symmetry 10.20923 7.75311 10.20923 0.465367 2714.62 5833.29 0.2965 0.637131 0.099175 0.213111 O=Cc1cc(C=O)cc(c1)F 8.958058 46.720390 159.788634 199.437852 150.831 152.717 TAM_with_aldehyde_dia_159_04-net TAM aldehyde 2 159 dia 4 close-packed 13.52534 10.06879 13.52385 0.465367 1870.98 4020.44 0.378775 0.813927 0.110875 0.238253 O=Cc1cc(C=O)cc(c1)F 6.110685 29.059810 112.209943 157.606517 106.099 128.547 TAM_with_aldehyde_dia_159_05-net_max-sym TAM aldehyde 2 159 dia 5 max-symmetry 8.95677 7.91083 8.95677 0.581709 2300.07 3953.99 0.2007 0.345018 0.0607 0.104348 O=Cc1cc(C=O)cc(c1)F 10.763898 49.459186 143.567831 175.793910 132.804 126.335 TAM_with_aldehyde_dia_159_05-net TAM aldehyde 2 159 dia 5 close-packed 11.27448 6.96892 10.98905 0.581709 2113.95 3634.03 0.23945 0.411632 0.0773 0.132884 O=Cc1cc(C=O)cc(c1)F 9.094479 42.602322 131.121769 162.527254 122.027 119.925 TAM_with_aldehyde_dia_159 TAM aldehyde 2 159 dia 1 none 24.36917 20.76280 24.16544 0.116342 914.213 7857.99 0.810775 6.9689 0.08815 0.757681 O=Cc1cc(C=O)cc(c1)F 1.680420 9.587748 56.949079 102.293159 55.2687 92.7054 TAM_with_aldehyde_dia_160_02-net_max-sym TAM aldehyde 2 160 dia 2 max-symmetry 13.60247 11.08944 13.18353 0.256438 1887.34 7359.86 0.5973 2.32922 0.1626 0.634072 O=Cc1cc(C=O)cc(c1)Cl 2.934705 16.515904 99.423390 163.866400 96.4887 147.35 TAM_with_aldehyde_dia_160_02-net TAM aldehyde 2 160 dia 2 close-packed 20.85501 14.69643 20.85501 0.256438 1382.63 5391.66 0.6372 2.48481 0.1116 0.435193 O=Cc1cc(C=O)cc(c1)Cl 3.014616 16.096440 82.377152 132.807181 79.3625 116.711 TAM_with_aldehyde_dia_160_03-net_max-sym TAM aldehyde 2 160 dia 3 max-symmetry 11.93147 10.54682 11.74832 0.384657 2248.99 5846.76 0.439975 1.14381 0.155 0.402957 O=Cc1cc(C=O)cc(c1)Cl 5.274219 29.259698 140.946865 196.132796 135.673 166.873 TAM_with_aldehyde_dia_160_03-net TAM aldehyde 2 160 dia 3 close-packed 17.09882 11.63914 17.09882 0.384657 1714.89 4458.25 0.481075 1.25066 0.117775 0.306182 O=Cc1cc(C=O)cc(c1)Cl 4.676303 24.014319 103.473938 153.552986 98.7976 129.539 TAM_with_aldehyde_dia_160_04-net TAM aldehyde 2 160 dia 4 close-packed 12.05607 8.46166 11.95476 0.512875 2002.13 3903.74 0.331025 0.64543 0.112175 0.218718 O=Cc1cc(C=O)cc(c1)Cl 7.009577 34.458282 127.905169 170.111226 120.896 135.653 TAM_with_aldehyde_dia_160_05-net TAM aldehyde 2 160 dia 5 close-packed 9.74730 6.60125 9.74730 0.641094 2080.65 3245.47 0.19455 0.303466 0.0644 0.100453 O=Cc1cc(C=O)cc(c1)Cl 10.995813 51.896742 138.587337 165.025007 127.592 113.128 TAM_with_aldehyde_dia_160 TAM aldehyde 2 160 dia 1 none 23.72157 18.34037 23.69518 0.128219 997.34 7778.42 0.794325 6.19507 0.094325 0.735656 O=Cc1cc(C=O)cc(c1)Cl 1.792114 10.161900 60.320347 107.236734 58.5282 97.0748 TAM_with_aldehyde_dia_161_02-net TAM aldehyde 2 161 dia 2 close-packed 14.43716 9.50515 14.03322 0.387775 2186.07 5637.48 0.4282 1.10425 0.1262 0.325447 O=Cc1c(C)sc(c1C=O)C 6.290838 31.722625 132.232172 184.824016 125.941 153.101 TAM_with_aldehyde_dia_161_03-net TAM aldehyde 2 161 dia 3 close-packed 9.41383 5.61954 9.30465 0.581662 2449.89 4211.88 0.19475 0.334816 0.056275 0.0967486 O=Cc1c(C)sc(c1C=O)C 13.550046 62.051702 160.643807 188.886960 147.094 126.835 TAM_with_aldehyde_dia_161 TAM aldehyde 2 161 dia 1 none 19.41319 15.96900 19.23113 0.193887 1335.23 6886.6 0.699125 3.60583 0.124475 0.641996 O=Cc1c(C)sc(c1C=O)C 2.346797 13.393932 75.507208 129.150393 73.1604 115.756 TAM_with_aldehyde_dia_162_02-net_max-sym TAM aldehyde 2 162 dia 2 max-symmetry 11.16327 7.14679 9.82991 0.604418 2495.71 4129.11 0.34415 0.569391 0.1339 0.221536 O=Cc1csc(c1c1c(Br)scc1C=O)Br 7.069420 38.383103 158.423589 204.552524 151.354 166.169 TAM_with_aldehyde_dia_162_02-net TAM aldehyde 2 162 dia 2 close-packed 14.39683 8.62799 14.16010 0.604418 2262.95 3744.02 0.36495 0.603804 0.1293 0.213925 O=Cc1csc(c1c1c(Br)scc1C=O)Br 7.352885 37.494858 145.621878 193.130079 138.269 155.635 TAM_with_aldehyde_dia_162 TAM aldehyde 2 162 dia 1 none 19.46418 15.67153 18.63581 0.302209 1401.24 4636.67 0.66315 2.19434 0.117 0.38715 O=Cc1csc(c1c1c(Br)scc1C=O)Br 2.747539 15.198770 83.025618 137.802789 80.2781 122.604 TAM_with_aldehyde_dia_163_02-net TAM aldehyde 2 163 dia 2 close-packed 13.93982 8.43245 13.93982 0.437555 2442.75 5582.72 0.38115 0.87109 0.120775 0.276022 O=Cc1cc(OC)c2c(c1c1c(C=O)cc(c3c1OCO3)OC)OCO2 7.242442 37.579587 147.036596 194.851366 139.794 157.272 TAM_with_aldehyde_dia_163 TAM aldehyde 2 163 dia 1 none 20.62591 16.59077 20.57573 0.218778 1511.43 6908.52 0.67095 3.06681 0.126475 0.578099 O=Cc1cc(OC)c2c(c1c1c(C=O)cc(c3c1OCO3)OC)OCO2 3.016209 16.145485 83.065971 133.390037 80.0498 117.245 TAM_with_aldehyde_dia_164_02-net_max-sym TAM aldehyde 2 164 dia 2 max-symmetry 16.42777 13.19609 15.83489 0.16628 1328.64 7990.35 0.7242 4.3553 0.1351 0.812483 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 2.067962 11.626905 70.328303 124.171800 68.2603 112.545 TAM_with_aldehyde_dia_164_02-net TAM aldehyde 2 164 dia 2 close-packed 30.34028 22.93871 30.13690 0.16628 882.995 5310.28 0.765275 4.60232 0.0799 0.480514 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 2.160396 11.802322 64.094757 107.468980 61.9344 95.6667 TAM_with_aldehyde_dia_164_03-net_max-sym TAM aldehyde 2 164 dia 3 max-symmetry 14.10298 13.33279 14.10298 0.24942 1992.28 7987.62 0.588025 2.35757 0.1846 0.740116 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 2.980088 17.017534 101.031663 164.519692 98.0516 147.502 TAM_with_aldehyde_dia_164_03-net TAM aldehyde 2 164 dia 3 close-packed 24.78694 18.97313 24.42302 0.24942 1096.3 4395.4 0.67095 2.69004 0.087425 0.350513 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 3.083123 16.234441 76.611164 121.481842 73.528 105.247 TAM_with_aldehyde_dia_164_04-net_max-sym TAM aldehyde 2 164 dia 4 max-symmetry 15.30057 10.88252 15.00083 0.332561 2605.46 7834.53 0.4464 1.34231 0.127475 0.383314 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 5.242880 29.510707 133.273443 188.552242 128.031 159.042 TAM_with_aldehyde_dia_164_04-net TAM aldehyde 2 164 dia 4 close-packed 19.15162 16.61226 19.07376 0.332561 1307.71 3932.26 0.5763 1.73292 0.099475 0.299118 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 4.113934 20.890348 89.237708 135.097552 85.1238 114.207 TAM_with_aldehyde_dia_164_05-net_max-sym TAM aldehyde 2 164 dia 5 max-symmetry 12.31541 12.07411 12.31541 0.415701 2261.04 5439.1 0.353325 0.84995 0.10325 0.248376 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 6.866084 36.108450 135.678834 182.730439 128.813 146.622 TAM_with_aldehyde_dia_164_05-net TAM aldehyde 2 164 dia 5 close-packed 15.66749 11.83598 14.96105 0.415701 1522.91 3663.48 0.48235 1.16033 0.108125 0.260103 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 5.112071 25.783393 102.931206 149.820013 97.8191 124.037 TAM_with_aldehyde_dia_164_06-net_max-sym TAM aldehyde 2 164 dia 6 max-symmetry 11.70774 11.11091 11.70774 0.498841 1902.64 3814.11 0.317275 0.636024 0.095025 0.190492 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 9.188808 45.127776 143.924979 182.545197 134.736 137.417 TAM_with_aldehyde_dia_164_06-net TAM aldehyde 2 164 dia 6 close-packed 13.81952 11.49194 13.81952 0.498841 1724.41 3456.84 0.389675 0.781161 0.1083 0.217103 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 6.223677 31.435712 120.000197 164.549906 113.777 133.114 TAM_with_aldehyde_dia_164_07-net TAM aldehyde 2 164 dia 7 close-packed 12.86317 11.49194 12.80108 0.581981 1785.82 3068.52 0.30185 0.518659 0.084725 0.14558 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 8.139078 40.075192 131.587153 167.340874 123.448 127.266 TAM_with_aldehyde_dia_164 TAM aldehyde 2 164 dia 1 none 33.72185 27.74319 33.15398 0.0831402 664.154 7988.37 0.8611 10.3572 0.067275 0.809176 O=Cc1cc(ccc1O)C(c1ccc(c(c1)C=O)O)(C)C 1.483110 8.262161 50.542776 91.056580 49.0597 82.7944 TAM_with_aldehyde_dia_165_02-net_max-sym TAM aldehyde 2 165 dia 2 max-symmetry 18.61415 14.93604 17.81355 0.161073 1287.77 7994.95 0.72965 4.52994 0.1331 0.826334 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccccc1 2.024423 11.495515 69.780278 123.805129 67.7559 112.31 TAM_with_aldehyde_dia_165_02-net TAM aldehyde 2 165 dia 2 close-packed 27.52739 23.21381 27.52739 0.161073 935.041 5805.08 0.761125 4.72535 0.084575 0.525073 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccccc1 2.171027 11.868453 63.366269 106.632347 61.1952 94.7639 TAM_with_aldehyde_dia_165_03-net_max-sym TAM aldehyde 2 165 dia 3 max-symmetry 15.64788 11.63472 15.64788 0.241609 1911.04 7909.62 0.59395 2.45831 0.1784 0.738382 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccccc1 2.813976 16.158665 96.746826 160.056240 93.9329 143.898 TAM_with_aldehyde_dia_165 TAM aldehyde 2 165 dia 1 none 30.69615 26.64219 30.69615 0.0805364 671.146 8333.45 0.8621 10.7045 0.071175 0.883761 O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccccc1 1.454969 8.118785 49.975146 90.570748 48.5202 82.452 TAM_with_aldehyde_dia_166_02-net_max-sym TAM aldehyde 2 166 dia 2 max-symmetry 9.41163 7.98119 9.40464 0.377467 2490.22 6597.19 0.41735 1.10566 0.1609 0.426262 O=CC(c1ccnnc1)C=O 4.321559 24.267582 130.131420 185.966709 125.81 161.699 TAM_with_aldehyde_dia_166_02-net TAM aldehyde 2 166 dia 2 close-packed 15.03565 10.41550 14.61729 0.377467 1791.82 4746.95 0.463075 1.22679 0.122275 0.323935 O=CC(c1ccnnc1)C=O 3.792270 20.212000 100.024725 152.030916 96.2325 131.819 TAM_with_aldehyde_dia_166_03-net TAM aldehyde 2 166 dia 3 close-packed 10.31569 6.35241 9.50804 0.566201 2128.97 3760.09 0.230225 0.406613 0.07095 0.125309 O=CC(c1ccnnc1)C=O 7.523796 38.286071 130.123312 161.409137 122.6 123.123 TAM_with_aldehyde_dia_166 TAM aldehyde 2 166 dia 1 none 20.78946 16.59299 20.75048 0.188734 1265.35 6704.44 0.708075 3.75171 0.114625 0.607337 O=CC(c1ccnnc1)C=O 2.034437 11.735681 67.151746 117.801634 65.1173 106.066 TAM_with_aldehyde_dia_167_02-net TAM aldehyde 2 167 dia 2 close-packed 16.98149 12.43683 16.54558 0.284832 1826.26 6411.7 0.578925 2.03251 0.140525 0.493361 O=Cc1cc(C=O)c(c(c1)[N+](=O)[O-])O 3.999910 20.957457 103.973083 161.802086 99.9732 140.845 TAM_with_aldehyde_dia_167 TAM aldehyde 2 167 dia 1 none 23.10737 18.09441 21.57544 0.142416 1068.27 7501.03 0.7778 5.46146 0.101225 0.710769 O=Cc1cc(C=O)c(c(c1)[N+](=O)[O-])O 1.930734 10.909663 64.168518 112.784252 62.2378 101.875 TAM_with_aldehyde_dia_168_02-net_max-sym TAM aldehyde 2 168 dia 2 max-symmetry 13.69142 10.99040 13.07921 0.249378 1879.52 7536.84 0.593375 2.37942 0.16995 0.681495 O=Cc1cc(C=O)c(c(c1)C)O 3.032706 16.959332 100.859274 165.130072 97.8266 148.171 TAM_with_aldehyde_dia_168_02-net TAM aldehyde 2 168 dia 2 close-packed 20.81905 14.96954 20.70693 0.249378 1391.24 5578.84 0.6319 2.5339 0.111925 0.448816 O=Cc1cc(C=O)c(c(c1)C)O 3.092848 16.318672 81.494337 130.948264 78.4015 114.63 TAM_with_aldehyde_dia_168_03-net_max-sym TAM aldehyde 2 168 dia 3 max-symmetry 12.09915 10.80499 11.66237 0.374067 2168.63 5797.42 0.44175 1.18094 0.151125 0.404005 O=Cc1cc(C=O)c(c(c1)C)O 5.281592 29.033101 138.859417 193.498382 133.578 164.465 TAM_with_aldehyde_dia_168_03-net TAM aldehyde 2 168 dia 3 close-packed 17.18223 12.09037 16.64433 0.374067 1720.11 4598.39 0.472925 1.26428 0.11055 0.295535 O=Cc1cc(C=O)c(c(c1)C)O 5.050305 24.656305 101.052329 149.248726 96.002 124.592 TAM_with_aldehyde_dia_168_04-net TAM aldehyde 2 168 dia 4 close-packed 12.67156 9.16978 12.26517 0.498756 1982.82 3975.54 0.32355 0.648714 0.09885 0.198193 O=Cc1cc(C=O)c(c(c1)C)O 7.626440 35.050959 122.299480 163.264598 114.673 128.214 TAM_with_aldehyde_dia_168 TAM aldehyde 2 168 dia 1 none 23.94659 18.52792 23.94659 0.124689 1000.89 8027.12 0.790625 6.34077 0.100975 0.809814 O=Cc1cc(C=O)c(c(c1)C)O 1.826490 10.335340 60.992960 107.953654 59.1665 97.6183 TAM_with_aldehyde_dia_169_02-net TAM aldehyde 2 169 dia 2 close-packed 11.68909 7.65080 11.68909 0.501952 2087.82 4159.4 0.30655 0.610715 0.09265 0.184579 O=CC(=C(c1ccccc1)NC1CCCCC1)C=O 7.444773 35.751182 130.178813 169.772775 122.734 134.022 TAM_with_aldehyde_dia_169 TAM aldehyde 2 169 dia 1 none 17.76808 14.17218 17.76808 0.250976 1500.56 5978.87 0.617275 2.4595 0.1262 0.502836 O=CC(=C(c1ccccc1)NC1CCCCC1)C=O 2.607641 14.696749 80.515132 133.977172 77.9075 119.28 TAM_with_aldehyde_dia_170_02-net_max-sym TAM aldehyde 2 170 dia 2 max-symmetry 21.00994 16.15766 21.00985 0.135634 1204.94 8883.79 0.75535 5.56903 0.125175 0.922889 O=Cc1[nH]c(c(c1C)CCCCCCc1c(C)[nH]c(c1C)C=O)C 1.895871 10.641207 62.555997 110.397334 60.6601 99.7561 TAM_with_aldehyde_dia_170_02-net TAM aldehyde 2 170 dia 2 close-packed 32.87193 25.44792 32.87193 0.135634 794.855 5860.3 0.795975 5.86855 0.07315 0.539319 O=Cc1[nH]c(c(c1C)CCCCCCc1c(C)[nH]c(c1C)C=O)C 2.328647 12.293177 60.893716 101.782352 58.5651 89.4892 TAM_with_aldehyde_dia_170_03-net_max-sym TAM aldehyde 2 170 dia 3 max-symmetry 17.63462 16.07063 17.43822 0.203451 1738.84 8546.74 0.632775 3.11021 0.15685 0.770948 O=Cc1[nH]c(c(c1C)CCCCCCc1c(C)[nH]c(c1C)C=O)C 2.653240 14.894812 83.110945 138.479189 80.4577 123.584 TAM_with_aldehyde_dia_170_04-net_max-sym TAM aldehyde 2 170 dia 4 max-symmetry 16.37618 14.15801 16.37618 0.271268 2043.04 7531.45 0.523925 1.93139 0.1392 0.513146 O=Cc1[nH]c(c(c1C)CCCCCCc1c(C)[nH]c(c1C)C=O)C 3.320890 18.794423 98.230403 153.096094 94.9095 134.302 TAM_with_aldehyde_dia_170_05-net_max-sym TAM aldehyde 2 170 dia 5 max-symmetry 15.67417 14.91086 15.67417 0.339085 1986.49 5858.39 0.45265 1.33492 0.13095 0.386187 O=Cc1[nH]c(c(c1C)CCCCCCc1c(C)[nH]c(c1C)C=O)C 4.684882 25.869468 112.528305 161.488885 107.843 135.619 TAM_with_aldehyde_dia_170 TAM aldehyde 2 170 dia 1 none 36.36884 29.55049 36.27233 0.067817 604.846 8918.8 0.877825 12.944 0.062275 0.918281 O=Cc1[nH]c(c(c1C)CCCCCCc1c(C)[nH]c(c1C)C=O)C 1.388397 7.812013 47.014647 84.862332 45.6262 77.0503 TAM_with_aldehyde_dia_171_02-net_max-sym TAM aldehyde 2 171 dia 2 max-symmetry 16.84856 14.88875 16.72220 0.174551 1317.45 7547.61 0.7301 4.18272 0.1289 0.738464 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 2.160081 12.165276 74.326347 131.475708 72.1663 119.31 TAM_with_aldehyde_dia_171_02-net TAM aldehyde 2 171 dia 2 close-packed 27.81574 22.66550 27.81574 0.174551 899.635 5153.98 0.766625 4.39197 0.080975 0.463903 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 2.349290 12.973793 69.956898 116.529066 67.6076 103.555 TAM_with_aldehyde_dia_171_03-net_max-sym TAM aldehyde 2 171 dia 3 max-symmetry 15.93714 14.63223 15.85021 0.261827 1860.1 7104.32 0.604025 2.30696 0.15765 0.602115 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 3.445063 19.428146 107.690868 172.168676 104.246 152.741 TAM_with_aldehyde_dia_171_03-net TAM aldehyde 2 171 dia 3 close-packed 23.64485 18.85112 23.12611 0.261827 1136.75 4341.59 0.6716 2.56505 0.096125 0.367132 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 3.363938 18.185580 87.181299 136.248789 83.8174 118.063 TAM_with_aldehyde_dia_171_04-net_max-sym TAM aldehyde 2 171 dia 4 max-symmetry 15.77381 14.20707 15.77380 0.349103 2062.97 5909.36 0.493175 1.41269 0.138625 0.397089 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 5.206776 28.192584 130.841843 187.997385 125.635 159.805 TAM_with_aldehyde_dia_171_04-net TAM aldehyde 2 171 dia 4 close-packed 19.01107 15.05782 18.66484 0.349103 1373.16 3933.4 0.5747 1.64622 0.107425 0.307717 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 4.443207 23.830481 104.942443 156.323451 100.499 132.493 TAM_with_aldehyde_dia_171_05-net_max-sym TAM aldehyde 2 171 dia 5 max-symmetry 15.21796 14.58887 15.11949 0.436379 2061.64 4724.43 0.41145 0.942874 0.113625 0.260382 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 6.225453 34.272320 143.832423 194.455326 137.607 160.183 TAM_with_aldehyde_dia_171_05-net TAM aldehyde 2 171 dia 5 close-packed 15.79508 14.44436 15.74832 0.436379 1586.25 3635.04 0.4801 1.10019 0.1181 0.270637 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 5.555578 29.892002 125.314736 177.007336 119.759 147.115 TAM_with_aldehyde_dia_171_06-net TAM aldehyde 2 171 dia 6 close-packed 15.22392 14.42939 15.22392 0.523654 1723.07 3290.47 0.389825 0.744432 0.1093 0.208726 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 7.080376 38.259196 144.698411 189.017145 137.618 150.758 TAM_with_aldehyde_dia_171 TAM aldehyde 2 171 dia 1 none 30.75159 26.53026 30.75159 0.0872757 660.679 7570.03 0.864875 9.90969 0.06785 0.777421 O=Cc1cc2c(s1)c1cc(sc1cc2)C=O 1.516732 8.494918 52.047250 93.904498 50.5305 85.4096 TAM_with_aldehyde_dia_172_02-net_max-sym TAM aldehyde 2 172 dia 2 max-symmetry 16.56305 13.19310 15.57124 0.214889 1556.3 7242.37 0.658275 3.06333 0.14195 0.660575 O=Cc1ccccc1SCCSc1ccccc1C=O 2.433731 13.524602 80.236113 138.134611 77.8024 124.61 TAM_with_aldehyde_dia_172_02-net TAM aldehyde 2 172 dia 2 close-packed 24.45199 19.85833 24.07518 0.214889 1174.77 5466.86 0.692975 3.22481 0.095125 0.442671 O=Cc1ccccc1SCCSc1ccccc1C=O 2.747290 14.653048 74.217517 120.902481 71.4702 106.249 TAM_with_aldehyde_dia_172_03-net_max-sym TAM aldehyde 2 172 dia 3 max-symmetry 13.74957 11.91170 13.58876 0.322333 2187.41 6786.19 0.4949 1.53537 0.17355 0.538419 O=Cc1ccccc1SCCSc1ccccc1C=O 3.877117 21.969086 117.524749 177.216586 113.648 155.248 TAM_with_aldehyde_dia_172_03-net TAM aldehyde 2 172 dia 3 close-packed 21.15448 13.90478 21.05327 0.322333 1536.21 4765.91 0.559875 1.73695 0.106375 0.330016 O=Cc1ccccc1SCCSc1ccccc1C=O 4.228268 21.363099 93.725850 142.278915 89.4976 120.916 TAM_with_aldehyde_dia_172_04-net_max-sym TAM aldehyde 2 172 dia 4 max-symmetry 12.57806 11.31766 12.57806 0.429777 2763.33 6429.69 0.346975 0.807337 0.106925 0.248792 O=Cc1ccccc1SCCSc1ccccc1C=O 7.813333 42.198972 156.522901 203.223028 148.71 161.024 TAM_with_aldehyde_dia_172 TAM aldehyde 2 172 dia 1 none 29.61872 23.52246 28.53577 0.107444 778.66 7247.11 0.82795 7.70585 0.075975 0.707111 O=Cc1ccccc1SCCSc1ccccc1C=O 1.622547 9.015832 53.906315 96.385463 52.2838 87.3696 TAM_with_aldehyde_dia_173_02-net_max-sym TAM aldehyde 2 173 dia 2 max-symmetry 12.96607 10.60673 12.43781 0.302251 1948.05 6445.14 0.564225 1.86674 0.164625 0.544663 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 3.204802 18.025518 105.586630 169.827173 102.382 151.802 TAM_with_aldehyde_dia_173_02-net TAM aldehyde 2 173 dia 2 close-packed 21.75040 17.10835 21.65834 0.302251 1201.69 3975.8 0.641175 2.12133 0.099925 0.330603 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 2.979973 16.083858 82.292203 131.270780 79.3122 115.187 TAM_with_aldehyde_dia_173_03-net_max-sym TAM aldehyde 2 173 dia 3 max-symmetry 9.94616 7.55031 9.94592 0.453376 2824.14 6229.12 0.347775 0.767078 0.126725 0.279514 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 7.468192 40.400386 155.232173 200.599436 147.764 160.199 TAM_with_aldehyde_dia_173_03-net TAM aldehyde 2 173 dia 3 close-packed 17.76651 13.93086 17.76651 0.453376 1397.09 3081.52 0.503875 1.11138 0.1068 0.235566 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 4.708819 23.727280 99.398848 146.449022 94.69 122.722 TAM_with_aldehyde_dia_173_04-net_max-sym TAM aldehyde 2 173 dia 4 max-symmetry 8.89837 6.50741 8.84176 0.604502 2617.85 4330.59 0.177625 0.293837 0.05625 0.0930518 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 15.535140 65.317092 162.599791 194.241414 147.065 128.924 TAM_with_aldehyde_dia_173_04-net TAM aldehyde 2 173 dia 4 close-packed 13.22527 10.83258 13.03962 0.604502 1592.32 2634.1 0.366825 0.606822 0.1045 0.17287 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 7.150971 33.462294 117.839921 159.309731 110.689 125.847 TAM_with_aldehyde_dia_173_05-net TAM aldehyde 2 173 dia 5 close-packed 11.06071 9.07267 10.60545 0.755627 1734.06 2294.86 0.233175 0.308585 0.08505 0.112555 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 11.043375 48.853761 134.993198 162.534247 123.95 113.68 TAM_with_aldehyde_dia_173_06-net TAM aldehyde 2 173 dia 6 close-packed 10.31430 9.01052 10.29740 0.906753 1421.52 1567.71 0.12345 0.136145 0.0421 0.0464294 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 16.983142 60.685205 121.157105 137.051048 104.174 76.3658 TAM_with_aldehyde_dia_173 TAM aldehyde 2 173 dia 1 none 24.71749 20.51831 24.71749 0.151125 983.949 6510.81 0.78135 5.17021 0.09065 0.599833 O=Cc1c(Cl)c(c(n1c1ccccc1)Cl)C=O 1.937186 10.777119 62.726823 109.440933 60.7896 98.6638 TAM_with_aldehyde_dia_174_02-net_max-sym TAM aldehyde 2 174 dia 2 max-symmetry 12.97436 11.26292 12.97431 0.238392 1806.77 7579 0.61465 2.57832 0.167175 0.701262 O=Cc1cc(c2n1cccc2)C=O 2.863311 16.182453 97.553133 162.301795 94.6898 146.119 TAM_with_aldehyde_dia_174_02-net TAM aldehyde 2 174 dia 2 close-packed 21.67387 17.50839 21.67387 0.238392 1208.05 5067.52 0.666725 2.79676 0.10215 0.428497 O=Cc1cc(c2n1cccc2)C=O 2.727661 14.534761 75.913728 124.114803 73.1861 109.58 TAM_with_aldehyde_dia_174_03-net_max-sym TAM aldehyde 2 174 dia 3 max-symmetry 11.89985 10.95272 11.72876 0.357587 2347.96 6566.11 0.44385 1.24124 0.155075 0.43367 O=Cc1cc(c2n1cccc2)C=O 5.459048 29.863308 141.274661 196.494347 135.816 166.631 TAM_with_aldehyde_dia_174_03-net TAM aldehyde 2 174 dia 3 close-packed 19.75731 14.52172 19.75731 0.357587 1454.21 4066.74 0.52865 1.47838 0.103925 0.290628 O=Cc1cc(c2n1cccc2)C=O 4.144769 20.732291 91.073412 139.195726 86.9286 118.463 TAM_with_aldehyde_dia_174_04-net_max-sym TAM aldehyde 2 174 dia 4 max-symmetry 11.73472 10.33266 11.73472 0.476783 2296.15 4815.93 0.315825 0.662408 0.10025 0.210263 O=Cc1cc(c2n1cccc2)C=O 8.203845 43.231194 156.683508 197.480401 148.48 154.249 TAM_with_aldehyde_dia_174_04-net TAM aldehyde 2 174 dia 4 close-packed 14.59878 11.33032 14.52876 0.476783 1660.19 3482.07 0.397075 0.832821 0.09965 0.209005 O=Cc1cc(c2n1cccc2)C=O 6.036639 28.253340 107.466830 152.293689 101.43 124.04 TAM_with_aldehyde_dia_174_05-net TAM aldehyde 2 174 dia 5 close-packed 12.32763 8.04659 11.73874 0.595979 1842.97 3092.35 0.2672 0.448338 0.0888 0.148999 O=Cc1cc(c2n1cccc2)C=O 8.418801 38.536807 125.209967 159.661152 116.791 121.124 TAM_with_aldehyde_dia_174 TAM aldehyde 2 174 dia 1 none 24.61595 20.78748 24.61595 0.119196 934.953 7843.84 0.804175 6.74667 0.092975 0.780019 O=Cc1cc(c2n1cccc2)C=O 1.807573 10.138541 59.913461 106.121321 58.1059 95.9828 TAM_with_aldehyde_dia_175_02-net_max-sym TAM aldehyde 2 175 dia 2 max-symmetry 19.24839 13.20893 19.22343 0.187399 1463.71 7810.66 0.7012 3.74175 0.14135 0.754272 O=Cc1scc(c1)Cc1csc(c1)C=O 2.276685 12.809756 77.612604 135.682541 75.3359 122.873 TAM_with_aldehyde_dia_175_02-net TAM aldehyde 2 175 dia 2 close-packed 23.31694 16.68775 23.31694 0.187399 1413.08 7540.5 0.70585 3.76656 0.1262 0.673429 O=Cc1scc(c1)Cc1csc(c1)C=O 2.544232 14.318043 80.314278 133.420790 77.77 119.103 TAM_with_aldehyde_dia_175_03-net_max-sym TAM aldehyde 2 175 dia 3 max-symmetry 15.52363 12.63281 15.52363 0.281099 2089.41 7433.01 0.561425 1.99725 0.178125 0.633674 O=Cc1scc(c1)Cc1csc(c1)C=O 3.466361 19.842762 112.810086 177.150250 109.344 157.307 TAM_with_aldehyde_dia_175_03-net TAM aldehyde 2 175 dia 3 close-packed 16.19696 11.23879 16.14318 0.281099 2065 7346.17 0.5636 2.00499 0.168025 0.597744 O=Cc1scc(c1)Cc1csc(c1)C=O 3.708655 20.840758 112.698605 174.253314 108.99 153.413 TAM_with_aldehyde_dia_175 TAM aldehyde 2 175 dia 1 none 29.14707 24.06808 28.90109 0.0936996 740.98 7908.04 0.8505 9.07688 0.0747 0.797229 O=Cc1scc(c1)Cc1csc(c1)C=O 1.544335 8.631706 52.750876 95.278953 51.2065 86.6472 TAM_with_aldehyde_dia_176 TAM aldehyde 2 176 dia 1 none 17.50644 11.68944 17.40959 0.235906 1730.9 7337.27 0.6088 2.58069 0.142275 0.603102 O=Cc1c(C)n(c(c1C=O)C)CCc1ccccc1 2.943675 16.399445 90.173562 146.707207 87.2299 130.308 TAM_with_aldehyde_dia_177 TAM aldehyde 2 177 dia 1 none 17.10017 13.33852 16.72359 0.25523 1838.15 7201.94 0.577575 2.26296 0.1465 0.573992 O=Cc1c(C)n(c(c1C=O)C)c1ccc(c(c1)C)C 3.073586 17.082198 91.034237 146.534528 87.9607 129.452 TAM_with_aldehyde_dia_178 TAM aldehyde 2 178 dia 1 none 16.77521 12.81910 15.61958 0.22197 1697.07 7645.48 0.642675 2.89533 0.15225 0.685904 O=CC(c1nc2c(s1)cccc2)C=O 2.961043 16.385613 87.542829 143.705306 84.5818 127.32 TAM_with_aldehyde_dia_179_02-net_max-sym TAM aldehyde 2 179 dia 2 max-symmetry 16.67282 13.24367 16.39142 0.213034 1520.27 7136.25 0.678 3.18259 0.144725 0.679351 O=Cc1sc2c(c1)c1cc(sc1cc2)C=O 2.597725 14.617940 87.719968 149.738022 85.1222 135.12 TAM_with_aldehyde_dia_179_02-net TAM aldehyde 2 179 dia 2 close-packed 21.70549 16.82839 20.81218 0.213034 1392.57 6536.83 0.687825 3.22871 0.124725 0.585469 O=Cc1sc2c(c1)c1cc(sc1cc2)C=O 3.096607 16.476769 86.974582 141.821545 83.878 125.345 TAM_with_aldehyde_dia_179_03-net_max-sym TAM aldehyde 2 179 dia 3 max-symmetry 13.35516 9.88289 13.35512 0.319551 2240.59 7011.67 0.5162 1.61539 0.184975 0.578858 O=Cc1sc2c(c1)c1cc(sc1cc2)C=O 4.248342 24.196974 130.170410 193.241338 125.922 169.044 TAM_with_aldehyde_dia_179 TAM aldehyde 2 179 dia 1 none 26.85551 23.38513 26.69087 0.106517 797.349 7485.64 0.835725 7.84592 0.081 0.760441 O=Cc1sc2c(c1)c1cc(sc1cc2)C=O 1.680514 9.397823 56.690862 101.375877 55.0103 91.9781 TAM_with_aldehyde_dia_180_02-net_max-sym TAM aldehyde 2 180 dia 2 max-symmetry 13.27938 10.97029 12.81703 0.337701 2064.29 6112.78 0.48985 1.45055 0.1491 0.441515 O=Cc1cc(C=O)c(nc1N1CCCCC1)N 3.990943 22.336711 118.943242 176.372240 114.952 154.036 TAM_with_aldehyde_dia_180_02-net TAM aldehyde 2 180 dia 2 close-packed 15.65285 11.58983 14.79645 0.337701 1976.84 5853.83 0.487175 1.44262 0.117075 0.346683 O=Cc1cc(C=O)c(nc1N1CCCCC1)N 5.536213 27.251843 111.636324 162.359219 106.1 135.107 TAM_with_aldehyde_dia_180 TAM aldehyde 2 180 dia 1 none 22.06712 17.59730 22.02801 0.16885 1217.54 7210.77 0.729025 4.31758 0.11485 0.680188 O=Cc1cc(C=O)c(nc1N1CCCCC1)N 2.133146 11.935335 68.374112 117.607661 66.241 105.672 TAM_with_aldehyde_dia_181_02-net_max-sym TAM aldehyde 2 181 dia 2 max-symmetry 10.56797 8.49349 10.56792 0.349899 2317.8 6624.18 0.4827 1.37954 0.17885 0.511147 O=Cc1scnc1C=O 4.225559 23.773202 135.456170 198.512155 131.231 174.739 TAM_with_aldehyde_dia_181_02-net TAM aldehyde 2 181 dia 2 close-packed 17.22943 12.81524 17.22943 0.349899 1515.97 4332.58 0.563975 1.61182 0.1282 0.366391 O=Cc1scnc1C=O 4.307554 22.575062 106.642327 161.829933 102.335 139.255 TAM_with_aldehyde_dia_181_03-net_max-sym TAM aldehyde 2 181 dia 3 max-symmetry 9.80455 8.25568 9.16970 0.524849 2435.47 4640.33 0.275675 0.525246 0.096225 0.183338 O=Cc1scnc1C=O 9.001201 47.623083 164.577734 200.601285 155.577 152.978 TAM_with_aldehyde_dia_181_03-net TAM aldehyde 2 181 dia 3 close-packed 11.86239 9.03136 11.86239 0.524849 1845.82 3516.86 0.39015 0.743356 0.13375 0.254835 O=Cc1scnc1C=O 8.070565 39.791280 146.306676 191.979004 138.236 152.188 TAM_with_aldehyde_dia_181_04-net_max-sym TAM aldehyde 2 181 dia 4 max-symmetry 9.45662 8.09172 8.74310 0.699799 1745.41 2494.16 0.19405 0.277294 0.070725 0.101065 O=Cc1scnc1C=O 12.866896 61.899474 151.894829 174.553876 139.028 112.654 TAM_with_aldehyde_dia_181_04-net TAM aldehyde 2 181 dia 4 close-packed 9.65807 7.66769 9.46828 0.699799 1921.23 2745.4 0.2275 0.325093 0.081825 0.116926 O=Cc1scnc1C=O 14.686623 68.808750 167.202749 191.676922 152.516 122.868 TAM_with_aldehyde_dia_181 TAM aldehyde 2 181 dia 1 none 21.22397 17.30258 20.60834 0.17495 1177.34 6729.59 0.74005 4.23007 0.113225 0.647186 O=Cc1scnc1C=O 2.127822 12.219602 70.225958 122.462774 68.0981 110.243 TAM_with_aldehyde_dia_182_02-net_max-sym TAM aldehyde 2 182 dia 2 max-symmetry 16.26581 14.73606 16.24807 0.175661 1411.14 8033.31 0.70925 4.03761 0.1438 0.818623 O=Cc1ccc(cc1)Oc1ccccc1C=O 2.160837 12.165863 73.515604 130.126797 71.3548 117.961 TAM_with_aldehyde_dia_182_02-net TAM aldehyde 2 182 dia 2 close-packed 27.63570 21.81840 27.63570 0.175661 966.648 5502.92 0.750525 4.27258 0.089025 0.5068 O=Cc1ccc(cc1)Oc1ccccc1C=O 2.379789 12.974705 68.451635 113.362512 66.0718 100.388 TAM_with_aldehyde_dia_182_03-net_max-sym TAM aldehyde 2 182 dia 3 max-symmetry 15.38863 14.80310 15.38863 0.263491 2117.12 8034.89 0.5632 2.13745 0.178675 0.678106 O=Cc1ccc(cc1)Oc1ccccc1C=O 3.283268 18.780780 109.090982 173.881746 105.808 155.101 TAM_with_aldehyde_dia_182_03-net TAM aldehyde 2 182 dia 3 close-packed 22.68419 17.20033 22.14407 0.263491 1215.06 4611.37 0.644275 2.44515 0.104125 0.395174 O=Cc1ccc(cc1)Oc1ccccc1C=O 3.629552 18.687425 84.335366 131.002658 80.7058 112.315 TAM_with_aldehyde_dia_182_04-net_max-sym TAM aldehyde 2 182 dia 4 max-symmetry 15.82008 14.15520 15.82008 0.351322 2506.14 7133.46 0.428975 1.22103 0.1182 0.336444 O=Cc1ccc(cc1)Oc1ccccc1C=O 6.260587 34.261873 144.067294 196.691142 137.807 162.429 TAM_with_aldehyde_dia_182_04-net TAM aldehyde 2 182 dia 4 close-packed 17.94969 13.98051 17.71375 0.351322 1469.55 4182.92 0.53795 1.53122 0.1167 0.332174 O=Cc1ccc(cc1)Oc1ccccc1C=O 4.958252 24.910964 101.286315 149.228761 96.3281 124.318 TAM_with_aldehyde_dia_182_05-net_max-sym TAM aldehyde 2 182 dia 5 max-symmetry 14.99679 14.62677 14.99679 0.439152 2143.9 4881.9 0.352275 0.802171 0.09865 0.224637 O=Cc1ccc(cc1)Oc1ccccc1C=O 7.007784 37.203032 143.986610 190.208212 136.979 153.005 TAM_with_aldehyde_dia_182_05-net TAM aldehyde 2 182 dia 5 close-packed 14.95637 10.17190 14.95637 0.439152 1721.19 3919.36 0.436075 0.992993 0.127425 0.290161 O=Cc1ccc(cc1)Oc1ccccc1C=O 6.333186 31.618572 120.569415 168.770089 114.236 137.152 TAM_with_aldehyde_dia_182_06-net TAM aldehyde 2 182 dia 6 close-packed 13.69534 10.17189 13.66392 0.526983 1920.18 3643.73 0.331725 0.62948 0.109875 0.208498 O=Cc1ccc(cc1)Oc1ccccc1C=O 8.034239 40.745726 140.822068 180.379184 132.788 139.633 TAM_with_aldehyde_dia_182 TAM aldehyde 2 182 dia 1 none 31.10785 26.52240 31.06937 0.0878304 706.989 8049.48 0.8539 9.72214 0.074475 0.847941 O=Cc1ccc(cc1)Oc1ccccc1C=O 1.519794 8.484033 51.652428 93.234536 50.1326 84.7505 TAM_with_aldehyde_dia_183_02-net_max-sym TAM aldehyde 2 183 dia 2 max-symmetry 16.81704 11.82845 16.09742 0.195705 1529.22 7813.91 0.6731 3.43936 0.15035 0.768249 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 2.249845 12.686447 77.434032 136.000192 75.1842 123.314 TAM_with_aldehyde_dia_183_02-net TAM aldehyde 2 183 dia 2 close-packed 26.25361 20.35711 26.25361 0.195705 1003.15 5125.81 0.72785 3.71912 0.090875 0.464347 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 2.373123 12.968613 69.323962 115.239777 66.9508 102.271 TAM_with_aldehyde_dia_183_03-net_max-sym TAM aldehyde 2 183 dia 3 max-symmetry 14.22932 11.09585 13.16938 0.293557 2164.41 7373.03 0.5202 1.77206 0.158025 0.538311 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 3.678362 20.831055 113.845505 174.973980 110.167 154.143 TAM_with_aldehyde_dia_183_03-net TAM aldehyde 2 183 dia 3 close-packed 21.12749 16.60349 20.59584 0.293557 1227.48 4181.41 0.615875 2.09797 0.101525 0.345844 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 3.493313 18.227276 84.032046 130.907619 80.5387 112.68 TAM_with_aldehyde_dia_183_04-net_max-sym TAM aldehyde 2 183 dia 4 max-symmetry 12.24621 11.59650 12.10154 0.39141 2324.8 5939.56 0.391225 0.999528 0.114225 0.29183 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 5.849824 31.589221 133.564115 181.393630 127.714 149.804 TAM_with_aldehyde_dia_183_04-net TAM aldehyde 2 183 dia 4 close-packed 16.85415 13.00675 15.76829 0.39141 1451.29 3707.85 0.504 1.28765 0.110425 0.282121 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 4.781534 24.233696 99.505712 146.842589 94.7242 122.609 TAM_with_aldehyde_dia_183_05-net TAM aldehyde 2 183 dia 5 close-packed 15.30802 10.64157 14.52922 0.489262 1677 3427.61 0.395775 0.808922 0.117375 0.239902 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 6.208741 31.206724 118.394022 162.410017 112.185 131.203 TAM_with_aldehyde_dia_183_06-net TAM aldehyde 2 183 dia 6 close-packed 13.10650 10.64157 13.03234 0.587115 1799.33 3064.7 0.29015 0.494197 0.08435 0.143669 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 8.457184 42.190943 133.092884 165.888478 124.636 123.698 TAM_with_aldehyde_dia_183 TAM aldehyde 2 183 dia 1 none 29.63506 24.04517 29.28107 0.0978524 764.82 7816.05 0.836875 8.55242 0.07805 0.79763 O=CCC1C2CC3C4C2C2C1CC(C42)C3CC=O 1.546206 8.655983 52.762265 95.170076 51.2161 86.5141 TAM_with_aldehyde_dia_184_02-net_max-sym TAM aldehyde 2 184 dia 2 max-symmetry 11.42565 7.97108 11.37648 0.543119 2438.73 4490.23 0.351675 0.647509 0.131075 0.241337 O=CC(Oc1ccc(cc1)I)C=O 6.037903 33.118568 151.065058 200.407660 145.027 167.289 TAM_with_aldehyde_dia_184_02-net TAM aldehyde 2 184 dia 2 close-packed 15.72535 9.95651 14.92040 0.543119 1784.16 3285.03 0.43215 0.795681 0.118075 0.217402 O=CC(Oc1ccc(cc1)I)C=O 5.196623 26.503004 115.921556 166.925906 110.725 140.423 TAM_with_aldehyde_dia_184_03-net TAM aldehyde 2 184 dia 3 close-packed 11.60157 7.65682 9.81087 0.814679 1849.88 2270.69 0.232475 0.285358 0.081175 0.0996404 O=CC(Oc1ccc(cc1)I)C=O 10.602107 47.477443 140.983165 171.241680 130.381 123.764 TAM_with_aldehyde_dia_184_04-net TAM aldehyde 2 184 dia 4 close-packed 8.96525 7.08484 8.95817 1.08624 1329.85 1224.27 0.085225 0.0784588 0.02195 0.0202073 O=CC(Oc1ccc(cc1)I)C=O 19.515681 63.939177 118.866028 131.587167 99.3503 67.648 TAM_with_aldehyde_dia_184 TAM aldehyde 2 184 dia 1 none 18.06956 13.80900 17.97936 0.27156 1510.8 5563.42 0.6559 2.41531 0.130275 0.479729 O=CC(Oc1ccc(cc1)I)C=O 2.451043 13.957062 78.542358 133.435227 76.0913 119.478 TAM_with_aldehyde_dia_185_02-net_max-sym TAM aldehyde 2 185 dia 2 max-symmetry 16.04769 12.43971 16.04769 0.250918 1829.31 7290.49 0.5991 2.38763 0.155175 0.61843 O=Cc1cc2cc(C=O)c(cc2cc1OC)OC 3.124686 17.488547 98.966416 160.473623 95.8417 142.985 TAM_with_aldehyde_dia_185_02-net TAM aldehyde 2 185 dia 2 close-packed 18.92250 14.17384 18.92250 0.250918 1779.44 7091.73 0.598375 2.38475 0.1242 0.494983 O=Cc1cc2cc(C=O)c(cc2cc1OC)OC 3.906602 20.783020 97.978889 150.958951 94.0723 130.176 TAM_with_aldehyde_dia_185 TAM aldehyde 2 185 dia 1 none 24.49959 20.98798 23.94123 0.125459 1005.27 8012.77 0.791325 6.30744 0.096 0.765191 O=Cc1cc2cc(C=O)c(cc2cc1OC)OC 1.857418 10.362311 61.197735 107.571264 59.3403 97.209 TAM_with_aldehyde_dia_186_02-net_max-sym TAM aldehyde 2 186 dia 2 max-symmetry 15.78772 13.28943 15.72172 0.176036 1432.03 8134.86 0.7072 4.01736 0.142225 0.807931 O=Cc1ccc2c(c1)cc(cc2)C=O 2.186794 12.257619 75.467011 133.827172 73.2802 121.57 TAM_with_aldehyde_dia_186_02-net TAM aldehyde 2 186 dia 2 close-packed 26.60457 21.08130 25.87280 0.176036 983.365 5586.16 0.7462 4.2389 0.088525 0.50288 O=Cc1ccc2c(c1)cc(cc2)C=O 2.355124 12.994025 70.657677 117.834416 68.3026 104.84 TAM_with_aldehyde_dia_186_03-net_max-sym TAM aldehyde 2 186 dia 3 max-symmetry 13.69237 11.16143 13.27500 0.264054 2122.28 8037.31 0.5622 2.12911 0.1942 0.735455 O=Cc1ccc2c(c1)cc(cc2)C=O 3.410193 19.519863 112.796923 177.892813 109.387 158.373 TAM_with_aldehyde_dia_186_03-net TAM aldehyde 2 186 dia 3 close-packed 22.14471 17.00347 21.96624 0.264054 1245.99 4718.7 0.64115 2.4281 0.102125 0.386758 O=Cc1ccc2c(c1)cc(cc2)C=O 3.464685 18.588328 89.182116 139.073252 85.7174 120.485 TAM_with_aldehyde_dia_186_04-net_max-sym TAM aldehyde 2 186 dia 4 max-symmetry 12.69801 9.88626 12.69801 0.352072 2571.83 7304.85 0.42525 1.20785 0.149775 0.42541 O=Cc1ccc2c(c1)cc(cc2)C=O 6.352940 34.885744 146.620242 198.371160 140.267 163.485 TAM_with_aldehyde_dia_186_04-net TAM aldehyde 2 186 dia 4 close-packed 17.15227 12.89538 15.84631 0.352072 1514.27 4301.01 0.53615 1.52284 0.11465 0.325644 O=Cc1ccc2c(c1)cc(cc2)C=O 4.620803 24.610694 108.988610 161.169582 104.368 136.559 TAM_with_aldehyde_dia_186_05-net_max-sym TAM aldehyde 2 186 dia 5 max-symmetry 11.07284 10.14099 10.77899 0.44009 2519.23 5724.35 0.325225 0.738996 0.1067 0.24245 O=Cc1ccc2c(c1)cc(cc2)C=O 9.289522 47.254083 158.016806 199.359419 148.727 152.105 TAM_with_aldehyde_dia_186_05-net TAM aldehyde 2 186 dia 5 close-packed 14.76142 12.79653 14.43668 0.44009 1748.25 3972.47 0.4328 0.983435 0.1189 0.270172 O=Cc1ccc2c(c1)cc(cc2)C=O 5.962022 31.980513 132.743082 182.309227 126.781 150.329 TAM_with_aldehyde_dia_186_06-net_max-sym TAM aldehyde 2 186 dia 6 max-symmetry 11.18614 9.61155 11.18614 0.528108 2170.91 4110.74 0.255625 0.484039 0.0774 0.146561 O=Cc1ccc2c(c1)cc(cc2)C=O 8.108231 39.335421 134.654741 172.953762 126.547 133.618 TAM_with_aldehyde_dia_186_06-net TAM aldehyde 2 186 dia 6 close-packed 14.44318 12.79653 14.44318 0.528108 1808.09 3423.71 0.339575 0.643003 0.0983 0.186136 O=Cc1ccc2c(c1)cc(cc2)C=O 7.719382 41.789566 148.967893 188.281772 141.249 146.492 TAM_with_aldehyde_dia_186 TAM aldehyde 2 186 dia 1 none 29.48513 25.23196 29.48513 0.088018 713.922 8111.09 0.853625 9.6983 0.073875 0.839317 O=Cc1ccc2c(c1)cc(cc2)C=O 1.516496 8.542694 52.186547 94.394307 50.6701 85.8516 TAM_with_aldehyde_dia_187_02-net_max-sym TAM aldehyde 2 187 dia 2 max-symmetry 12.98096 11.57929 12.98092 0.318497 1743.58 5474.39 0.629075 1.97514 0.1588 0.498592 O=Cc1sc(c(c1Br)Br)C=O 2.744917 15.464737 95.328315 161.722681 92.5834 146.258 TAM_with_aldehyde_dia_187_02-net TAM aldehyde 2 187 dia 2 close-packed 23.23530 18.67639 23.21467 0.318497 1118.8 3512.74 0.698975 2.1946 0.096 0.301416 O=Cc1sc(c(c1Br)Br)C=O 3.273187 17.288223 84.588872 134.782331 81.3157 117.494 TAM_with_aldehyde_dia_187_03-net_max-sym TAM aldehyde 2 187 dia 3 max-symmetry 11.97722 10.21222 10.66427 0.477745 2401.61 5026.97 0.45795 0.958565 0.162475 0.340087 O=Cc1sc(c(c1Br)Br)C=O 5.252632 29.322595 145.152990 203.739935 139.9 174.417 TAM_with_aldehyde_dia_187_03-net TAM aldehyde 2 187 dia 3 close-packed 18.51708 15.40132 18.51708 0.477745 1354.63 2835.47 0.5869 1.22848 0.1098 0.229829 O=Cc1sc(c(c1Br)Br)C=O 5.699177 27.118669 107.003849 157.794276 101.305 130.676 TAM_with_aldehyde_dia_187_04-net_max-sym TAM aldehyde 2 187 dia 4 max-symmetry 11.78943 10.10880 11.78943 0.636994 2284.46 3586.32 0.3289 0.516331 0.11735 0.184225 O=Cc1sc(c(c1Br)Br)C=O 8.037940 43.132735 159.865938 202.758509 151.828 159.626 TAM_with_aldehyde_dia_187_04-net TAM aldehyde 2 187 dia 4 close-packed 14.23208 11.55707 14.18240 0.636994 1597.37 2507.67 0.471375 0.739999 0.117975 0.185206 O=Cc1sc(c(c1Br)Br)C=O 8.514750 38.141218 131.010444 180.477664 122.496 142.336 TAM_with_aldehyde_dia_187_05-net_max-sym TAM aldehyde 2 187 dia 5 max-symmetry 11.02573 10.06638 11.02573 0.796242 1815.23 2279.75 0.27315 0.343049 0.099375 0.124805 O=Cc1sc(c(c1Br)Br)C=O 10.702232 54.574400 157.801711 187.991679 147.099 133.417 TAM_with_aldehyde_dia_187_05-net TAM aldehyde 2 187 dia 5 close-packed 12.49790 9.61367 12.03243 0.796242 1792.66 2251.4 0.3593 0.451244 0.121425 0.152498 O=Cc1sc(c(c1Br)Br)C=O 11.643829 51.881841 158.042852 197.776448 146.399 145.895 TAM_with_aldehyde_dia_187_06-net_max-sym TAM aldehyde 2 187 dia 6 max-symmetry 10.91247 9.74623 10.91241 0.955491 1660.71 1738.06 0.245225 0.256648 0.0898 0.0939831 O=Cc1sc(c(c1Br)Br)C=O 15.115404 68.285553 165.058545 190.995294 149.943 122.71 TAM_with_aldehyde_dia_187 TAM aldehyde 2 187 dia 1 none 25.89931 21.96292 25.85410 0.159248 873.815 5487.11 0.81435 5.11371 0.08305 0.521512 O=Cc1sc(c(c1Br)Br)C=O 1.761601 9.937653 59.445186 105.654959 57.6836 95.7173 TAM_with_aldehyde_dia_188_02-net_max-sym TAM aldehyde 2 188 dia 2 max-symmetry 12.70224 10.95397 12.36643 0.259741 1871.53 7205.39 0.595875 2.29412 0.171225 0.659216 O=Cc1cc(C=O)c(c(c1O)C)O 3.156483 17.714951 105.529121 171.216896 102.373 153.502 TAM_with_aldehyde_dia_188_02-net TAM aldehyde 2 188 dia 2 close-packed 22.38232 16.84513 22.34614 0.259741 1173.4 4517.58 0.663425 2.55418 0.101575 0.391063 O=Cc1cc(C=O)c(c(c1O)C)O 2.821716 15.152492 78.533736 127.186240 75.712 112.034 TAM_with_aldehyde_dia_188_03-net_max-sym TAM aldehyde 2 188 dia 3 max-symmetry 11.97913 11.09763 11.97911 0.389611 2293.6 5886.9 0.42145 1.08172 0.139075 0.356959 O=Cc1cc(C=O)c(c(c1O)C)O 6.223447 33.600542 149.689174 201.547806 143.466 167.947 TAM_with_aldehyde_dia_188_03-net TAM aldehyde 2 188 dia 3 close-packed 20.14280 15.17879 20.06397 0.389611 1358.84 3487.69 0.530275 1.36104 0.100625 0.258271 O=Cc1cc(C=O)c(c(c1O)C)O 3.881904 20.073786 91.007307 138.687994 87.1254 118.614 TAM_with_aldehyde_dia_188_04-net_max-sym TAM aldehyde 2 188 dia 4 max-symmetry 12.02774 10.40403 12.02774 0.519481 2079.23 4002.52 0.310625 0.597953 0.099525 0.191585 O=Cc1cc(C=O)c(c(c1O)C)O 9.022238 48.875552 167.436157 205.536541 158.414 156.661 TAM_with_aldehyde_dia_188_04-net TAM aldehyde 2 188 dia 4 close-packed 15.34666 12.01067 15.29480 0.519481 1527.33 2940.11 0.40195 0.773753 0.097925 0.188505 O=Cc1cc(C=O)c(c(c1O)C)O 5.383794 26.093250 104.545797 148.819500 99.162 122.726 TAM_with_aldehyde_dia_188_05-net TAM aldehyde 2 188 dia 5 close-packed 10.76698 8.90374 10.28103 0.649351 1670.1 2571.95 0.274625 0.422922 0.086925 0.133864 O=Cc1cc(C=O)c(c(c1O)C)O 7.306957 34.407042 118.939302 152.809339 111.632 118.402 TAM_with_aldehyde_dia_188_06-net TAM aldehyde 2 188 dia 6 close-packed 9.67711 6.94238 9.67711 0.779222 1748.24 2243.57 0.15175 0.194746 0.04465 0.0573008 O=Cc1cc(C=O)c(c(c1O)C)O 11.972905 52.792822 123.420477 142.734003 111.448 89.9412 TAM_with_aldehyde_dia_188_07-net TAM aldehyde 2 188 dia 7 close-packed 7.35010 6.94238 7.35010 0.909092 1234.62 1358.08 0.079525 0.0874774 0.0155 0.01705 O=Cc1cc(C=O)c(c(c1O)C)O 12.868923 47.812319 94.617427 107.054626 81.7485 59.2423 TAM_with_aldehyde_dia_188 TAM aldehyde 2 188 dia 1 none 24.46508 20.23164 23.22828 0.12987 959.245 7386.18 0.796325 6.1317 0.096625 0.744012 O=Cc1cc(C=O)c(c(c1O)C)O 1.923169 10.837918 63.185993 110.263696 61.2628 99.4258 TAM_with_aldehyde_dia_189_02-net_max-sym TAM aldehyde 2 189 dia 2 max-symmetry 20.81959 18.43367 20.34116 0.108139 838.099 7750.23 0.83205 7.69429 0.0871 0.805448 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 1.613650 9.175311 56.050726 101.761312 54.4371 92.586 TAM_with_aldehyde_dia_189_02-net TAM aldehyde 2 189 dia 2 close-packed 39.45126 32.40645 39.45126 0.108139 562.034 5197.35 0.857725 7.93172 0.05315 0.491499 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 1.696310 9.525634 54.036974 94.327225 52.3407 84.8016 TAM_with_aldehyde_dia_189_03-net_max-sym TAM aldehyde 2 189 dia 3 max-symmetry 18.78240 17.51684 18.20685 0.162208 1254.48 7733.78 0.7505 4.62678 0.130825 0.806527 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 2.007703 11.478181 70.688016 126.612099 68.6803 115.134 TAM_with_aldehyde_dia_189_03-net TAM aldehyde 2 189 dia 3 close-packed 34.78979 28.74445 32.94070 0.162208 702.089 4328.33 0.80025 4.93348 0.06195 0.381917 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 2.337324 12.670309 63.849601 105.779546 61.5123 93.1092 TAM_with_aldehyde_dia_189_04-net_max-sym TAM aldehyde 2 189 dia 4 max-symmetry 19.18131 16.45477 19.18128 0.216277 1674.98 7744.6 0.667525 3.08643 0.1578 0.729619 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 2.674767 15.580341 91.565701 153.083240 88.8909 137.503 TAM_with_aldehyde_dia_189_04-net TAM aldehyde 2 189 dia 4 close-packed 30.32709 25.34998 30.22057 0.216277 846.247 3912.79 0.744275 3.4413 0.070975 0.328167 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 3.045934 16.091782 73.522379 116.915592 70.4764 100.824 TAM_with_aldehyde_dia_189_05-net_max-sym TAM aldehyde 2 189 dia 5 max-symmetry 17.66077 16.77292 17.29668 0.270347 2067.77 7648.6 0.5816 2.15131 0.14235 0.526546 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 4.154570 24.009807 116.745470 175.531822 112.591 151.522 TAM_with_aldehyde_dia_189_05-net TAM aldehyde 2 189 dia 5 close-packed 25.70411 22.15371 25.70411 0.270347 986.679 3649.68 0.6877 2.54377 0.081125 0.300078 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 3.764653 19.553229 83.268952 128.011448 79.5043 108.458 TAM_with_aldehyde_dia_189_06-net_max-sym TAM aldehyde 2 189 dia 6 max-symmetry 17.11895 16.52407 16.96272 0.324416 2005.03 6180.44 0.514225 1.58508 0.117675 0.362729 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 4.542912 25.726145 117.839295 173.454172 113.296 147.728 TAM_with_aldehyde_dia_189_06-net TAM aldehyde 2 189 dia 6 close-packed 20.68800 18.33924 20.68261 0.324416 1130.44 3484.55 0.63025 1.94272 0.090375 0.278578 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 4.487214 23.021040 93.156774 139.488575 88.6696 116.468 TAM_with_aldehyde_dia_189_07-net_max-sym TAM aldehyde 2 189 dia 7 max-symmetry 17.13375 16.42605 16.74628 0.378485 1771.94 4681.67 0.47175 1.24642 0.106225 0.280658 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 4.792664 26.933089 116.847088 167.434769 112.054 140.502 TAM_with_aldehyde_dia_189_07-net TAM aldehyde 2 189 dia 7 close-packed 18.07486 16.34842 17.63140 0.378485 1271.21 3358.68 0.5738 1.51604 0.100125 0.264541 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 5.237889 26.519078 103.311017 151.351292 98.0731 124.832 TAM_with_aldehyde_dia_189_08-net_max-sym TAM aldehyde 2 189 dia 8 max-symmetry 17.10922 16.45477 16.81302 0.432554 1598.34 3695.12 0.447725 1.03507 0.101025 0.233554 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 5.304026 29.055920 118.836824 166.544412 113.533 137.488 TAM_with_aldehyde_dia_189_08-net TAM aldehyde 2 189 dia 8 close-packed 17.32961 16.34842 16.72031 0.432554 1414.31 3269.67 0.5169 1.19499 0.108825 0.251587 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 5.996444 30.219661 114.860274 164.437058 108.864 134.217 TAM_with_aldehyde_dia_189_09-net_max-sym TAM aldehyde 2 189 dia 9 max-symmetry 16.97566 16.35108 16.53895 0.486624 1508.76 3100.46 0.43435 0.892579 0.0979 0.201182 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 6.364555 32.973970 123.212496 168.287019 116.848 135.313 TAM_with_aldehyde_dia_189_09-net TAM aldehyde 2 189 dia 9 close-packed 17.32958 16.34842 16.72031 0.486624 1557.88 3201.4 0.4604 0.946111 0.106525 0.218906 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 7.163226 35.560296 128.600102 175.053169 121.437 139.493 TAM_with_aldehyde_dia_189_10-net_max-sym TAM aldehyde 2 189 dia 10 max-symmetry 16.74258 16.39170 16.62900 0.540693 1450.09 2681.91 0.422 0.78048 0.0972 0.179769 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 8.177962 39.268337 130.285370 172.912776 122.107 133.644 TAM_with_aldehyde_dia_189_10-net TAM aldehyde 2 189 dia 10 close-packed 16.77773 16.34842 16.72027 0.540693 1452.58 2686.51 0.422875 0.782098 0.09555 0.176718 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 8.228995 39.382872 130.688158 173.262893 122.459 133.88 TAM_with_aldehyde_dia_189 TAM aldehyde 2 189 dia 1 none 42.92229 36.31160 42.85901 0.0540693 417.714 7725.53 0.9154 16.9301 0.043425 0.803136 O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O 1.258691 7.120209 44.106023 81.238308 42.8473 74.1181 TAM_with_aldehyde_dia_190_02-net_max-sym TAM aldehyde 2 190 dia 2 max-symmetry 19.39990 16.22745 19.39990 0.139126 1157.81 8322 0.769025 5.52754 0.1191 0.856058 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 1.870222 10.643633 63.269911 112.284528 61.3997 101.641 TAM_with_aldehyde_dia_190_02-net TAM aldehyde 2 190 dia 2 close-packed 34.18487 28.14260 34.05484 0.139126 753.994 5419.51 0.804725 5.78414 0.06985 0.502063 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 1.968474 10.901199 58.210992 98.711513 56.2425 87.8103 TAM_with_aldehyde_dia_190_03-net_max-sym TAM aldehyde 2 190 dia 3 max-symmetry 15.95159 13.48598 15.95159 0.208689 1707.15 8180.38 0.650975 3.11935 0.166675 0.798676 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 2.433781 14.078154 84.237151 144.446221 81.8034 130.368 TAM_with_aldehyde_dia_190_03-net TAM aldehyde 2 190 dia 3 close-packed 30.71529 24.62187 30.71529 0.208689 910.334 4362.15 0.7297 3.49659 0.077925 0.373402 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 2.746571 14.275615 66.466858 107.435816 63.7203 93.1602 TAM_with_aldehyde_dia_190_04-net_max-sym TAM aldehyde 2 190 dia 4 max-symmetry 15.07642 13.02704 15.02552 0.278252 2262.25 8130.2 0.538225 1.93431 0.173175 0.622367 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 3.574595 21.179235 112.971389 172.402633 109.397 151.223 TAM_with_aldehyde_dia_190_04-net TAM aldehyde 2 190 dia 4 close-packed 27.35329 21.71457 26.35723 0.278252 1058.77 3805.06 0.65365 2.34913 0.085825 0.308443 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 3.411398 17.456063 74.032280 115.128918 70.6209 97.6729 TAM_with_aldehyde_dia_190_05-net_max-sym TAM aldehyde 2 190 dia 5 max-symmetry 13.77677 13.29498 13.77677 0.347815 2632.95 7569.98 0.431175 1.23967 0.12545 0.36068 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 6.250412 34.552828 139.547794 190.161542 133.297 155.609 TAM_with_aldehyde_dia_190_05-net TAM aldehyde 2 190 dia 5 close-packed 23.66181 19.16281 22.89659 0.347815 1208.63 3474.91 0.58205 1.67345 0.0951 0.273421 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 4.169342 20.888652 81.737872 123.093724 77.5685 102.205 TAM_with_aldehyde_dia_190_06-net_max-sym TAM aldehyde 2 190 dia 6 max-symmetry 13.92700 12.85993 13.92697 0.417378 2371.03 5680.78 0.352575 0.844738 0.104775 0.251031 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 6.920656 36.714071 137.990315 184.214675 131.07 147.501 TAM_with_aldehyde_dia_190_06-net TAM aldehyde 2 190 dia 6 close-packed 20.92905 17.11401 20.82180 0.417378 1357.99 3253.63 0.5061 1.21257 0.099125 0.237495 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 4.976265 24.337755 89.949654 131.321546 84.9734 106.984 TAM_with_aldehyde_dia_190_07-net_max-sym TAM aldehyde 2 190 dia 7 max-symmetry 13.58836 13.07906 13.58831 0.486941 1991.16 4089.12 0.312575 0.641915 0.097025 0.199254 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 7.518648 37.617311 126.810321 165.383118 119.292 127.766 TAM_with_aldehyde_dia_190_07-net TAM aldehyde 2 190 dia 7 close-packed 19.35149 15.86369 19.35149 0.486941 1487.31 3054.4 0.43395 0.891176 0.102425 0.210344 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 5.779171 27.922150 98.719682 139.996645 92.9405 112.074 TAM_with_aldehyde_dia_190_08-net_max-sym TAM aldehyde 2 190 dia 8 max-symmetry 13.72455 12.78833 13.72455 0.556504 1846.83 3318.63 0.288775 0.518909 0.089275 0.160421 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 10.788154 46.448159 132.635585 166.070185 121.847 119.622 TAM_with_aldehyde_dia_190 TAM aldehyde 2 190 dia 1 none 37.96842 31.68864 36.77388 0.069563 578.74 8319.65 0.88445 12.7144 0.060775 0.873668 CCCCc1c(sc(c1CCCC)c1ccc(s1)C=O)c1ccc(s1)C=O 1.387269 7.805757 47.474071 85.969143 46.0868 78.1634 TAM_with_aldehyde_dia_191_02-net_max-sym TAM aldehyde 2 191 dia 2 max-symmetry 14.03296 12.41443 13.90876 0.318873 2007.89 6296.82 0.528525 1.65748 0.158075 0.49573 O=CC12OC3C4C1C1C5C2C2CCC6C2C5[C@](C1C4CC3)(C=O)O6 3.770895 20.831500 112.351206 173.249160 108.58 152.418 TAM_with_aldehyde_dia_191_02-net TAM aldehyde 2 191 dia 2 close-packed 20.53900 15.29349 20.53900 0.318873 1368.09 4290.4 0.592325 1.85756 0.110275 0.345827 O=CC12OC3C4C1C1C5C2C2CCC6C2C5[C@](C1C4CC3)(C=O)O6 3.615797 18.671386 87.928199 137.227013 84.3124 118.556 TAM_with_aldehyde_dia_191_03-net_max-sym TAM aldehyde 2 191 dia 3 max-symmetry 13.45788 12.42167 13.31076 0.47831 2511.6 5250.98 0.33485 0.700069 0.091675 0.191664 O=CC12OC3C4C1C1C5C2C2CCC6C2C5[C@](C1C4CC3)(C=O)O6 8.354702 44.229586 157.781924 200.130071 149.427 155.9 TAM_with_aldehyde_dia_191_04-net_max-sym TAM aldehyde 2 191 dia 4 max-symmetry 13.58809 12.27129 13.58150 0.637746 2004.26 3142.72 0.212225 0.332773 0.0524 0.0821643 O=CC12OC3C4C1C1C5C2C2CCC6C2C5[C@](C1C4CC3)(C=O)O6 12.189197 54.166275 143.192989 171.685894 131.004 117.52 TAM_with_aldehyde_dia_191 TAM aldehyde 2 191 dia 1 none 23.77458 21.01226 23.61607 0.159437 1075.19 6743.67 0.7605 4.76992 0.1002 0.628463 O=CC12OC3C4C1C1C5C2C2CCC6C2C5[C@](C1C4CC3)(C=O)O6 2.081067 11.449470 65.637806 113.300346 63.5567 101.851 TAM_with_aldehyde_dia_192_02-net_max-sym TAM aldehyde 2 192 dia 2 max-symmetry 9.93529 6.47132 9.84020 0.613724 2374.97 3869.77 0.260125 0.423847 0.089 0.145016 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(O)O)O 8.648644 44.386576 152.424761 188.429842 143.776 144.043 TAM_with_aldehyde_dia_192_02-net TAM aldehyde 2 192 dia 2 close-packed 12.38760 7.86443 12.38760 0.613724 2109.95 3437.94 0.3116 0.50772 0.10205 0.16628 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(O)O)O 10.191968 43.154926 139.190218 180.161969 128.998 137.007 TAM_with_aldehyde_dia_192 TAM aldehyde 2 192 dia 1 none 18.60537 13.61607 18.60537 0.306862 1573 5126.08 0.60725 1.9789 0.127175 0.414437 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(O)O)O 3.078988 16.531454 85.968113 139.089505 82.8891 122.558 TAM_with_aldehyde_dia_193_02-net_max-sym TAM aldehyde 2 193 dia 2 max-symmetry 10.33719 8.65917 10.19316 0.757718 2133.25 2815.36 0.255675 0.337427 0.0846 0.111651 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 20.260214 74.632826 179.885752 210.845208 159.626 136.212 TAM_with_aldehyde_dia_193_02-net TAM aldehyde 2 193 dia 2 close-packed 13.74585 11.24269 13.46388 0.757718 1765.08 2329.47 0.3434 0.453203 0.1045 0.137914 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 18.938903 60.742826 157.785001 195.743914 138.846 135.001 TAM_with_aldehyde_dia_193_03-net_max-sym TAM aldehyde 2 193 dia 3 max-symmetry 9.67710 9.05702 9.67710 1.13658 1474.56 1297.37 0.103675 0.0912168 0.028875 0.0254052 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 38.242864 89.659489 145.329843 158.667451 107.087 69.008 TAM_with_aldehyde_dia_193_03-net TAM aldehyde 2 193 dia 3 close-packed 11.28335 9.21414 10.51816 1.13658 1434.29 1261.93 0.17445 0.153487 0.05505 0.0484349 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 32.066685 80.297065 149.551630 168.235855 117.485 87.9388 TAM_with_aldehyde_dia_193_04-net_max-sym TAM aldehyde 2 193 dia 4 max-symmetry 9.74083 8.05622 9.74083 1.51544 673.144 444.191 0.056225 0.0371015 0.0162 0.01069 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 60.266787 95.611579 124.476398 131.436271 64.2096 35.8247 TAM_with_aldehyde_dia_193_04-net TAM aldehyde 2 193 dia 4 close-packed 9.94242 8.22106 9.94242 1.51544 829.467 547.345 0.06315 0.0416712 0.0179 0.0118118 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 41.413246 77.441441 109.217790 116.669717 67.8045 39.2283 TAM_with_aldehyde_dia_193 TAM aldehyde 2 193 dia 1 none 17.26476 13.52075 17.26476 0.378859 1840.17 4857.13 0.5423 1.4314 0.14025 0.37019 O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 4.515583 23.022544 105.529282 159.342127 101.014 136.32 TAM_with_aldehyde_dia_194_02-net_max-sym TAM aldehyde 2 194 dia 2 max-symmetry 22.88081 16.45781 22.86364 0.148925 1376.67 9244.06 0.714375 4.79688 0.127075 0.853282 CCCCCCOc1cc(C=Cc2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1C=Cc1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 2.103395 12.140791 65.986047 111.809966 63.8827 99.6692 TAM_with_aldehyde_dia_194_02-net TAM aldehyde 2 194 dia 2 close-packed 33.97308 22.89014 33.97308 0.148925 1202.34 8073.46 0.726875 4.88081 0.095225 0.639416 CCCCCCOc1cc(C=Cc2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1C=Cc1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 2.434297 13.612137 66.539362 107.474373 64.1051 93.8622 TAM_with_aldehyde_dia_194_03-net_max-sym TAM aldehyde 2 194 dia 3 max-symmetry 16.62906 11.29918 16.36411 0.223388 2061.51 9228.38 0.5727 2.56371 0.161825 0.724414 CCCCCCOc1cc(C=Cc2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1C=Cc1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 2.817569 16.437102 88.007620 142.154381 85.1901 125.717 TAM_with_aldehyde_dia_194_03-net TAM aldehyde 2 194 dia 3 close-packed 25.29934 17.77132 24.33033 0.223388 1705.33 7633.94 0.6002 2.68681 0.120075 0.537519 CCCCCCOc1cc(C=Cc2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1C=Cc1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 3.451532 18.717406 84.272700 128.846156 80.8212 110.129 TAM_with_aldehyde_dia_194_04-net_max-sym TAM aldehyde 2 194 dia 4 max-symmetry 12.81450 8.93158 12.73880 0.29785 2371.5 7962.04 0.451875 1.51712 0.139875 0.469615 CCCCCCOc1cc(C=Cc2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1C=Cc1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 4.135982 23.555740 111.243289 162.457755 107.107 138.902 TAM_with_aldehyde_dia_194 TAM aldehyde 2 194 dia 1 none 40.68027 31.94270 40.44644 0.0744625 694.263 9323.66 0.85675 11.5058 0.066125 0.888031 CCCCCCOc1cc(C=Cc2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1C=Cc1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 1.520994 8.619412 48.976729 86.086024 47.4557 77.4666 TAM_with_aldehyde_dia_196_02-net TAM aldehyde 2 196 dia 2 close-packed 22.34334 17.72129 21.60439 0.23659 1362.84 5760.32 0.647625 2.73733 0.1145 0.483959 O=Cc1ccc2c(c1)c1cc(C=O)ccc1n2Cc1ccccc1 3.835762 19.295140 87.137737 136.622021 83.302 117.327 TAM_with_aldehyde_dia_196 TAM aldehyde 2 196 dia 1 none 24.72735 20.67947 24.72735 0.118295 939.923 7945.57 0.8019 6.7788 0.09405 0.795045 O=Cc1ccc2c(c1)c1cc(C=O)ccc1n2Cc1ccccc1 1.871904 10.398038 60.854196 106.528121 58.9823 96.1301 TAM_with_aldehyde_dia_197_02-net TAM aldehyde 2 197 dia 2 close-packed 11.36722 7.19549 11.12979 0.560159 1880.85 3357.72 0.259575 0.463395 0.08105 0.144691 O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C 7.926845 35.930871 120.916215 153.828755 112.989 117.898 TAM_with_aldehyde_dia_197_03-net TAM aldehyde 2 197 dia 3 close-packed 6.66314 5.24731 6.32048 0.840238 995.249 1184.48 0.04805 0.0571862 0.0057 0.00678379 O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C 17.103667 47.559901 81.130287 90.319648 64.0266 42.7597 TAM_with_aldehyde_dia_197 TAM aldehyde 2 197 dia 1 none 17.94706 11.48323 17.91220 0.280079 1715.26 6124.17 0.565275 2.01827 0.140025 0.499948 O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C 2.942534 16.597060 88.337102 142.945784 85.3946 126.349 TAM_with_aldehyde_dia_198_02-net_max-sym TAM aldehyde 2 198 dia 2 max-symmetry 13.11284 10.93965 13.06848 0.302471 2216.69 7328.6 0.485825 1.60619 0.15245 0.504015 O=Cc1cc(OC)c(cc1OCCC(CCCC(C)C)C)C=O 4.145536 22.978330 117.033244 173.826668 112.888 150.848 TAM_with_aldehyde_dia_198_02-net TAM aldehyde 2 198 dia 2 close-packed 18.85362 12.39590 18.73829 0.302471 1622.77 5365.05 0.562675 1.86026 0.12915 0.426983 O=Cc1cc(OC)c(cc1OCCC(CCCC(C)C)C)C=O 4.239150 21.706988 94.181939 141.856012 89.9428 120.149 TAM_with_aldehyde_dia_198 TAM aldehyde 2 198 dia 1 none 22.68596 15.69087 22.68540 0.151236 1372.08 9072.47 0.7221 4.77467 0.13285 0.878431 O=Cc1cc(OC)c(cc1OCCC(CCCC(C)C)C)C=O 2.215138 12.198071 69.478966 118.171749 67.2638 105.974 TAM_with_aldehyde_dia_199_02-net_max-sym TAM aldehyde 2 199 dia 2 max-symmetry 13.49707 11.34718 13.38308 0.249159 1838.03 7376.95 0.614675 2.467 0.1637 0.65701 O=Cc1cnc(c(c1)C=O)Cl 2.755232 15.348486 94.046429 158.159303 91.2912 142.811 TAM_with_aldehyde_dia_199_02-net TAM aldehyde 2 199 dia 2 close-packed 22.18492 16.82272 21.47864 0.249159 1278.74 5132.24 0.6632 2.66175 0.10525 0.422421 O=Cc1cnc(c(c1)C=O)Cl 2.955869 15.965397 83.170002 134.711832 80.2141 118.746 TAM_with_aldehyde_dia_199_03-net_max-sym TAM aldehyde 2 199 dia 3 max-symmetry 12.31761 10.77365 11.81582 0.373738 2395.9 6410.62 0.44075 1.1793 0.157025 0.420147 O=Cc1cnc(c(c1)C=O)Cl 5.151401 28.201510 136.856741 193.412856 131.705 165.211 TAM_with_aldehyde_dia_199_03-net TAM aldehyde 2 199 dia 3 close-packed 17.07853 11.34913 16.93231 0.373738 1620.97 4337.17 0.522125 1.39703 0.1206 0.322686 O=Cc1cnc(c(c1)C=O)Cl 4.724844 24.485537 109.372775 162.696201 104.648 138.211 TAM_with_aldehyde_dia_199_04-net_max-sym TAM aldehyde 2 199 dia 4 max-symmetry 11.74577 10.46648 11.74576 0.498318 2257.76 4530.76 0.317775 0.637695 0.10335 0.207398 O=Cc1cnc(c(c1)C=O)Cl 7.537691 39.859049 149.679143 190.393796 142.141 150.535 TAM_with_aldehyde_dia_199_04-net TAM aldehyde 2 199 dia 4 close-packed 12.52504 10.57691 12.52504 0.498318 1930.18 3873.39 0.38385 0.770291 0.124 0.248837 O=Cc1cnc(c(c1)C=O)Cl 6.852176 35.704479 140.058424 186.940137 133.206 151.236 TAM_with_aldehyde_dia_199_05-net_max-sym TAM aldehyde 2 199 dia 5 max-symmetry 11.14968 10.61959 11.01071 0.622897 1919.23 3081.14 0.25925 0.4162 0.089975 0.144446 O=Cc1cnc(c(c1)C=O)Cl 9.839045 50.754507 154.342859 185.796896 144.504 135.042 TAM_with_aldehyde_dia_199_05-net TAM aldehyde 2 199 dia 5 close-packed 11.28671 10.44465 11.22207 0.622897 1934.22 3105.2 0.264875 0.42523 0.091 0.146091 O=Cc1cnc(c(c1)C=O)Cl 9.870093 50.736494 154.953909 187.276409 145.084 136.54 TAM_with_aldehyde_dia_199 TAM aldehyde 2 199 dia 1 none 26.04810 20.84719 26.04810 0.124579 930.195 7466.68 0.806375 6.47277 0.087375 0.701359 O=Cc1cnc(c(c1)C=O)Cl 1.738637 9.831132 58.403912 104.296642 56.6653 94.4655 TAM_with_aldehyde_dia_200_02-net_max-sym TAM aldehyde 2 200 dia 2 max-symmetry 13.33072 10.28268 13.19911 0.261939 2035.06 7769.23 0.554775 2.11796 0.164175 0.626769 CCOC(=O)C(CC=O)CC=O 2.813727 15.646146 93.768596 154.205997 90.9549 138.56 TAM_with_aldehyde_dia_200_02-net TAM aldehyde 2 200 dia 2 close-packed 20.77071 15.95618 20.74442 0.261939 1349.16 5150.68 0.62725 2.39464 0.114925 0.438748 CCOC(=O)C(CC=O)CC=O 2.802312 15.078010 77.453905 125.437671 74.6516 110.36 TAM_with_aldehyde_dia_200_03-net TAM aldehyde 2 200 dia 3 close-packed 16.03884 12.04389 16.03884 0.392908 1626.32 4139.2 0.477425 1.21511 0.118675 0.302043 CCOC(=O)C(CC=O)CC=O 4.111842 21.364582 95.321508 142.985784 91.2097 121.621 TAM_with_aldehyde_dia_200_04-net TAM aldehyde 2 200 dia 4 close-packed 11.63309 8.67823 11.63309 0.523877 1870.38 3570.26 0.330925 0.631684 0.1081 0.206346 CCOC(=O)C(CC=O)CC=O 5.735104 29.381111 116.188770 156.856887 110.454 127.476 TAM_with_aldehyde_dia_200_05-net TAM aldehyde 2 200 dia 5 close-packed 10.39520 8.67823 10.39520 0.654847 1855.84 2834 0.2006 0.306331 0.060775 0.092808 CCOC(=O)C(CC=O)CC=O 8.179821 40.895371 123.610732 149.932655 115.431 109.037 TAM_with_aldehyde_dia_200 TAM aldehyde 2 200 dia 1 none 24.57124 19.35723 24.25845 0.130969 1042.67 7961.17 0.775025 5.91761 0.099375 0.758765 CCOC(=O)C(CC=O)CC=O 1.748265 9.915323 57.681362 102.716276 55.9331 92.801 TAM_with_aldehyde_dia_201_02-net_max-sym TAM aldehyde 2 201 dia 2 max-symmetry 21.15922 17.54878 20.39443 0.143183 1097.45 7664.65 0.767525 5.36046 0.108075 0.754804 O=Cc1cc(C)cc(c1O)/C=N/N/C(=N/N=C/c1cc(C)cc(c1O)C=O)/SCc1ccccc1 1.955746 11.140553 64.359999 112.566184 62.4043 101.426 TAM_with_aldehyde_dia_201_02-net TAM aldehyde 2 201 dia 2 close-packed 34.47863 28.22395 34.47863 0.143183 857.491 5988.79 0.782775 5.46696 0.06855 0.478759 O=Cc1cc(C)cc(c1O)/C=N/N/C(=N/N=C/c1cc(C)cc(c1O)C=O)/SCc1ccccc1 2.574405 13.192456 62.245686 102.760958 59.6713 89.5685 TAM_with_aldehyde_dia_201_03-net_max-sym TAM aldehyde 2 201 dia 3 max-symmetry 19.41076 17.58613 19.39290 0.214774 1629.85 7588.66 0.6527 3.03901 0.14105 0.656736 O=Cc1cc(C)cc(c1O)/C=N/N/C(=N/N=C/c1cc(C)cc(c1O)C=O)/SCc1ccccc1 2.620395 15.155008 85.914891 143.416395 83.2945 128.261 TAM_with_aldehyde_dia_201_03-net TAM aldehyde 2 201 dia 3 close-packed 29.43428 23.19881 29.42563 0.214774 1163.89 5419.12 0.679625 3.16437 0.0837 0.389712 O=Cc1cc(C)cc(c1O)/C=N/N/C(=N/N=C/c1cc(C)cc(c1O)C=O)/SCc1ccccc1 3.859641 18.887381 76.083601 117.956350 72.224 99.069 TAM_with_aldehyde_dia_201_04-net TAM aldehyde 2 201 dia 4 close-packed 24.00523 18.35779 23.40804 0.286366 1472.31 5141.38 0.57675 2.01403 0.0936 0.326855 O=Cc1cc(C)cc(c1O)/C=N/N/C(=N/N=C/c1cc(C)cc(c1O)C=O)/SCc1ccccc1 5.239950 24.696041 90.182916 133.427962 84.943 108.732 TAM_with_aldehyde_dia_201_05-net TAM aldehyde 2 201 dia 5 close-packed 17.70256 12.93504 17.70256 0.357957 1781.23 4976.1 0.476525 1.33124 0.1074 0.300036 O=Cc1cc(C)cc(c1O)/C=N/N/C(=N/N=C/c1cc(C)cc(c1O)C=O)/SCc1ccccc1 6.628494 30.444435 104.902746 149.988847 98.2743 119.544 TAM_with_aldehyde_dia_201_06-net TAM aldehyde 2 201 dia 6 close-packed 15.49195 11.12878 15.47012 0.429548 2074.61 4829.75 0.3759 0.875105 0.112 0.260739 O=Cc1cc(C)cc(c1O)/C=N/N/C(=N/N=C/c1cc(C)cc(c1O)C=O)/SCc1ccccc1 8.169928 37.154838 122.605985 166.320938 114.436 129.166 TAM_with_aldehyde_dia_201 TAM aldehyde 2 201 dia 1 none 40.00881 32.94328 39.96026 0.0715914 548.159 7656.78 0.88345 12.3402 0.05435 0.759169 O=Cc1cc(C)cc(c1O)/C=N/N/C(=N/N=C/c1cc(C)cc(c1O)C=O)/SCc1ccccc1 1.438124 8.098713 48.119548 86.264554 46.6814 78.1658 TAM_with_aldehyde_dia_202_02-net_max-sym TAM aldehyde 2 202 dia 2 max-symmetry 10.70216 8.57715 10.70216 0.36889 2372.33 6430.99 0.459675 1.2461 0.17065 0.462603 O=Cc1sc(cc1C=O)F 4.605685 25.994529 140.841825 201.138822 136.236 175.144 TAM_with_aldehyde_dia_202_02-net TAM aldehyde 2 202 dia 2 close-packed 16.47328 12.04743 15.31270 0.36889 1606.33 4354.48 0.537725 1.45768 0.126325 0.342446 O=Cc1sc(cc1C=O)F 4.550786 23.742039 110.947925 166.258246 106.397 142.516 TAM_with_aldehyde_dia_202_03-net_max-sym TAM aldehyde 2 202 dia 3 max-symmetry 9.56094 8.40093 9.16308 0.553336 2432.17 4395.48 0.263025 0.475344 0.09245 0.167078 O=Cc1sc(cc1C=O)F 10.220796 52.076395 168.563040 203.057069 158.342 150.981 TAM_with_aldehyde_dia_202_03-net TAM aldehyde 2 202 dia 3 close-packed 11.86899 8.49092 11.86899 0.553336 1929.4 3486.85 0.353125 0.638175 0.127125 0.229743 O=Cc1sc(cc1C=O)F 8.777564 42.861768 152.458452 194.569531 143.681 151.708 TAM_with_aldehyde_dia_202_04-net_max-sym TAM aldehyde 2 202 dia 4 max-symmetry 9.46714 7.96728 9.04409 0.737781 1727.7 2341.75 0.1844 0.249939 0.0677 0.0917617 O=Cc1sc(cc1C=O)F 14.549351 66.990130 155.705737 178.158575 141.156 111.168 TAM_with_aldehyde_dia_202_04-net TAM aldehyde 2 202 dia 4 close-packed 9.39029 7.80640 9.39029 0.737781 1831.39 2482.3 0.1969 0.266881 0.069625 0.0943708 O=Cc1sc(cc1C=O)F 16.055319 73.086125 165.077478 187.313244 149.022 114.227 TAM_with_aldehyde_dia_202 TAM aldehyde 2 202 dia 1 none 20.65048 16.63339 19.85738 0.184445 1241.73 6732.24 0.724925 3.9303 0.111675 0.605464 O=Cc1sc(cc1C=O)F 2.212332 12.558573 72.166392 124.989864 69.9541 112.431 TAM_with_aldehyde_dia_203_02-net TAM aldehyde 2 203 dia 2 close-packed 12.90470 8.26807 12.90470 0.493645 2147.62 4350.54 0.31915 0.646518 0.094725 0.191889 CCOc1ccc(cc1)n1c(C)c(c(c1C)C=O)C=O 8.364059 37.307981 126.170712 167.114564 117.807 129.807 TAM_with_aldehyde_dia_203 TAM aldehyde 2 203 dia 1 none 15.12866 12.54319 15.12866 0.246822 1848.9 7490.8 0.591225 2.39535 0.156025 0.632135 CCOc1ccc(cc1)n1c(C)c(c(c1C)C=O)C=O 3.002209 16.660987 90.379293 146.106292 87.3771 129.445 TAM_with_aldehyde_dia_204 TAM aldehyde 2 204 dia 1 none 17.77597 13.42342 17.07416 0.22736 1583.77 6965.91 0.642125 2.82426 0.140175 0.616532 O=Cc1c(C=O)c(n(c1C)c1ccc(cc1)F)C 2.607883 14.731468 81.828684 136.146649 79.2208 121.415 TAM_with_aldehyde_dia_205_02-net_max-sym TAM aldehyde 2 205 dia 2 max-symmetry 15.71734 13.33170 15.30389 0.16145 1301.47 8061.14 0.7344 4.54879 0.13585 0.841439 O=Cc1ccc2c(c1)ccc(c2)C=O 2.064780 11.577122 71.371314 127.512117 69.3065 115.935 TAM_with_aldehyde_dia_205_02-net TAM aldehyde 2 205 dia 2 close-packed 28.07921 22.19523 28.03593 0.16145 840.814 5207.9 0.7814 4.8399 0.079975 0.495356 O=Cc1ccc2c(c1)ccc(c2)C=O 2.330573 12.739201 68.829944 114.502622 66.4994 101.763 TAM_with_aldehyde_dia_205_03-net_max-sym TAM aldehyde 2 205 dia 3 max-symmetry 11.81252 11.35169 11.81252 0.242174 1956.02 8076.89 0.59935 2.47487 0.196625 0.811915 O=Cc1ccc2c(c1)ccc(c2)C=O 3.026728 17.407620 104.769665 171.396211 101.743 153.989 TAM_with_aldehyde_dia_205_03-net TAM aldehyde 2 205 dia 3 close-packed 22.96209 18.70910 22.93017 0.242174 1032.24 4262.39 0.697875 2.8817 0.092 0.379891 O=Cc1ccc2c(c1)ccc(c2)C=O 3.621018 18.980274 85.950668 133.190367 82.3296 114.21 TAM_with_aldehyde_dia_205_04-net_max-sym TAM aldehyde 2 205 dia 4 max-symmetry 13.24801 9.60212 13.24801 0.322899 2596.01 8039.67 0.469 1.45247 0.1626 0.503563 O=Cc1ccc2c(c1)ccc(c2)C=O 6.208520 34.040076 141.209623 195.519700 135.001 161.48 TAM_with_aldehyde_dia_205_04-net TAM aldehyde 2 205 dia 4 close-packed 17.91703 16.12483 17.91703 0.322899 1225.87 3796.44 0.6153 1.90555 0.10495 0.325024 O=Cc1ccc2c(c1)ccc(c2)C=O 5.088817 25.834893 103.020785 151.433396 97.932 125.599 TAM_with_aldehyde_dia_205_05-net_max-sym TAM aldehyde 2 205 dia 5 max-symmetry 10.78615 10.30581 10.78317 0.403624 2597.11 6434.47 0.358 0.886964 0.116425 0.288449 O=Cc1ccc2c(c1)ccc(c2)C=O 8.280901 43.254512 152.057253 196.966226 143.776 153.712 TAM_with_aldehyde_dia_205_05-net TAM aldehyde 2 205 dia 5 close-packed 15.10612 12.76839 15.08992 0.403624 1414.41 3504.27 0.530025 1.31316 0.114375 0.28337 O=Cc1ccc2c(c1)ccc(c2)C=O 6.568822 33.001331 121.217817 170.712077 114.649 137.711 TAM_with_aldehyde_dia_205_06-net_max-sym TAM aldehyde 2 205 dia 6 max-symmetry 10.16413 9.70528 10.16413 0.484349 2310.87 4771.08 0.2823 0.582844 0.089825 0.185455 O=Cc1ccc2c(c1)ccc(c2)C=O 5.706957 30.280840 122.248664 165.488813 116.542 135.208 TAM_with_aldehyde_dia_205_06-net TAM aldehyde 2 205 dia 6 close-packed 13.59637 12.19470 13.59637 0.484349 1605 3313.72 0.4476 0.924127 0.122975 0.253898 O=Cc1ccc2c(c1)ccc(c2)C=O 8.107213 41.005648 142.808096 190.182226 134.701 149.177 TAM_with_aldehyde_dia_205_07-net_max-sym TAM aldehyde 2 205 dia 7 max-symmetry 10.13333 9.72988 10.13333 0.565074 1851.96 3277.37 0.245375 0.434235 0.075425 0.133478 O=Cc1ccc2c(c1)ccc(c2)C=O 5.877699 29.521203 103.259794 134.642681 97.3821 105.121 TAM_with_aldehyde_dia_205_07-net TAM aldehyde 2 205 dia 7 close-packed 13.18467 12.19207 13.10301 0.565074 1722.72 3048.66 0.36495 0.645845 0.103275 0.182764 O=Cc1ccc2c(c1)ccc(c2)C=O 10.412281 52.530446 162.371535 199.693796 151.959 147.163 TAM_with_aldehyde_dia_205_08-net TAM aldehyde 2 205 dia 8 close-packed 12.52476 12.19207 12.52476 0.645799 1527.74 2365.66 0.326975 0.506311 0.09295 0.14393 O=Cc1ccc2c(c1)ccc(c2)C=O 13.124693 62.584836 165.925211 195.897088 152.801 133.312 TAM_with_aldehyde_dia_205 TAM aldehyde 2 205 dia 1 none 32.41484 26.28898 32.37824 0.0807248 653.409 8094.28 0.867275 10.7436 0.069025 0.855065 O=Cc1ccc2c(c1)ccc(c2)C=O 1.477561 8.275036 50.796627 92.254897 49.3191 83.9799 TAM_with_aldehyde_dia_206_02-net_max-sym TAM aldehyde 2 206 dia 2 max-symmetry 9.30537 7.04374 9.30537 0.539417 2326.5 4312.98 0.264625 0.490576 0.082575 0.153082 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 11.750462 56.425885 167.619282 200.208725 155.869 143.783 TAM_with_aldehyde_dia_206_02-net TAM aldehyde 2 206 dia 2 close-packed 13.85856 9.86658 13.85856 0.539417 1771.33 3283.79 0.3969 0.735794 0.1157 0.214491 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 8.753770 38.430074 131.912528 175.622651 123.159 137.193 TAM_with_aldehyde_dia_206_03-net_max-sym TAM aldehyde 2 206 dia 3 max-symmetry 6.80323 4.68637 6.09300 0.809126 1243.84 1537.26 0.0551 0.0680982 0.0076 0.00939285 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 35.481378 91.056051 133.387760 142.409129 97.9064 51.3531 TAM_with_aldehyde_dia_206_03-net TAM aldehyde 2 206 dia 3 close-packed 11.88188 6.94432 11.43489 0.809126 1583.41 1956.94 0.240225 0.296894 0.0744 0.0919511 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 13.420459 51.844839 135.939435 161.916430 122.519 110.072 TAM_with_aldehyde_dia_206_04-net_max-sym TAM aldehyde 2 206 dia 4 max-symmetry 5.54766 2.97185 5.54766 1.07883 0 0 0 0 0 0 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 23.414727 48.109068 76.423071 84.260645 53.0083 36.1516 TAM_with_aldehyde_dia_206_04-net TAM aldehyde 2 206 dia 4 close-packed 9.19632 6.64983 8.85999 1.07883 1238.74 1148.22 0.1201 0.111324 0.033725 0.0312606 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 22.608761 67.961827 119.857966 132.225723 97.2492 64.2639 TAM_with_aldehyde_dia_206_05-net_max-sym TAM aldehyde 2 206 dia 5 max-symmetry 4.23229 3.37921 4.21493 1.34854 66.9977 49.6816 0.00105 0.000778618 0 0 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 3.747899 13.581989 27.477882 31.384444 23.73 17.8025 TAM_with_aldehyde_dia_206_05-net TAM aldehyde 2 206 dia 5 close-packed 7.57944 3.95255 5.99170 1.34854 643.756 477.372 0.0306 0.0226912 0.003875 0.00287347 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 27.657370 52.569895 72.369196 77.631151 44.7118 25.0613 TAM_with_aldehyde_dia_206_06-net_max-sym TAM aldehyde 2 206 dia 6 max-symmetry 3.98819 2.63071 3.98815 1.61825 0 0 0 0 0 0 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 5.425709 13.312650 20.408725 22.203246 14.983 8.8906 TAM_with_aldehyde_dia_206 TAM aldehyde 2 206 dia 1 none 15.85663 12.56163 15.85663 0.269709 1706.62 6327.64 0.585 2.16901 0.1409 0.522416 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O 3.611374 19.271945 96.791992 152.440296 93.1806 133.168 TAM_with_aldehyde_dia_207 TAM aldehyde 2 207 dia 1 none 17.15998 12.81874 15.98510 0.253416 1673.57 6604.02 0.612025 2.4151 0.141775 0.559455 O=CC(C(CC(=O)O)C=O)Cc1ccc(c(c1)[N+](=O)[O-])OC 2.865073 15.809768 85.683624 139.805787 82.8186 123.996 TAM_with_aldehyde_dia_208_02-net_max-sym TAM aldehyde 2 208 dia 2 max-symmetry 12.82368 9.16234 12.57362 0.384308 2190.74 5700.5 0.392075 1.02021 0.122825 0.319601 O=Cc1cc(OCCC(CCCC(C)C)C)c(cc1OCCC(CCCC(C)C)C)C=O 5.059393 28.078211 128.539663 177.197662 123.48 149.119 TAM_with_aldehyde_dia_208_02-net TAM aldehyde 2 208 dia 2 close-packed 14.33032 11.08597 14.11779 0.384308 1834.33 4773.08 0.414325 1.07811 0.11135 0.289742 O=Cc1cc(OCCC(CCCC(C)C)C)c(cc1OCCC(CCCC(C)C)C)C=O 5.503851 25.449377 97.404406 140.217828 91.9006 114.768 TAM_with_aldehyde_dia_208 TAM aldehyde 2 208 dia 1 none 18.63355 14.49749 17.77669 0.192154 1546.76 8049.6 0.650275 3.38414 0.1325 0.689552 O=Cc1cc(OCCC(CCCC(C)C)C)c(cc1OCCC(CCCC(C)C)C)C=O 2.561425 13.995757 76.180921 124.802197 73.6195 110.806 TAM_with_aldehyde_dia_209_02-net TAM aldehyde 2 209 dia 2 close-packed 14.08820 9.98688 14.03260 0.511465 1626.73 3180.53 0.34505 0.67463 0.097075 0.189798 O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2(C1(C=O)C2)C)(C)C 5.543564 26.431509 108.095733 149.220159 102.552 122.789 TAM_with_aldehyde_dia_209 TAM aldehyde 2 209 dia 1 none 18.02488 13.83692 17.89856 0.255733 1516.37 5929.51 0.615925 2.40847 0.12775 0.499545 O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2(C1(C=O)C2)C)(C)C 2.742300 15.390646 82.542244 136.242010 79.7999 120.851 TAM_with_aldehyde_dia_210_02-net_max-sym TAM aldehyde 2 210 dia 2 max-symmetry 12.45562 10.54837 12.34082 0.313527 2052.62 6546.88 0.518625 1.65416 0.1536 0.48991 O=Cc1cn(nc1c1ccc(o1)C=O)c1ccccc1 3.866973 21.298089 115.330804 176.037619 111.464 154.74 TAM_with_aldehyde_dia_210_02-net TAM aldehyde 2 210 dia 2 close-packed 18.81191 13.44128 18.81191 0.313527 1623.33 5177.63 0.545475 1.7398 0.1168 0.372536 O=Cc1cn(nc1c1ccc(o1)C=O)c1ccccc1 4.404338 22.594969 100.856384 152.135551 96.452 129.541 TAM_with_aldehyde_dia_210_03-net_max-sym TAM aldehyde 2 210 dia 3 max-symmetry 11.40363 10.44565 11.40363 0.470291 2388.26 5078.27 0.31465 0.669054 0.10895 0.231665 O=Cc1cn(nc1c1ccc(o1)C=O)c1ccccc1 8.140874 43.229667 153.947226 193.484791 145.806 150.255 TAM_with_aldehyde_dia_210_03-net TAM aldehyde 2 210 dia 3 close-packed 11.90861 10.07790 11.90861 0.470291 2074.08 4410.21 0.3428 0.728911 0.11065 0.23528 O=Cc1cn(nc1c1ccc(o1)C=O)c1ccccc1 7.598989 37.606561 138.486762 181.972908 130.888 144.366 TAM_with_aldehyde_dia_210 TAM aldehyde 2 210 dia 1 none 23.72941 18.19685 23.71317 0.156764 1084.35 6917.11 0.7547 4.81426 0.100325 0.639977 O=Cc1cn(nc1c1ccc(o1)C=O)c1ccccc1 2.085665 11.590673 66.597043 114.473653 64.5114 102.883 TAM_with_aldehyde_dia_211_02-net TAM aldehyde 2 211 dia 2 close-packed 19.36892 14.61906 19.04028 0.272777 1490.63 5464.64 0.597125 2.18906 0.119925 0.439645 O=Cc1cc2CCCN(c2c(c1)C=O)C 3.756863 19.486818 91.900797 142.853407 88.1439 123.367 TAM_with_aldehyde_dia_211 TAM aldehyde 2 211 dia 1 none 22.66365 19.21002 22.66365 0.136388 1048.62 7688.52 0.771975 5.66012 0.102175 0.749147 O=Cc1cc2CCCN(c2c(c1)C=O)C 1.907928 10.778089 62.863114 109.885207 60.9552 99.1071 TAM_with_aldehyde_dia_212_02-net_max-sym TAM aldehyde 2 212 dia 2 max-symmetry 9.40766 6.78836 9.40766 0.920376 1604.03 1742.79 0.1497 0.162651 0.0505 0.0548689 O=C[C@@H](O[C@@H](n1cnc2c1nc(N)[nH]c2=O)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 14.925558 56.870825 135.196912 157.715455 120.271 100.845 TAM_with_aldehyde_dia_212_02-net TAM aldehyde 2 212 dia 2 close-packed 9.40827 6.78380 9.40827 0.920376 1604.13 1742.91 0.149725 0.162678 0.05015 0.0544886 O=C[C@@H](O[C@@H](n1cnc2c1nc(N)[nH]c2=O)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 14.943444 56.502449 135.157735 157.703617 120.214 101.201 TAM_with_aldehyde_dia_212 TAM aldehyde 2 212 dia 1 none 14.93415 11.96164 14.28299 0.460188 1911.85 4154.49 0.46425 1.00883 0.121 0.262936 O=C[C@@H](O[C@@H](n1cnc2c1nc(N)[nH]c2=O)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O 5.057351 24.884713 110.240054 162.141232 105.183 137.257 TAM_with_aldehyde_dia_213_02-net_max-sym TAM aldehyde 2 213 dia 2 max-symmetry 13.71811 11.61470 13.41855 0.233546 1709.12 7318.15 0.64095 2.74443 0.157725 0.67535 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 2.814848 15.803311 95.523059 160.921025 92.7082 145.118 TAM_with_aldehyde_dia_213_02-net TAM aldehyde 2 213 dia 2 close-packed 24.61423 19.76980 24.61423 0.233546 1100.14 4710.6 0.6884 2.94761 0.090625 0.38804 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 2.430989 13.274752 71.881877 118.925481 69.4509 105.651 TAM_with_aldehyde_dia_213_03-net_max-sym TAM aldehyde 2 213 dia 3 max-symmetry 11.92573 10.73277 11.92573 0.350318 2319.39 6620.81 0.470975 1.34442 0.147375 0.420689 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 5.205219 29.275212 145.134913 203.297960 139.93 174.023 TAM_with_aldehyde_dia_213_03-net TAM aldehyde 2 213 dia 3 close-packed 22.23791 16.56148 22.15806 0.350318 1308.29 3734.59 0.554825 1.58377 0.092325 0.263546 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 3.107338 16.520366 82.049529 129.613248 78.9422 113.093 TAM_with_aldehyde_dia_213_04-net_max-sym TAM aldehyde 2 213 dia 4 max-symmetry 11.42062 10.02000 10.94346 0.467091 2184.92 4677.72 0.33935 0.726518 0.11105 0.237748 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 7.620230 40.399054 152.036879 196.307017 144.417 155.908 TAM_with_aldehyde_dia_213_04-net TAM aldehyde 2 213 dia 4 close-packed 16.66032 13.29837 16.50657 0.467091 1519.74 3253.63 0.4231 0.905819 0.0901 0.192896 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 3.966566 20.488358 93.945305 140.555094 89.9787 120.067 TAM_with_aldehyde_dia_213_05-net_max-sym TAM aldehyde 2 213 dia 5 max-symmetry 10.87903 10.28729 10.87903 0.583864 1721.98 2949.29 0.2871 0.491724 0.09395 0.160911 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 10.913758 54.053870 153.187521 183.505150 142.274 129.451 TAM_with_aldehyde_dia_213_05-net TAM aldehyde 2 213 dia 5 close-packed 11.88245 9.90638 11.55439 0.583864 1726.27 2956.63 0.293675 0.502985 0.0863 0.147808 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 4.973539 26.022969 109.585134 150.004345 104.612 123.981 TAM_with_aldehyde_dia_213_06-net TAM aldehyde 2 213 dia 6 close-packed 9.84538 5.85172 8.82348 0.700637 1879.62 2682.73 0.163575 0.233466 0.0476 0.0679382 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 7.776704 38.838068 119.078053 145.109301 111.301 106.271 TAM_with_aldehyde_dia_213 TAM aldehyde 2 213 dia 1 none 26.95654 21.27628 26.41996 0.116773 853.334 7307.65 0.8202 7.0239 0.085425 0.731549 O=Cc1c(O)c(O)c(c2c1cccc2)C=O 1.804702 10.112704 60.180575 105.886037 58.3759 95.7733 TAM_with_aldehyde_dia_214_02-net_max-sym TAM aldehyde 2 214 dia 2 max-symmetry 21.56486 17.19820 21.46373 0.112131 962.262 8581.62 0.808175 7.20745 0.1025 0.914113 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 1.644754 9.323031 56.918505 103.104169 55.2738 93.7811 TAM_with_aldehyde_dia_214_02-net TAM aldehyde 2 214 dia 2 close-packed 35.48990 28.69275 35.44252 0.112131 683.417 6094.83 0.831175 7.41256 0.064425 0.574553 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 1.853984 10.305679 56.579764 97.558858 54.7258 87.2532 TAM_with_aldehyde_dia_214_03-net_max-sym TAM aldehyde 2 214 dia 3 max-symmetry 19.59359 15.47353 17.59495 0.168196 1445.76 8595.67 0.71385 4.24416 0.142 0.844254 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 2.162507 12.336487 73.538236 129.162714 71.3757 116.826 TAM_with_aldehyde_dia_214_03-net TAM aldehyde 2 214 dia 3 close-packed 31.65436 24.97922 30.99717 0.168196 885.029 5261.89 0.7589 4.512 0.07955 0.472961 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 2.598596 14.057802 69.060105 112.356932 66.4615 98.2991 TAM_with_aldehyde_dia_214_04-net_max-sym TAM aldehyde 2 214 dia 4 max-symmetry 17.85572 15.29032 17.36106 0.224261 1826.95 8146.55 0.620375 2.76631 0.145675 0.649578 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 2.920113 16.653960 92.997293 152.121714 90.0772 135.468 TAM_with_aldehyde_dia_214_04-net TAM aldehyde 2 214 dia 4 close-packed 27.38252 20.90083 27.38252 0.224261 1085.61 4840.83 0.684625 3.0528 0.0914 0.407561 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 3.350668 17.928980 81.720869 127.174051 78.3702 109.245 TAM_with_aldehyde_dia_214_05-net_max-sym TAM aldehyde 2 214 dia 5 max-symmetry 16.72970 14.80967 16.66954 0.280326 1912.97 6824.08 0.547425 1.95281 0.142875 0.509674 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 3.610887 20.564421 103.703643 160.198967 100.093 139.635 TAM_with_aldehyde_dia_214_05-net TAM aldehyde 2 214 dia 5 close-packed 22.68125 17.90809 22.62245 0.280326 1282.55 4575.19 0.61205 2.18335 0.103225 0.368231 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 4.112448 22.063534 94.766590 142.329426 90.6541 120.266 TAM_with_aldehyde_dia_214_06-net_max-sym TAM aldehyde 2 214 dia 6 max-symmetry 16.20084 14.89906 16.20084 0.336392 1937.87 5760.77 0.492725 1.46474 0.130575 0.388164 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 5.049027 27.498932 116.376266 167.711352 111.327 140.212 TAM_with_aldehyde_dia_214_06-net TAM aldehyde 2 214 dia 6 close-packed 20.70957 14.06452 19.59756 0.336392 1483.4 4409.76 0.5418 1.61062 0.113475 0.33733 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 4.894852 26.333323 108.691277 158.377036 103.796 132.044 TAM_with_aldehyde_dia_214_07-net TAM aldehyde 2 214 dia 7 close-packed 19.79071 14.06451 19.59756 0.392457 1666.75 4246.95 0.47155 1.20153 0.1162 0.296083 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 5.921750 31.645548 124.443246 173.007450 118.521 141.362 TAM_with_aldehyde_dia_214 TAM aldehyde 2 214 dia 1 none 38.84535 32.49604 38.51450 0.0560653 480.519 8570.71 0.903375 16.1129 0.051725 0.922585 O=Cc1ccc(cc1)OCCOc1ccc(cc1)C=O 1.276179 7.178277 44.436803 81.707822 43.1606 74.5295 TAM_with_aldehyde_dia_215_02-net_max-sym TAM aldehyde 2 215 dia 2 max-symmetry 13.54027 9.17614 12.45762 0.26867 1938.86 7216.52 0.5712 2.12603 0.17135 0.637771 O=CC(SSC(C=O)(C)C)(C)C 2.808987 15.766410 95.330125 157.949511 92.5211 142.183 TAM_with_aldehyde_dia_215_02-net TAM aldehyde 2 215 dia 2 close-packed 22.05857 15.81586 21.71482 0.26867 1275.77 4748.46 0.6307 2.34749 0.10145 0.3776 O=CC(SSC(C=O)(C)C)(C)C 2.769537 14.655570 75.633373 123.589375 72.8638 108.934 TAM_with_aldehyde_dia_215_03-net_max-sym TAM aldehyde 2 215 dia 3 max-symmetry 11.96759 9.79758 11.95257 0.403005 2462.82 6111.13 0.386675 0.959478 0.13615 0.337837 O=CC(SSC(C=O)(C)C)(C)C 5.290234 29.349350 136.049599 186.413367 130.759 157.064 TAM_with_aldehyde_dia_215_03-net TAM aldehyde 2 215 dia 3 close-packed 17.58687 12.09883 17.22997 0.403005 1572.69 3902.41 0.479275 1.18925 0.1074 0.266498 O=CC(SSC(C=O)(C)C)(C)C 4.349282 21.634449 94.443160 142.386554 90.0939 120.752 TAM_with_aldehyde_dia_215_04-net TAM aldehyde 2 215 dia 4 close-packed 12.26598 7.82810 11.55923 0.537341 1872.28 3484.35 0.326925 0.608413 0.10565 0.196616 O=CC(SSC(C=O)(C)C)(C)C 6.449667 31.144676 117.789616 158.440721 111.34 127.296 TAM_with_aldehyde_dia_215_05-net TAM aldehyde 2 215 dia 5 close-packed 9.15192 7.49679 9.07807 0.671676 1876.58 2793.87 0.189875 0.282689 0.05415 0.0806193 O=CC(SSC(C=O)(C)C)(C)C 9.626100 44.703293 124.625487 149.573857 114.999 104.871 TAM_with_aldehyde_dia_215 TAM aldehyde 2 215 dia 1 none 25.56908 19.60776 24.52877 0.134335 967.519 7202.28 0.784775 5.84192 0.090325 0.672385 O=CC(SSC(C=O)(C)C)(C)C 1.738897 9.830805 57.972572 103.052172 56.2337 93.2214 TAM_with_aldehyde_dia_216_02-net_max-sym TAM aldehyde 2 216 dia 2 max-symmetry 13.58710 11.60873 13.09662 0.203116 1663.19 8188.36 0.657025 3.23473 0.1719 0.846314 O=Cc1cc(C)c(cc1C)C=O 2.473575 13.826874 84.445524 146.260606 81.9719 132.434 TAM_with_aldehyde_dia_216_02-net TAM aldehyde 2 216 dia 2 close-packed 22.08684 18.07906 22.08684 0.203116 1087.1 5352.09 0.713875 3.51461 0.1008 0.496268 O=Cc1cc(C)c(cc1C)C=O 2.970976 15.719358 77.439976 124.941684 74.469 109.222 TAM_with_aldehyde_dia_216_03-net_max-sym TAM aldehyde 2 216 dia 3 max-symmetry 9.82334 8.81496 9.79711 0.304674 2491.49 8177.56 0.48445 1.59006 0.184925 0.60696 O=Cc1cc(C)c(cc1C)C=O 4.411912 24.819357 128.114142 186.826099 123.702 162.007 TAM_with_aldehyde_dia_216_03-net TAM aldehyde 2 216 dia 3 close-packed 17.18679 15.61675 17.18679 0.304674 1341.17 4401.98 0.602825 1.97859 0.112825 0.370314 O=Cc1cc(C)c(cc1C)C=O 5.056660 24.389904 97.864618 146.543993 92.808 122.154 TAM_with_aldehyde_dia_216_04-net_max-sym TAM aldehyde 2 216 dia 4 max-symmetry 10.26698 6.50847 10.26694 0.406232 2875.35 7078.1 0.32405 0.797696 0.105725 0.260257 O=Cc1cc(C)c(cc1C)C=O 9.247956 47.791800 161.712777 204.292442 152.465 156.501 TAM_with_aldehyde_dia_216_04-net TAM aldehyde 2 216 dia 4 close-packed 14.48743 12.61230 14.46873 0.406232 1598.56 3935.08 0.491325 1.20947 0.12835 0.315952 O=Cc1cc(C)c(cc1C)C=O 7.395956 34.133356 120.019070 168.765926 112.623 134.633 TAM_with_aldehyde_dia_216_05-net_max-sym TAM aldehyde 2 216 dia 5 max-symmetry 7.90580 7.43395 7.90580 0.50779 2595.59 5111.54 0.20595 0.405581 0.051175 0.10078 O=Cc1cc(C)c(cc1C)C=O 8.023695 41.008692 137.171177 172.604409 129.147 131.596 TAM_with_aldehyde_dia_216_05-net TAM aldehyde 2 216 dia 5 close-packed 12.43795 8.81047 12.38294 0.50779 1851.86 3646.91 0.380725 0.749768 0.1301 0.256208 O=Cc1cc(C)c(cc1C)C=O 9.852819 45.520453 146.266583 189.321738 136.414 143.801 TAM_with_aldehyde_dia_216_06-net_max-sym TAM aldehyde 2 216 dia 6 max-symmetry 7.18190 6.64114 7.18190 0.609349 2040.48 3348.63 0.1428 0.234349 0.025175 0.0413146 O=Cc1cc(C)c(cc1C)C=O 4.459720 22.575511 81.583020 106.354861 77.1233 83.7793 TAM_with_aldehyde_dia_216_06-net TAM aldehyde 2 216 dia 6 close-packed 11.14949 8.25609 11.14949 0.609349 1889.2 3100.36 0.27865 0.457292 0.09835 0.161402 O=Cc1cc(C)c(cc1C)C=O 13.487330 61.142600 160.925307 191.425356 147.438 130.283 TAM_with_aldehyde_dia_216_07-net_max-sym TAM aldehyde 2 216 dia 7 max-symmetry 7.19054 6.93605 7.19054 0.710907 1643.64 2312.03 0.117175 0.164825 0.020475 0.0288013 O=Cc1cc(C)c(cc1C)C=O 6.127432 27.702437 75.236675 92.287819 69.1092 64.5854 TAM_with_aldehyde_dia_216 TAM aldehyde 2 216 dia 1 none 27.58032 21.92397 27.58032 0.101558 831.812 8190.51 0.827575 8.14878 0.087 0.856653 O=Cc1cc(C)c(cc1C)C=O 1.644439 9.290538 55.575463 99.305473 53.931 90.0149 TAM_with_aldehyde_dia_217_02-net_max-sym TAM aldehyde 2 217 dia 2 max-symmetry 13.98876 10.48550 13.98876 0.214859 1754.59 8166.22 0.63 2.93215 0.175275 0.815767 O=CCCCC(C=O)O 2.340152 13.140362 81.686737 142.189969 79.3466 129.05 TAM_with_aldehyde_dia_217_02-net TAM aldehyde 2 217 dia 2 close-packed 23.21022 18.35865 23.21022 0.214859 1145.64 5332.04 0.6852 3.18906 0.098 0.456112 O=CCCCC(C=O)O 2.267385 12.419430 69.202426 116.973753 66.935 104.554 TAM_with_aldehyde_dia_217_03-net_max-sym TAM aldehyde 2 217 dia 3 max-symmetry 11.72014 10.45624 11.61905 0.322289 2505.84 7775.15 0.4527 1.40464 0.144775 0.449209 O=CCCCC(C=O)O 4.158026 23.308761 122.477778 180.053803 118.32 156.745 TAM_with_aldehyde_dia_217_03-net TAM aldehyde 2 217 dia 3 close-packed 19.31499 14.29489 19.31145 0.322289 1411.77 4380.46 0.559075 1.7347 0.110325 0.342317 O=CCCCC(C=O)O 3.173997 17.056686 85.404703 134.685268 82.2307 117.629 TAM_with_aldehyde_dia_217_04-net_max-sym TAM aldehyde 2 217 dia 4 max-symmetry 11.74154 9.27451 11.56582 0.429719 2334.68 5433.05 0.3208 0.746535 0.099925 0.232536 O=CCCCC(C=O)O 5.026471 27.723161 124.494326 168.626019 119.468 140.903 TAM_with_aldehyde_dia_217_04-net TAM aldehyde 2 217 dia 4 close-packed 14.69778 10.36729 13.72316 0.429719 1680.08 3909.73 0.4337 1.00927 0.1172 0.272737 O=CCCCC(C=O)O 4.369881 22.966614 104.124249 152.424450 99.7544 129.458 TAM_with_aldehyde_dia_217_05-net TAM aldehyde 2 217 dia 5 close-packed 11.33678 8.24464 11.33489 0.537148 1911.55 3558.7 0.307875 0.573166 0.09945 0.185144 O=CCCCC(C=O)O 5.990164 31.771215 125.112068 164.219553 119.122 132.448 TAM_with_aldehyde_dia_217 TAM aldehyde 2 217 dia 1 none 26.77054 21.78404 26.28270 0.10743 878.082 8173.55 0.815275 7.58892 0.08735 0.81309 O=CCCCC(C=O)O 1.571031 9.020159 53.456129 96.649934 51.8851 87.6298 TAM_with_aldehyde_dia_218_02-net_max-sym TAM aldehyde 2 218 dia 2 max-symmetry 13.13422 10.98622 13.13422 0.263671 1868.33 7085.84 0.59425 2.25375 0.163375 0.619616 O=Cc1c(Cl)c(C=O)cc2c1cccc2 3.159374 17.798349 105.100160 170.495430 101.941 152.697 TAM_with_aldehyde_dia_218_02-net TAM aldehyde 2 218 dia 2 close-packed 21.02259 15.59493 20.52068 0.263671 1301.3 4935.3 0.647225 2.45467 0.11135 0.422306 O=Cc1c(Cl)c(C=O)cc2c1cccc2 3.793465 19.537048 90.393274 141.074154 86.5998 121.537 TAM_with_aldehyde_dia_218 TAM aldehyde 2 218 dia 1 none 24.57603 19.79007 24.57603 0.131836 976.863 7409.7 0.793825 6.02132 0.092075 0.698408 O=Cc1c(Cl)c(C=O)cc2c1cccc2 1.912415 10.729795 62.923993 109.716499 61.0116 98.9867 TAM_with_aldehyde_dia_219_02-net TAM aldehyde 2 219 dia 2 close-packed 13.60960 10.53343 12.45751 0.432194 2003.12 4634.78 0.385175 0.891209 0.123775 0.286388 O=CC(C=O)SCc1ccccc1 5.661525 27.991033 116.133544 162.610198 110.472 134.619 TAM_with_aldehyde_dia_219 TAM aldehyde 2 219 dia 1 none 19.02599 14.14708 19.02599 0.216097 1574.4 7285.64 0.652525 3.01959 0.146675 0.678747 O=CC(C=O)SCc1ccccc1 2.532947 14.448103 80.896386 136.433884 78.3634 121.986 TAM_with_aldehyde_dia_220_02-net_max-sym TAM aldehyde 2 220 dia 2 max-symmetry 13.70677 11.89704 13.19828 0.32241 1898.89 5889.67 0.5503 1.70683 0.151425 0.469665 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 5.102204 28.144585 137.817889 199.908720 132.716 171.764 TAM_with_aldehyde_dia_220_02-net TAM aldehyde 2 220 dia 2 close-packed 21.14659 17.79235 20.32960 0.32241 1186.7 3680.71 0.6299 1.95372 0.1007 0.312335 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 3.683144 19.575566 92.037905 141.601666 88.3548 122.026 TAM_with_aldehyde_dia_220_03-net_max-sym TAM aldehyde 2 220 dia 3 max-symmetry 12.12475 9.70606 11.74837 0.483616 2194.66 4538.02 0.38045 0.786678 0.132925 0.274857 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 11.922132 58.855299 185.266536 227.236454 173.344 168.381 TAM_with_aldehyde_dia_220_03-net TAM aldehyde 2 220 dia 3 close-packed 18.54933 14.50700 18.53782 0.483616 1291.41 2670.32 0.500675 1.03527 0.095925 0.19835 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 4.744611 24.584679 103.190105 149.427135 98.4455 124.842 TAM_with_aldehyde_dia_220_04-net TAM aldehyde 2 220 dia 4 close-packed 17.62842 11.52306 17.35643 0.644821 1314.75 2038.93 0.38085 0.590629 0.084525 0.131083 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 6.422709 30.788017 111.493976 151.670213 105.071 120.882 TAM_with_aldehyde_dia_220_05-net TAM aldehyde 2 220 dia 5 close-packed 14.13660 8.70480 13.66415 0.806026 1310.02 1625.28 0.271125 0.336372 0.07315 0.0907539 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 8.315437 38.317691 118.659392 149.068656 110.344 110.751 TAM_with_aldehyde_dia_220_06-net TAM aldehyde 2 220 dia 6 close-packed 11.40838 7.36980 11.07130 0.967231 1263.6 1306.41 0.16965 0.175398 0.054525 0.0563722 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 12.973793 51.626752 119.272719 137.406634 106.299 85.7799 TAM_with_aldehyde_dia_220_07-net TAM aldehyde 2 220 dia 7 close-packed 8.82562 5.64737 8.44608 1.12844 1128.22 999.812 0.073575 0.0652008 0.016425 0.0145555 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 22.653114 62.706089 101.463949 111.149323 78.8108 48.4432 TAM_with_aldehyde_dia_220_08-net TAM aldehyde 2 220 dia 8 close-packed 6.51547 5.64737 6.46608 1.28964 464.259 359.991 0.0251 0.0194628 0.00345 0.00267516 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 16.974725 43.211886 65.866683 71.535949 48.892 28.3241 TAM_with_aldehyde_dia_220 TAM aldehyde 2 220 dia 1 none 23.73656 19.33724 23.57736 0.161205 1039.14 6446.06 0.76545 4.74829 0.097525 0.604974 O=Cc1ccc2c(c1)c1nc3c(cc1cc2)ccc1c3cc(C=O)cc1 2.582218 14.093279 76.392339 126.731066 73.8101 112.638 TAM_with_aldehyde_dia_221_02-net_max-sym TAM aldehyde 2 221 dia 2 max-symmetry 14.09361 11.61988 14.06960 0.225818 1702.73 7540.31 0.637475 2.82296 0.165425 0.73256 COc1ccc(c2c1c(C=O)ccc2OC)C=O 2.686555 15.042613 89.769035 151.617102 87.0825 136.574 TAM_with_aldehyde_dia_221_02-net TAM aldehyde 2 221 dia 2 close-packed 25.88163 20.27443 25.88163 0.225818 1058.35 4686.77 0.687625 3.04505 0.0907 0.401652 COc1ccc(c2c1c(C=O)ccc2OC)C=O 2.366525 12.816132 68.462834 113.329089 66.0963 100.513 TAM_with_aldehyde_dia_221_03-net_max-sym TAM aldehyde 2 221 dia 3 max-symmetry 9.25041 8.07898 8.99442 0.338726 2558.92 7554.54 0.4583 1.35301 0.17545 0.51797 COc1ccc(c2c1c(C=O)ccc2OC)C=O 4.904403 27.713253 138.534142 196.692860 133.63 168.98 TAM_with_aldehyde_dia_221_03-net TAM aldehyde 2 221 dia 3 close-packed 22.37265 16.66570 22.11780 0.338726 1223.46 3611.95 0.552875 1.63222 0.08915 0.263192 COc1ccc(c2c1c(C=O)ccc2OC)C=O 3.208685 16.120249 76.503694 121.206912 73.295 105.087 TAM_with_aldehyde_dia_221_04-net_max-sym TAM aldehyde 2 221 dia 4 max-symmetry 8.78880 6.29077 8.42380 0.451635 2936.73 6502.43 0.2918 0.646097 0.0942 0.208575 COc1ccc(c2c1c(C=O)ccc2OC)C=O 11.198137 55.692723 170.435517 209.360482 159.237 153.668 TAM_with_aldehyde_dia_221_04-net TAM aldehyde 2 221 dia 4 close-packed 17.00032 13.49841 16.99756 0.451635 1388.32 3073.98 0.4213 0.932833 0.091175 0.201878 COc1ccc(c2c1c(C=O)ccc2OC)C=O 4.145233 19.773164 85.937019 129.661428 81.7918 109.888 TAM_with_aldehyde_dia_221_05-net_max-sym TAM aldehyde 2 221 dia 5 max-symmetry 7.81235 6.82531 7.73530 0.564544 2468 4371.68 0.179375 0.317734 0.040775 0.0722264 COc1ccc(c2c1c(C=O)ccc2OC)C=O 13.932649 59.413491 147.093749 174.362459 133.161 114.949 TAM_with_aldehyde_dia_221_05-net TAM aldehyde 2 221 dia 5 close-packed 11.76220 9.87907 11.67543 0.564544 1551.74 2748.66 0.291525 0.51639 0.0882 0.156232 COc1ccc(c2c1c(C=O)ccc2OC)C=O 5.393480 24.846500 98.740997 137.155483 93.3475 112.309 TAM_with_aldehyde_dia_221_06-net_max-sym TAM aldehyde 2 221 dia 6 max-symmetry 7.99135 6.08177 7.81722 0.677453 1771.48 2614.91 0.11305 0.166875 0.019175 0.0283046 COc1ccc(c2c1c(C=O)ccc2OC)C=O 10.450726 43.014188 109.983794 131.126061 99.5331 88.1119 TAM_with_aldehyde_dia_221_06-net TAM aldehyde 2 221 dia 6 close-packed 8.60314 6.81061 8.60314 0.677453 1662.7 2454.34 0.161925 0.23902 0.04845 0.0715179 COc1ccc(c2c1c(C=O)ccc2OC)C=O 7.914054 36.042026 106.980574 131.730913 99.0665 95.6889 TAM_with_aldehyde_dia_221_07-net_max-sym TAM aldehyde 2 221 dia 7 max-symmetry 6.91955 6.47790 6.71830 0.790362 1143.67 1447.03 0.075625 0.0956841 0.012775 0.0161635 COc1ccc(c2c1c(C=O)ccc2OC)C=O 7.996917 32.446554 83.422519 100.896578 75.4256 68.45 TAM_with_aldehyde_dia_221 TAM aldehyde 2 221 dia 1 none 28.16365 22.31588 28.11192 0.112909 852.584 7551.09 0.81685 7.2346 0.084475 0.74817 COc1ccc(c2c1c(C=O)ccc2OC)C=O 1.756120 9.807533 58.071209 102.003285 56.3151 92.1958 TAM_with_aldehyde_dia_222 TAM aldehyde 2 222 dia 1 none 17.34259 13.36274 17.33051 0.248189 1676.47 6754.81 0.622325 2.50747 0.153025 0.616567 CCOC(=O)c1cccc(c1[N+](=O)[O-])C(C=O)C=O 2.962742 16.212228 85.802115 140.620954 82.8394 124.409 TAM_with_aldehyde_dia_223_02-net_max-sym TAM aldehyde 2 223 dia 2 max-symmetry 14.28608 12.32246 14.25740 0.192418 1529.18 7947.16 0.684725 3.55852 0.151375 0.786698 O=Cc1ccc2c(c1)[nH]cc2C=O 2.323376 12.969103 80.122667 140.566946 77.7993 127.598 TAM_with_aldehyde_dia_223_02-net TAM aldehyde 2 223 dia 2 close-packed 24.87093 19.28467 24.87093 0.192418 1003.19 5213.58 0.733425 3.81162 0.090325 0.46942 O=Cc1ccc2c(c1)[nH]cc2C=O 2.482063 13.547735 73.126740 120.779996 70.6447 107.232 TAM_with_aldehyde_dia_223_03-net_max-sym TAM aldehyde 2 223 dia 3 max-symmetry 13.27955 12.35524 13.01795 0.288627 2151.43 7454.01 0.53435 1.85135 0.16265 0.563529 O=Cc1ccc2c(c1)[nH]cc2C=O 3.929962 21.975414 118.649533 181.843056 114.72 159.868 TAM_with_aldehyde_dia_223_03-net TAM aldehyde 2 223 dia 3 close-packed 20.32843 15.91173 18.89036 0.288627 1242.23 4303.92 0.6279 2.17547 0.10375 0.35946 O=Cc1ccc2c(c1)[nH]cc2C=O 3.672029 19.566052 91.383272 141.022630 87.7112 121.457 TAM_with_aldehyde_dia_223_04-net_max-sym TAM aldehyde 2 223 dia 4 max-symmetry 13.60470 11.71956 13.60470 0.384837 2294.91 5963.33 0.411725 1.06987 0.121 0.314419 O=Cc1ccc2c(c1)[nH]cc2C=O 6.346985 32.990296 143.161111 195.520897 136.814 162.531 TAM_with_aldehyde_dia_223_04-net TAM aldehyde 2 223 dia 4 close-packed 14.83646 12.70733 14.83646 0.384837 1479.67 3844.93 0.51945 1.34979 0.115425 0.299933 O=Cc1ccc2c(c1)[nH]cc2C=O 4.990971 26.103119 111.315986 162.263456 106.325 136.16 TAM_with_aldehyde_dia_223_05-net_max-sym TAM aldehyde 2 223 dia 5 max-symmetry 12.80653 12.26263 12.57544 0.481046 1942.2 4037.46 0.33715 0.700869 0.100725 0.209388 O=Cc1ccc2c(c1)[nH]cc2C=O 5.882221 32.288569 132.644794 174.320064 126.763 142.031 TAM_with_aldehyde_dia_223_05-net TAM aldehyde 2 223 dia 5 close-packed 13.09014 11.88693 12.77294 0.481046 1699.76 3533.47 0.41705 0.866965 0.1193 0.248001 O=Cc1ccc2c(c1)[nH]cc2C=O 6.429988 34.019774 135.082515 182.425818 128.653 148.406 TAM_with_aldehyde_dia_223_06-net_max-sym TAM aldehyde 2 223 dia 6 max-symmetry 12.43370 11.76014 12.43370 0.577255 1641.18 2843.08 0.301025 0.521477 0.090775 0.157253 O=Cc1ccc2c(c1)[nH]cc2C=O 7.794197 41.645122 143.412939 178.620219 135.619 136.975 TAM_with_aldehyde_dia_223_06-net TAM aldehyde 2 223 dia 6 close-packed 12.92866 11.86222 12.67133 0.577255 1750.77 3032.92 0.3191 0.552789 0.095175 0.164875 O=Cc1ccc2c(c1)[nH]cc2C=O 8.620558 45.246223 151.320250 187.292455 142.7 142.046 TAM_with_aldehyde_dia_223 TAM aldehyde 2 223 dia 1 none 28.67701 23.69077 27.52368 0.0962091 762.022 7920.47 0.8422 8.75385 0.07875 0.818529 O=Cc1ccc2c(c1)[nH]cc2C=O 1.586625 8.924224 53.957515 97.077554 52.3709 88.1533 TAM_with_aldehyde_dia_224_02-net_max-sym TAM aldehyde 2 224 dia 2 max-symmetry 13.80558 9.82503 13.80558 0.271175 1961.65 7233.89 0.56665 2.08961 0.166525 0.614088 O=Cc1cc(ccc1O)c1ccccc1C=O 3.181112 17.808294 103.346545 166.988023 100.165 149.18 TAM_with_aldehyde_dia_224_02-net TAM aldehyde 2 224 dia 2 close-packed 18.96557 14.66940 18.66879 0.271175 1498.66 5526.57 0.60235 2.22126 0.1142 0.421131 O=Cc1cc(ccc1O)c1ccccc1C=O 3.965925 20.068098 91.973386 143.296211 88.0075 123.228 TAM_with_aldehyde_dia_224_03-net_max-sym TAM aldehyde 2 224 dia 3 max-symmetry 11.03198 9.04266 10.19896 0.406762 2535.92 6234.42 0.373475 0.918166 0.134475 0.330599 O=Cc1cc(ccc1O)c1ccccc1C=O 6.636623 34.635222 148.408861 199.037512 141.772 164.402 TAM_with_aldehyde_dia_224 TAM aldehyde 2 224 dia 1 none 25.06663 19.53225 25.02104 0.135587 998.57 7364.77 0.782 5.7675 0.09625 0.709875 O=Cc1cc(ccc1O)c1ccccc1C=O 1.891129 10.606324 61.648643 108.176570 59.7575 97.5702 TAM_with_aldehyde_dia_225_02-net_max-sym TAM aldehyde 2 225 dia 2 max-symmetry 14.57016 11.99263 14.57016 0.208725 1613.77 7731.53 0.65915 3.15798 0.155 0.742603 O=Cc1ccc(cc1O)c1ccccc1C=O 2.377116 13.376802 81.636001 142.068992 79.2589 128.692 TAM_with_aldehyde_dia_225_02-net TAM aldehyde 2 225 dia 2 close-packed 25.35062 20.66171 25.35062 0.208725 1080.48 5176.55 0.703875 3.37226 0.091275 0.437297 O=Cc1ccc(cc1O)c1ccccc1C=O 2.557584 13.716071 71.307161 117.559936 68.7496 103.844 TAM_with_aldehyde_dia_225_03-net_max-sym TAM aldehyde 2 225 dia 3 max-symmetry 13.21321 10.46056 12.65351 0.313088 2388.83 7629.89 0.491825 1.57088 0.164475 0.525332 O=Cc1ccc(cc1O)c1ccccc1C=O 4.025699 22.878630 124.091155 185.155037 120.065 162.276 TAM_with_aldehyde_dia_225_03-net TAM aldehyde 2 225 dia 3 close-packed 21.41972 15.86629 21.37523 0.313088 1350.93 4314.87 0.582425 1.86026 0.10115 0.323072 O=Cc1ccc(cc1O)c1ccccc1C=O 3.896335 19.808988 87.824529 135.146965 83.9282 115.338 TAM_with_aldehyde_dia_225_04-net_max-sym TAM aldehyde 2 225 dia 4 max-symmetry 12.13498 10.52823 12.13498 0.417451 2653.58 6356.62 0.34525 0.827044 0.1051 0.251766 O=Cc1ccc(cc1O)c1ccccc1C=O 6.870588 36.846336 150.590052 199.491134 143.719 162.645 TAM_with_aldehyde_dia_225_04-net TAM aldehyde 2 225 dia 4 close-packed 15.82031 11.69576 15.69672 0.417451 1628.5 3901.07 0.460375 1.10283 0.110675 0.265121 O=Cc1ccc(cc1O)c1ccccc1C=O 5.388940 26.773832 106.359186 153.744121 100.97 126.97 TAM_with_aldehyde_dia_225_05-net TAM aldehyde 2 225 dia 5 close-packed 11.35603 8.83825 11.04362 0.521813 1900.35 3641.82 0.339175 0.649993 0.110825 0.212384 O=Cc1ccc(cc1O)c1ccccc1C=O 7.141252 35.650932 129.021462 169.719438 121.88 134.069 TAM_with_aldehyde_dia_225_06-net TAM aldehyde 2 225 dia 6 close-packed 10.34889 8.26323 10.09461 0.626176 1831.14 2924.32 0.2329 0.37194 0.07385 0.117938 O=Cc1ccc(cc1O)c1ccccc1C=O 9.269717 45.592890 132.311750 160.551131 123.042 114.958 TAM_with_aldehyde_dia_225 TAM aldehyde 2 225 dia 1 none 28.79419 23.81150 28.79419 0.104363 808.434 7746.39 0.828725 7.94082 0.0796 0.762725 O=Cc1ccc(cc1O)c1ccccc1C=O 1.607172 9.023486 54.544706 97.736009 52.9375 88.7125 TAM_with_aldehyde_dia_226_02-net_max-sym TAM aldehyde 2 226 dia 2 max-symmetry 13.05169 8.16732 12.99500 0.309548 2123.56 6860.18 0.50895 1.64417 0.165125 0.533439 O=Cc1cccc(c1O)c1ccccc1C=O 3.915757 21.742785 117.709399 179.508391 113.794 157.766 TAM_with_aldehyde_dia_226_02-net TAM aldehyde 2 226 dia 2 close-packed 19.68748 13.38748 19.68748 0.309548 1458.07 4710.31 0.577075 1.86425 0.115625 0.373528 O=Cc1cccc(c1O)c1ccccc1C=O 3.762657 19.623781 92.205312 142.862348 88.4427 123.239 TAM_with_aldehyde_dia_226_03-net TAM aldehyde 2 226 dia 3 close-packed 15.77243 10.51871 15.76655 0.464322 1758.03 3786.23 0.407475 0.877569 0.1118 0.240781 O=Cc1cccc(c1O)c1ccccc1C=O 6.040257 29.554947 116.709198 163.353893 110.669 133.799 TAM_with_aldehyde_dia_226_04-net TAM aldehyde 2 226 dia 4 close-packed 11.44191 6.61027 11.36012 0.619096 1950 3149.75 0.24275 0.392104 0.0784 0.126636 O=Cc1cccc(c1O)c1ccccc1C=O 9.627796 45.495307 138.657061 170.043321 129.029 124.548 TAM_with_aldehyde_dia_226 TAM aldehyde 2 226 dia 1 none 22.90019 16.55922 22.90019 0.154774 1122.5 7252.52 0.7515 4.85546 0.106225 0.686323 O=Cc1cccc(c1O)c1ccccc1C=O 2.150956 11.853954 67.302679 115.652413 65.1517 103.798 TAM_with_aldehyde_dia_227_02-net_max-sym TAM aldehyde 2 227 dia 2 max-symmetry 15.73225 12.91694 15.73222 0.182936 1490.91 8149.92 0.6996 3.82429 0.14975 0.818593 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 2.256494 12.713314 77.552910 136.000541 75.2964 123.287 TAM_with_aldehyde_dia_227_02-net TAM aldehyde 2 227 dia 2 close-packed 27.12750 20.86025 26.73571 0.182936 973.715 5322.72 0.747525 4.08627 0.08735 0.47749 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 2.461736 13.323043 69.266524 114.573345 66.8048 101.25 TAM_with_aldehyde_dia_227_03-net_max-sym TAM aldehyde 2 227 dia 3 max-symmetry 12.82578 10.28851 12.64626 0.274404 2232.7 8136.54 0.54715 1.99396 0.17565 0.640115 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 3.536430 20.315837 117.707523 183.035359 114.171 162.72 TAM_with_aldehyde_dia_227_03-net TAM aldehyde 2 227 dia 3 close-packed 23.57396 18.19890 22.47350 0.274404 1195.76 4357.65 0.646525 2.35611 0.093375 0.340283 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 3.981384 19.577794 83.106000 128.664923 79.1246 109.087 TAM_with_aldehyde_dia_227_04-net_max-sym TAM aldehyde 2 227 dia 4 max-symmetry 11.24693 9.29183 10.35743 0.365872 2753.07 7524.68 0.4058 1.10913 0.144425 0.394742 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 6.700860 37.336735 151.765339 201.783220 145.064 164.446 TAM_with_aldehyde_dia_227_04-net TAM aldehyde 2 227 dia 4 close-packed 19.71341 16.15048 19.71341 0.365872 1422.52 3888.04 0.545125 1.48994 0.101275 0.276805 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 5.852708 26.706174 97.011857 142.451611 91.1591 115.745 TAM_with_aldehyde_dia_227_05-net_max-sym TAM aldehyde 2 227 dia 5 max-symmetry 10.56251 8.83863 10.15503 0.457339 2482.32 5427.74 0.2987 0.653125 0.10115 0.221171 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 8.542564 43.866658 148.355064 189.385782 139.812 145.519 TAM_with_aldehyde_dia_227_05-net TAM aldehyde 2 227 dia 5 close-packed 16.08317 12.48757 15.64785 0.457339 1651.35 3610.77 0.4473 0.978048 0.10875 0.237788 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 7.825406 34.249040 111.999821 156.813120 104.174 122.564 TAM_with_aldehyde_dia_227_06-net_max-sym TAM aldehyde 2 227 dia 6 max-symmetry 9.77041 9.29181 9.64680 0.548807 2119.8 3862.56 0.2469 0.449885 0.081425 0.148367 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 9.751615 46.802406 138.368745 172.252928 128.617 125.451 TAM_with_aldehyde_dia_227_06-net TAM aldehyde 2 227 dia 6 close-packed 13.11486 9.56214 12.84788 0.548807 1874.49 3415.57 0.347275 0.632781 0.1062 0.193511 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 10.031462 42.688749 130.535385 170.289224 120.504 127.6 TAM_with_aldehyde_dia_227_07-net_max-sym TAM aldehyde 2 227 dia 7 max-symmetry 9.90076 8.61847 9.90076 0.640275 1925.15 3006.76 0.2171 0.339073 0.0681 0.106361 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 12.459764 53.233238 133.363539 159.545710 120.904 106.312 TAM_with_aldehyde_dia_227_07-net TAM aldehyde 2 227 dia 7 close-packed 11.67465 8.32607 11.58049 0.640275 2030.02 3170.54 0.249925 0.39034 0.080675 0.126001 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 13.525559 56.529830 144.158942 172.555381 130.633 116.026 TAM_with_aldehyde_dia_227_08-net_max-sym TAM aldehyde 2 227 dia 8 max-symmetry 9.33125 8.80504 9.33125 0.731743 1803.28 2464.36 0.197775 0.270279 0.05965 0.0815177 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 17.213221 63.706497 135.220349 156.397940 118.007 92.6914 TAM_with_aldehyde_dia_227 TAM aldehyde 2 227 dia 1 none 30.72442 24.30778 30.72442 0.0914679 744.532 8139.82 0.84955 9.28796 0.076025 0.831166 O=Cc1cccc(c1)c1ccc(c(c1)C=O)O 1.569898 8.774710 53.393532 95.651025 51.8236 86.8763 TAM_with_aldehyde_dia_228_02-net_max-sym TAM aldehyde 2 228 dia 2 max-symmetry 16.15498 13.65470 16.10957 0.161559 1330.21 8233.58 0.730525 4.52171 0.13705 0.848295 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 2.032412 11.470278 70.063450 124.683749 68.031 113.213 TAM_with_aldehyde_dia_228_02-net TAM aldehyde 2 228 dia 2 close-packed 29.40197 23.66312 28.76565 0.161559 877.718 5432.79 0.77205 4.77874 0.081825 0.50647 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 2.226857 12.169864 64.514523 108.303533 62.2877 96.1337 TAM_with_aldehyde_dia_228_03-net_max-sym TAM aldehyde 2 228 dia 3 max-symmetry 14.52976 11.18498 12.96265 0.242339 1994.52 8230.28 0.593 2.44699 0.185925 0.767211 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 2.961757 16.936737 101.594787 166.662076 98.633 149.725 TAM_with_aldehyde_dia_228_03-net TAM aldehyde 2 228 dia 3 close-packed 25.30528 19.97446 25.21588 0.242339 1080.04 4456.75 0.678275 2.79887 0.09455 0.390156 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 3.355827 16.978205 77.149364 122.409509 73.7935 105.431 TAM_with_aldehyde_dia_228_04-net_max-sym TAM aldehyde 2 228 dia 4 max-symmetry 13.50078 10.91234 13.42764 0.323119 2489.92 7705.9 0.46535 1.44018 0.146225 0.452543 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 5.113991 28.578069 132.255223 188.458292 127.141 159.88 TAM_with_aldehyde_dia_228_04-net TAM aldehyde 2 228 dia 4 close-packed 21.03228 16.97225 20.00247 0.323119 1285.35 3977.96 0.582825 1.80375 0.104175 0.322405 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 4.588783 22.115518 90.285834 136.408463 85.6971 114.293 TAM_with_aldehyde_dia_228_05-net_max-sym TAM aldehyde 2 228 dia 5 max-symmetry 12.13735 10.62495 12.13733 0.403898 2365.44 5856.52 0.36385 0.900846 0.1158 0.286706 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 6.080440 33.018568 133.769989 180.912035 127.69 147.893 TAM_with_aldehyde_dia_228_05-net TAM aldehyde 2 228 dia 5 close-packed 15.94760 13.34851 15.56573 0.403898 1486.27 3679.81 0.4913 1.2164 0.11215 0.277669 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 5.843784 27.424826 104.278198 151.183864 98.4344 123.759 TAM_with_aldehyde_dia_228_06-net_max-sym TAM aldehyde 2 228 dia 6 max-symmetry 11.67155 10.43853 11.67155 0.484678 1952.02 4027.45 0.30585 0.631038 0.09755 0.201268 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 7.682654 38.176972 131.061415 169.185630 123.379 131.009 TAM_with_aldehyde_dia_228_06-net TAM aldehyde 2 228 dia 6 close-packed 15.09013 10.54934 14.65401 0.484678 1691.79 3490.55 0.401375 0.828127 0.119475 0.246504 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 7.091107 33.461926 121.089040 166.257326 113.998 132.795 TAM_with_aldehyde_dia_228_07-net_max-sym TAM aldehyde 2 228 dia 7 max-symmetry 11.59596 10.28765 11.59596 0.565458 1755.72 3104.96 0.27615 0.488366 0.088575 0.156643 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 8.375798 41.310676 133.861482 169.144632 125.486 127.834 TAM_with_aldehyde_dia_228_07-net TAM aldehyde 2 228 dia 7 close-packed 13.10578 10.54934 12.85297 0.565458 1848.1 3268.33 0.309525 0.547389 0.097875 0.17309 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 9.152409 42.846509 137.194895 173.166425 128.042 130.32 TAM_with_aldehyde_dia_228_08-net_max-sym TAM aldehyde 2 228 dia 8 max-symmetry 10.85119 10.55580 10.85119 0.646237 1617.44 2502.85 0.2584 0.399853 0.081225 0.125689 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 11.144165 48.027038 133.930012 163.195625 122.786 115.169 TAM_with_aldehyde_dia_228 TAM aldehyde 2 228 dia 1 none 32.16851 27.23152 31.54676 0.0807796 664.002 8219.92 0.8643 10.6995 0.070825 0.876768 O=Cc1cccc(c1)c1ccc(c(c1)O)C=O 1.468667 8.132070 50.242356 91.042918 48.7737 82.9108 TAM_with_aldehyde_dia_229_02-net_max-sym TAM aldehyde 2 229 dia 2 max-symmetry 15.19682 12.30970 15.19680 0.216026 1674.46 7751.22 0.6479 2.99918 0.15765 0.729774 O=Cc1cccc(c1)c1cccc(c1O)C=O 2.585969 14.474029 86.904817 148.506931 84.3188 134.033 TAM_with_aldehyde_dia_229_02-net TAM aldehyde 2 229 dia 2 close-packed 25.24393 19.51119 25.24393 0.216026 1081.39 5005.82 0.702925 3.25389 0.096275 0.445664 O=Cc1cccc(c1)c1cccc(c1O)C=O 2.372248 12.936165 69.398409 115.705664 67.0262 102.769 TAM_with_aldehyde_dia_229_03-net_max-sym TAM aldehyde 2 229 dia 3 max-symmetry 12.90272 12.21564 12.90272 0.324039 2295.3 7083.41 0.48585 1.49936 0.163225 0.50372 O=Cc1cccc(c1)c1cccc(c1O)C=O 4.507585 25.301543 131.180141 192.234075 126.673 166.933 TAM_with_aldehyde_dia_229_04-net_max-sym TAM aldehyde 2 229 dia 4 max-symmetry 12.61565 11.30252 12.61565 0.432052 2440.07 5647.64 0.351825 0.814312 0.11025 0.255178 O=Cc1cccc(c1)c1cccc(c1O)C=O 8.428949 43.487186 157.469095 202.512317 149.04 159.025 TAM_with_aldehyde_dia_229 TAM aldehyde 2 229 dia 1 none 27.40700 22.41917 27.40700 0.108013 843.77 7811.75 0.82245 7.61437 0.085375 0.790415 O=Cc1cccc(c1)c1cccc(c1O)C=O 1.684202 9.419218 56.501784 100.629745 54.8176 91.2105 TAM_with_aldehyde_dia_230_02-net_max-sym TAM aldehyde 2 230 dia 2 max-symmetry 17.04750 14.27833 16.48203 0.164187 1350.16 8223.35 0.72455 4.41297 0.1348 0.821017 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 2.071870 11.699554 71.021599 126.102227 68.9497 114.403 TAM_with_aldehyde_dia_230_02-net TAM aldehyde 2 230 dia 2 close-packed 27.97921 22.84085 27.97921 0.164187 975.648 5942.31 0.75575 4.603 0.0873 0.531712 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 2.659612 14.121640 70.796329 116.278108 68.1367 102.156 TAM_with_aldehyde_dia_230_03-net_max-sym TAM aldehyde 2 230 dia 3 max-symmetry 14.82660 11.79585 14.69511 0.24628 2025.9 8226.01 0.588075 2.38783 0.1895 0.76945 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 3.026207 17.356080 102.926788 167.696172 99.9006 150.34 TAM_with_aldehyde_dia_230_03-net TAM aldehyde 2 230 dia 3 close-packed 22.23498 18.10179 21.89079 0.24628 1275.39 5178.62 0.6495 2.63724 0.1038 0.421472 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 4.230009 21.426327 91.555065 139.965896 87.3251 118.54 TAM_with_aldehyde_dia_230_04-net_max-sym TAM aldehyde 2 230 dia 4 max-symmetry 13.56869 11.45535 13.56869 0.328373 2581.05 7860.11 0.456375 1.38981 0.147075 0.44789 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 5.366749 30.178212 137.933618 193.825935 132.567 163.648 TAM_with_aldehyde_dia_230_04-net TAM aldehyde 2 230 dia 4 close-packed 16.93151 13.25354 16.93151 0.328373 1572.71 4789.39 0.545075 1.65993 0.118425 0.360642 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 5.861652 29.269808 113.612650 164.354218 107.751 135.084 TAM_with_aldehyde_dia_230_05-net_max-sym TAM aldehyde 2 230 dia 5 max-symmetry 12.39497 11.05641 12.39497 0.410466 2478.18 6037.46 0.350375 0.853602 0.115175 0.280595 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 6.787868 36.320529 140.075422 186.616797 133.288 150.296 TAM_with_aldehyde_dia_230_05-net TAM aldehyde 2 230 dia 5 close-packed 14.82065 12.64750 14.82065 0.410466 1872.71 4562.4 0.44135 1.07524 0.12765 0.310988 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 7.642336 38.152620 139.552295 189.139480 131.91 150.987 TAM_with_aldehyde_dia_230_06-net_max-sym TAM aldehyde 2 230 dia 6 max-symmetry 12.08569 10.66327 12.00635 0.49256 2098.48 4260.35 0.290825 0.590436 0.095725 0.194342 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 8.448672 42.046373 136.577670 173.368989 128.129 131.323 TAM_with_aldehyde_dia_230_06-net TAM aldehyde 2 230 dia 6 close-packed 13.41031 12.50221 13.41031 0.49256 1888.1 3833.23 0.35535 0.721435 0.10285 0.208807 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 10.466558 50.066602 157.827482 197.615500 147.361 147.549 TAM_with_aldehyde_dia_230 TAM aldehyde 2 230 dia 1 none 31.37783 26.56474 30.52933 0.0820933 676.527 8240.95 0.861275 10.4914 0.070825 0.862738 O=Cc1ccc(cc1)c1ccc(c(c1)C=O)O 1.480597 8.250532 50.639016 91.604928 49.1584 83.3544 TAM_with_aldehyde_dia_231_02-net_max-sym TAM aldehyde 2 231 dia 2 max-symmetry 17.48792 15.00588 17.40040 0.13341 1090.04 8170.63 0.7793 5.84139 0.116825 0.875684 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 1.821671 10.262475 62.666039 112.769868 60.8444 102.507 TAM_with_aldehyde_dia_231_02-net TAM aldehyde 2 231 dia 2 close-packed 33.64436 27.14871 33.64436 0.13341 728.948 5463.96 0.8114 6.082 0.067775 0.50802 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 1.792208 9.941598 57.004589 98.922510 55.2124 88.9809 TAM_with_aldehyde_dia_231_03-net_max-sym TAM aldehyde 2 231 dia 3 max-symmetry 15.41070 13.06372 15.29148 0.200115 1635.8 8174.31 0.6681 3.33858 0.1701 0.850011 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 2.422399 13.853271 85.221469 147.072695 82.7991 133.219 TAM_with_aldehyde_dia_231_03-net TAM aldehyde 2 231 dia 3 close-packed 28.97523 22.92539 28.97523 0.200115 911.165 4553.21 0.734875 3.67226 0.077675 0.388152 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 2.346209 12.750824 66.251585 109.583292 63.9054 96.8325 TAM_with_aldehyde_dia_231_04-net_max-sym TAM aldehyde 2 231 dia 4 max-symmetry 15.69071 12.07173 15.67774 0.26682 2182.75 8180.59 0.560175 2.09945 0.17175 0.643692 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 4.028636 22.745594 113.352761 172.325897 109.324 149.58 TAM_with_aldehyde_dia_231_04-net TAM aldehyde 2 231 dia 4 close-packed 24.44072 19.38634 24.39763 0.26682 1096.14 4108.15 0.6564 2.46008 0.088125 0.330279 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 2.961226 15.796686 75.443582 120.170038 72.4824 104.373 TAM_with_aldehyde_dia_231_05-net_max-sym TAM aldehyde 2 231 dia 5 max-symmetry 13.86752 12.70357 13.86752 0.333525 2335.78 7003.32 0.455825 1.36669 0.1348 0.404167 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 5.479308 30.025299 128.021498 181.581571 122.542 151.556 TAM_with_aldehyde_dia_231_05-net TAM aldehyde 2 231 dia 5 close-packed 19.59380 16.62311 19.59380 0.333525 1279.64 3836.7 0.57805 1.73315 0.097025 0.290908 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 3.600858 18.945205 84.953774 130.741942 81.3529 111.797 TAM_with_aldehyde_dia_231_06-net_max-sym TAM aldehyde 2 231 dia 6 max-symmetry 13.24614 12.41517 13.24614 0.40023 2229.81 5571.32 0.3838 0.958948 0.110425 0.275904 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 5.342517 29.119050 119.135029 166.129967 113.793 137.011 TAM_with_aldehyde_dia_231_06-net TAM aldehyde 2 231 dia 6 close-packed 15.29769 12.80239 15.25113 0.40023 1462.68 3654.61 0.50205 1.2544 0.105075 0.262536 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 4.218444 22.096348 95.195743 142.586070 90.9773 120.49 TAM_with_aldehyde_dia_231_07-net_max-sym TAM aldehyde 2 231 dia 7 max-symmetry 13.27233 11.96832 13.27233 0.466935 1842.59 3946.13 0.345425 0.739771 0.095875 0.205328 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 5.220747 28.064500 113.561306 156.632346 108.341 128.568 TAM_with_aldehyde_dia_231_07-net TAM aldehyde 2 231 dia 7 close-packed 13.90327 12.08359 13.86598 0.466935 1644.64 3522.2 0.426275 0.912921 0.116175 0.248803 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 4.865968 25.864166 108.227318 155.232848 103.361 129.369 TAM_with_aldehyde_dia_231_08-net_max-sym TAM aldehyde 2 231 dia 8 max-symmetry 12.71347 12.07187 12.71347 0.53364 1701.72 3188.89 0.3205 0.600592 0.089575 0.167857 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 5.583415 29.568714 112.281608 151.218656 106.698 121.65 TAM_with_aldehyde_dia_231_08-net TAM aldehyde 2 231 dia 8 close-packed 13.75116 12.08359 13.75116 0.53364 1794.58 3362.9 0.347675 0.651516 0.10075 0.188798 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 6.110805 32.308272 120.009020 160.235229 113.898 127.927 TAM_with_aldehyde_dia_231 TAM aldehyde 2 231 dia 1 none 36.07953 30.38429 36.06082 0.066705 544.984 8170.06 0.8893 13.3318 0.0586 0.878495 O=Cc1ccc(cc1)c1ccc(c(c1)O)C=O 1.364862 7.621273 47.100586 86.112507 45.7357 78.4912 TAM_with_aldehyde_dia_232_02-net_max-sym TAM aldehyde 2 232 dia 2 max-symmetry 17.05247 13.69314 17.02376 0.16228 1315.18 8104.38 0.730775 4.50317 0.13335 0.821727 O=Cc1ccc(cc1)c1cccc(c1O)C=O 2.056760 11.613303 70.602190 125.505234 68.5454 113.892 TAM_with_aldehyde_dia_232_02-net TAM aldehyde 2 232 dia 2 close-packed 28.24395 22.48721 28.24395 0.16228 887.931 5471.59 0.767725 4.73086 0.083075 0.511923 O=Cc1ccc(cc1)c1cccc(c1O)C=O 2.195802 12.156312 66.560537 111.794420 64.3647 99.6381 TAM_with_aldehyde_dia_232_03-net_max-sym TAM aldehyde 2 232 dia 3 max-symmetry 15.05498 11.67114 14.93188 0.24342 1971.29 8098.28 0.59735 2.45399 0.18975 0.779516 O=Cc1ccc(cc1)c1cccc(c1O)C=O 2.995627 17.082703 102.131232 167.303250 99.1356 150.221 TAM_with_aldehyde_dia_232_03-net TAM aldehyde 2 232 dia 3 close-packed 23.78906 18.24796 23.45590 0.24342 1113.21 4573.19 0.673525 2.76692 0.095925 0.394071 O=Cc1ccc(cc1)c1cccc(c1O)C=O 3.063782 16.638277 81.681785 129.297542 78.618 112.659 TAM_with_aldehyde_dia_232_04-net_max-sym TAM aldehyde 2 232 dia 4 max-symmetry 13.82477 10.95192 13.45599 0.32456 2554.27 7869.94 0.466075 1.43602 0.1524 0.469558 O=Cc1ccc(cc1)c1cccc(c1O)C=O 5.332376 29.948742 137.945461 194.368355 132.613 164.42 TAM_with_aldehyde_dia_232_04-net TAM aldehyde 2 232 dia 4 close-packed 18.60778 14.63337 18.38567 0.32456 1337.41 4120.69 0.578125 1.78126 0.108425 0.334067 O=Cc1ccc(cc1)c1cccc(c1O)C=O 4.003703 21.385307 97.615885 147.369152 93.6122 125.984 TAM_with_aldehyde_dia_232_05-net_max-sym TAM aldehyde 2 232 dia 5 max-symmetry 12.24150 10.50688 12.24150 0.405701 2524.46 6222.48 0.36155 0.891174 0.11835 0.291718 O=Cc1ccc(cc1)c1cccc(c1O)C=O 7.362876 39.475782 145.773935 191.760336 138.411 152.285 TAM_with_aldehyde_dia_232_05-net TAM aldehyde 2 232 dia 5 close-packed 16.14855 14.46612 16.14855 0.405701 1545.62 3809.76 0.485925 1.19774 0.11745 0.289499 O=Cc1ccc(cc1)c1cccc(c1O)C=O 4.870188 26.561715 115.844631 167.099959 110.974 140.538 TAM_with_aldehyde_dia_232_06-net_max-sym TAM aldehyde 2 232 dia 6 max-symmetry 11.67245 10.41963 11.67245 0.486841 2142.08 4399.95 0.29545 0.606872 0.09355 0.192157 O=Cc1ccc(cc1)c1cccc(c1O)C=O 8.793106 42.208063 138.242273 178.126313 129.449 135.918 TAM_with_aldehyde_dia_232_06-net TAM aldehyde 2 232 dia 6 close-packed 15.06523 14.46612 14.96888 0.486841 1688.69 3468.67 0.39615 0.813716 0.105175 0.216036 O=Cc1ccc(cc1)c1cccc(c1O)C=O 6.299579 34.111015 135.430263 180.516634 129.131 146.406 TAM_with_aldehyde_dia_232 TAM aldehyde 2 232 dia 1 none 31.93552 26.76144 31.93552 0.0811401 657.105 8098.4 0.86485 10.6587 0.068525 0.844527 O=Cc1ccc(cc1)c1cccc(c1O)C=O 1.474248 8.246418 50.499583 91.486798 49.0253 83.2404 TAM_with_aldehyde_dia_233_02-net_max-sym TAM aldehyde 2 233 dia 2 max-symmetry 15.83590 13.08286 15.01648 0.180439 1413.69 7834.76 0.7136 3.9548 0.140525 0.778796 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 2.201407 12.406875 75.700936 133.788223 73.4995 121.381 TAM_with_aldehyde_dia_233_02-net TAM aldehyde 2 233 dia 2 close-packed 28.43702 22.98095 27.32411 0.180439 922.946 5115.01 0.755525 4.18715 0.080975 0.448767 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 2.154176 11.846639 65.252215 110.231902 63.098 98.3853 TAM_with_aldehyde_dia_233_03-net_max-sym TAM aldehyde 2 233 dia 3 max-symmetry 12.94744 10.19690 12.10131 0.270658 2115.11 7814.71 0.5665 2.09305 0.18475 0.682595 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 3.396757 19.397639 113.419604 179.279065 110.023 159.881 TAM_with_aldehyde_dia_233_03-net TAM aldehyde 2 233 dia 3 close-packed 25.05427 18.62097 24.74608 0.270658 1116.91 4126.63 0.65425 2.41726 0.09 0.332523 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 2.978284 15.478164 75.363818 121.141824 72.3855 105.664 TAM_with_aldehyde_dia_233_04-net_max-sym TAM aldehyde 2 233 dia 4 max-symmetry 12.56010 9.54321 12.29447 0.360878 2497.12 6919.58 0.4384 1.21482 0.14485 0.401383 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 6.237039 34.428744 146.125633 200.499683 139.889 166.071 TAM_with_aldehyde_dia_233_04-net TAM aldehyde 2 233 dia 4 close-packed 20.97165 15.31060 20.97165 0.360878 1314.54 3642.62 0.555025 1.53799 0.100925 0.279666 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 3.922400 19.616639 85.855751 132.209144 81.9334 112.593 TAM_with_aldehyde_dia_233_05-net_max-sym TAM aldehyde 2 233 dia 5 max-symmetry 10.81760 9.46249 10.75153 0.451097 2322.84 5149.31 0.34 0.753718 0.121675 0.269731 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 7.722099 40.447832 142.621425 184.159719 134.899 143.712 TAM_with_aldehyde_dia_233_05-net TAM aldehyde 2 233 dia 5 close-packed 15.95717 12.59122 15.95717 0.451097 1505.81 3338.1 0.4577 1.01464 0.107325 0.23792 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 4.892893 23.939743 97.423111 143.900597 92.5302 119.961 TAM_with_aldehyde_dia_233_06-net_max-sym TAM aldehyde 2 233 dia 6 max-symmetry 10.09540 9.20973 10.09540 0.541316 2208.37 4079.62 0.269475 0.497814 0.091475 0.168986 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 8.900595 44.983615 146.182571 183.520160 137.282 138.537 TAM_with_aldehyde_dia_233_06-net TAM aldehyde 2 233 dia 6 close-packed 13.03277 9.36168 13.01524 0.541316 1697.53 3135.92 0.361625 0.668048 0.114975 0.212399 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 5.920085 29.086811 112.604529 156.075778 106.684 126.989 TAM_with_aldehyde_dia_233_07-net_max-sym TAM aldehyde 2 233 dia 7 max-symmetry 10.21335 9.05891 10.21332 0.631536 1774.47 2809.77 0.2248 0.355958 0.075675 0.119827 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 6.718326 34.102666 116.354268 150.080914 109.636 115.978 TAM_with_aldehyde_dia_233_07-net TAM aldehyde 2 233 dia 7 close-packed 11.91173 9.03223 11.38288 0.631536 1813.89 2872.19 0.266125 0.421393 0.092175 0.145954 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 7.794153 38.344320 124.836945 158.043802 117.043 119.699 TAM_with_aldehyde_dia_233 TAM aldehyde 2 233 dia 1 none 30.33046 25.39513 30.04831 0.0902194 704.361 7807.21 0.856025 9.48826 0.070775 0.784477 O=Cc1scc(c1)c1ccc(c(c1)C=O)O 1.540429 8.610980 52.742364 94.932925 51.2019 86.3219 TAM_with_aldehyde_dia_234_02-net_max-sym TAM aldehyde 2 234 dia 2 max-symmetry 17.04041 14.28210 15.36060 0.155881 1238.08 7942.48 0.7481 4.79918 0.12625 0.809914 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 1.962946 11.075315 67.828389 121.465336 65.8654 110.39 TAM_with_aldehyde_dia_234_02-net TAM aldehyde 2 234 dia 2 close-packed 29.34954 23.80707 29.34954 0.155881 811.3 5204.62 0.790075 5.06846 0.076175 0.488675 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 2.171503 12.050531 65.791617 110.594069 63.6201 98.5435 TAM_with_aldehyde_dia_234_03-net_max-sym TAM aldehyde 2 234 dia 3 max-symmetry 14.74344 11.86023 14.49772 0.233821 1859.38 7952.14 0.623775 2.66774 0.18125 0.775165 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 2.752041 15.792507 96.308698 161.611503 93.5567 145.819 TAM_with_aldehyde_dia_234_03-net TAM aldehyde 2 234 dia 3 close-packed 23.76465 20.16918 23.69235 0.233821 1001.98 4285.25 0.70885 3.03159 0.08785 0.375715 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 3.198257 17.152814 81.461218 128.312143 78.263 111.159 TAM_with_aldehyde_dia_234_04-net_max-sym TAM aldehyde 2 234 dia 4 max-symmetry 13.74479 11.01264 13.58297 0.311762 2439.06 7823.48 0.500025 1.60387 0.159275 0.510887 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 4.977346 28.047791 131.687776 189.588021 126.71 161.54 TAM_with_aldehyde_dia_234_04-net TAM aldehyde 2 234 dia 4 close-packed 19.34530 16.05424 19.15338 0.311762 1191.3 3821.18 0.627475 2.01268 0.101075 0.324206 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 4.303442 22.615680 97.326782 145.911210 93.0233 123.296 TAM_with_aldehyde_dia_234_05-net_max-sym TAM aldehyde 2 234 dia 5 max-symmetry 12.48310 10.88554 12.48310 0.389702 2565.97 6584.45 0.393325 1.0093 0.12155 0.311905 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 6.668712 36.352581 141.319198 191.019856 134.65 154.667 TAM_with_aldehyde_dia_234_05-net TAM aldehyde 2 234 dia 5 close-packed 16.70949 14.75515 16.70949 0.389702 1380.55 3542.59 0.546375 1.40203 0.11155 0.286244 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 5.351002 28.387465 114.207542 164.391125 108.857 136.004 TAM_with_aldehyde_dia_234_06-net_max-sym TAM aldehyde 2 234 dia 6 max-symmetry 12.18028 10.72432 11.98637 0.467642 2164.04 4627.56 0.32235 0.689309 0.100975 0.215924 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 7.075100 37.114943 135.337608 179.238866 128.263 142.124 TAM_with_aldehyde_dia_234_06-net TAM aldehyde 2 234 dia 6 close-packed 16.01407 14.70140 16.00238 0.467642 1561.34 3338.75 0.465575 0.995579 0.119725 0.256018 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 6.460323 34.616145 133.929741 183.319067 127.469 148.703 TAM_with_aldehyde_dia_234_07-net_max-sym TAM aldehyde 2 234 dia 7 max-symmetry 11.87680 10.67228 11.44714 0.545583 1869.13 3425.94 0.283 0.518711 0.09165 0.167986 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 6.862579 34.754758 121.134781 158.340971 114.272 123.586 TAM_with_aldehyde_dia_234_07-net TAM aldehyde 2 234 dia 7 close-packed 15.68144 14.70140 15.68144 0.545583 1641.33 3008.4 0.3875 0.71025 0.098875 0.181228 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 8.155227 43.201653 151.108228 193.232769 142.953 150.031 TAM_with_aldehyde_dia_234 TAM aldehyde 2 234 dia 1 none 33.93585 28.26397 33.87335 0.0779404 619.425 7947.42 0.8738 11.2111 0.06395 0.820499 O=Cc1scc(c1)c1ccc(c(c1)O)C=O 1.434590 8.033432 49.336926 89.782701 47.9023 81.7493 TAM_with_aldehyde_dia_235_02-net_max-sym TAM aldehyde 2 235 dia 2 max-symmetry 15.83573 13.70758 15.41901 0.179123 1369.45 7645.3 0.7207 4.02349 0.134675 0.751857 O=Cc1scc(c1)c1cccc(c1O)C=O 2.201627 12.429678 75.746312 133.727279 73.5447 121.298 TAM_with_aldehyde_dia_235_02-net TAM aldehyde 2 235 dia 2 close-packed 28.73869 21.93021 28.64357 0.179123 908.724 5073.18 0.760075 4.24331 0.0804 0.448853 O=Cc1scc(c1)c1cccc(c1O)C=O 2.296569 12.572471 67.599332 113.038675 65.3028 100.466 TAM_with_aldehyde_dia_235_03-net_max-sym TAM aldehyde 2 235 dia 3 max-symmetry 12.74376 11.47590 12.46468 0.268685 2058.81 7662.54 0.58015 2.15922 0.175175 0.651972 O=Cc1scc(c1)c1cccc(c1O)C=O 3.359234 19.280677 113.875880 181.130961 110.517 161.85 TAM_with_aldehyde_dia_235_03-net TAM aldehyde 2 235 dia 3 close-packed 24.74309 19.14221 24.44453 0.268685 1135.15 4224.83 0.6612 2.46088 0.087525 0.325754 O=Cc1scc(c1)c1cccc(c1O)C=O 3.572290 18.092327 80.983430 127.233810 77.4111 109.141 TAM_with_aldehyde_dia_235_04-net_max-sym TAM aldehyde 2 235 dia 4 max-symmetry 11.91255 10.02269 11.66769 0.358246 2626.33 7331.08 0.445675 1.24405 0.148875 0.415566 O=Cc1scc(c1)c1cccc(c1O)C=O 6.523704 36.299110 151.339956 204.435962 144.816 168.137 TAM_with_aldehyde_dia_235_04-net TAM aldehyde 2 235 dia 4 close-packed 19.94176 16.17456 19.63243 0.358246 1355.18 3782.81 0.562225 1.56938 0.098325 0.274462 O=Cc1scc(c1)c1cccc(c1O)C=O 5.057102 24.054898 94.579595 141.511942 89.5225 117.457 TAM_with_aldehyde_dia_235_05-net_max-sym TAM aldehyde 2 235 dia 5 max-symmetry 11.40928 10.19047 10.62299 0.447808 2461.27 5496.26 0.336025 0.750378 0.110025 0.245697 O=Cc1scc(c1)c1cccc(c1O)C=O 8.055640 42.551950 151.008018 195.606057 142.952 153.054 TAM_with_aldehyde_dia_235_05-net TAM aldehyde 2 235 dia 5 close-packed 15.92757 12.75275 15.61455 0.447808 1579.56 3527.32 0.464675 1.03767 0.107275 0.239556 O=Cc1scc(c1)c1cccc(c1O)C=O 6.499176 30.400754 109.612510 157.006498 103.113 126.606 TAM_with_aldehyde_dia_235_06-net_max-sym TAM aldehyde 2 235 dia 6 max-symmetry 11.26813 9.81010 10.81534 0.537369 2051.57 3817.8 0.281025 0.522964 0.09135 0.169995 O=Cc1scc(c1)c1cccc(c1O)C=O 8.378277 42.597789 141.070322 178.909693 132.692 136.312 TAM_with_aldehyde_dia_235_06-net TAM aldehyde 2 235 dia 6 close-packed 13.27714 9.52189 13.26924 0.537369 1807.76 3364.08 0.36845 0.685655 0.11165 0.207771 O=Cc1scc(c1)c1cccc(c1O)C=O 8.143438 37.858140 128.561654 171.582827 120.418 133.725 TAM_with_aldehyde_dia_235_07-net_max-sym TAM aldehyde 2 235 dia 7 max-symmetry 10.82043 9.71448 10.45528 0.626931 1832.44 2922.87 0.24835 0.396136 0.08075 0.128802 O=Cc1scc(c1)c1cccc(c1O)C=O 10.069305 46.333704 131.880898 162.946797 121.812 116.613 TAM_with_aldehyde_dia_235_07-net TAM aldehyde 2 235 dia 7 close-packed 11.47576 9.16767 11.04304 0.626931 1935.98 3088.03 0.273125 0.435654 0.088525 0.141204 O=Cc1scc(c1)c1cccc(c1O)C=O 10.972692 50.223632 142.137396 174.074962 131.165 123.851 TAM_with_aldehyde_dia_235 TAM aldehyde 2 235 dia 1 none 31.43791 25.97625 31.43791 0.0895616 684.578 7643.66 0.859725 9.59926 0.0665 0.742506 O=Cc1scc(c1)c1cccc(c1O)C=O 1.548041 8.614231 52.632358 94.919005 51.0843 86.3048 TAM_with_aldehyde_dia_236_02-net_max-sym TAM aldehyde 2 236 dia 2 max-symmetry 17.11810 14.02219 16.32802 0.173223 1359.4 7847.68 0.7218 4.16689 0.131875 0.761303 O=Cc1ccc(s1)c1ccc(c(c1)C=O)O 2.134655 12.068288 73.461741 129.979360 71.3271 117.911 TAM_with_aldehyde_dia_236_02-net TAM aldehyde 2 236 dia 2 close-packed 28.31063 22.98520 27.53300 0.173223 894.443 5163.54 0.764275 4.41209 0.0795 0.458947 O=Cc1ccc(s1)c1ccc(c(c1)C=O)O 2.225052 12.130210 66.706129 112.383234 64.4811 100.253 TAM_with_aldehyde_dia_236_03-net TAM aldehyde 2 236 dia 3 close-packed 24.65499 19.55411 23.68305 0.259834 1110.29 4273.06 0.670575 2.58078 0.09155 0.35234 O=Cc1ccc(s1)c1ccc(c(c1)C=O)O 3.183170 16.889144 81.181608 128.555167 77.9984 111.666 TAM_with_aldehyde_dia_236_04-net TAM aldehyde 2 236 dia 4 close-packed 20.36814 15.77588 20.10063 0.346446 1325.5 3826 0.575425 1.66094 0.100525 0.290161 O=Cc1ccc(s1)c1ccc(c(c1)C=O)O 4.270828 22.061402 96.000936 144.845465 91.7301 122.784 TAM_with_aldehyde_dia_236_05-net TAM aldehyde 2 236 dia 5 close-packed 16.01755 12.75153 15.23866 0.433057 1533.99 3542.23 0.4822 1.11348 0.110525 0.25522 O=Cc1ccc(s1)c1ccc(c(c1)C=O)O 5.409944 27.736817 112.501997 162.007145 107.092 134.27 TAM_with_aldehyde_dia_236_06-net TAM aldehyde 2 236 dia 6 close-packed 13.58837 12.20825 13.45919 0.519668 1754.3 3375.8 0.388875 0.748314 0.114925 0.221151 O=Cc1ccc(s1)c1ccc(c(c1)C=O)O 6.665655 34.797179 132.166706 177.332955 125.501 142.536 TAM_with_aldehyde_dia_236_07-net TAM aldehyde 2 236 dia 7 close-packed 12.80760 12.16912 12.80760 0.60628 1752.14 2889.99 0.301 0.49647 0.089 0.146797 O=Cc1ccc(s1)c1ccc(c(c1)C=O)O 8.343130 42.893126 140.140025 175.700412 131.797 132.807 TAM_with_aldehyde_dia_236 TAM aldehyde 2 236 dia 1 none 31.43649 26.46624 31.43649 0.0866114 679.554 7846.02 0.86115 9.94269 0.06715 0.775302 O=Cc1ccc(s1)c1ccc(c(c1)C=O)O 1.507609 8.418288 51.568175 93.327590 50.0606 84.9093 TAM_with_aldehyde_dia_237_02-net_max-sym TAM aldehyde 2 237 dia 2 max-symmetry 17.47834 14.86316 17.22550 0.140318 1106.99 7889.1 0.775075 5.52368 0.11395 0.812081 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 1.837180 10.454232 63.728054 114.799571 61.8909 104.345 TAM_with_aldehyde_dia_237_02-net TAM aldehyde 2 237 dia 2 close-packed 33.20288 26.90075 32.78905 0.140318 749.85 5343.91 0.80535 5.73944 0.06725 0.479267 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 1.788353 9.968117 57.363443 99.665361 55.5751 89.6972 TAM_with_aldehyde_dia_237_03-net_max-sym TAM aldehyde 2 237 dia 3 max-symmetry 15.53894 14.41972 15.11452 0.210478 1659.59 7884.88 0.665875 3.16364 0.1589 0.754949 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 2.474499 14.213832 87.457946 150.617812 84.9834 136.404 TAM_with_aldehyde_dia_237_03-net TAM aldehyde 2 237 dia 3 close-packed 28.28636 22.74865 28.28636 0.210478 943.388 4482.13 0.721175 3.42637 0.076625 0.364053 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 2.356919 12.824964 66.656957 110.473440 64.3 97.6485 TAM_with_aldehyde_dia_237_04-net_max-sym TAM aldehyde 2 237 dia 4 max-symmetry 16.33261 13.21548 16.13669 0.280637 2139.67 7624.34 0.55415 1.97462 0.149525 0.532806 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 4.016495 22.621946 114.452491 174.274575 110.436 151.653 TAM_with_aldehyde_dia_237_04-net TAM aldehyde 2 237 dia 4 close-packed 23.62679 19.24350 23.62679 0.280637 1139.78 4061.39 0.6373 2.27091 0.08805 0.313751 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 3.000732 15.868817 76.084719 121.300604 73.084 105.432 TAM_with_aldehyde_dia_237_05-net_max-sym TAM aldehyde 2 237 dia 5 max-symmetry 14.54291 13.42333 14.21497 0.350796 2198.78 6267.98 0.461125 1.31451 0.12315 0.351059 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 5.197237 28.762917 127.934966 182.875071 122.738 154.112 TAM_with_aldehyde_dia_237_05-net TAM aldehyde 2 237 dia 5 close-packed 18.56614 15.83206 18.55216 0.350796 1332.69 3799.04 0.553475 1.57777 0.09705 0.276656 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 3.623752 18.953538 85.821363 132.573493 82.1976 113.62 TAM_with_aldehyde_dia_237_06-net_max-sym TAM aldehyde 2 237 dia 6 max-symmetry 14.11529 13.17727 13.96187 0.420955 1892.08 4494.74 0.405825 0.964057 0.1063 0.252521 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 5.291613 29.385706 123.621802 171.452411 118.33 142.067 TAM_with_aldehyde_dia_237_06-net TAM aldehyde 2 237 dia 6 close-packed 14.94624 12.33742 14.94624 0.420955 1529.75 3633.98 0.474075 1.12619 0.107575 0.25555 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 4.224623 22.118056 96.730762 145.124770 92.5061 123.007 TAM_with_aldehyde_dia_237_07-net_max-sym TAM aldehyde 2 237 dia 7 max-symmetry 13.79925 13.19786 13.77009 0.491115 1671.57 3403.63 0.37385 0.761227 0.0996 0.202804 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 6.030721 32.688200 127.376195 171.015490 121.345 138.327 TAM_with_aldehyde_dia_237_07-net TAM aldehyde 2 237 dia 7 close-packed 14.61854 11.64870 13.65598 0.491115 1721.72 3505.74 0.392975 0.800169 0.111225 0.226475 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 4.980673 26.461903 110.781483 156.537024 105.801 130.075 TAM_with_aldehyde_dia_237_08-net TAM aldehyde 2 237 dia 8 close-packed 13.24270 11.64870 12.67954 0.561274 1732.52 3086.77 0.31765 0.565945 0.089925 0.160216 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 6.093244 31.426016 115.328919 154.000914 109.236 122.575 TAM_with_aldehyde_dia_237 TAM aldehyde 2 237 dia 1 none 36.16057 30.08501 36.16057 0.0701592 552.277 7871.76 0.887025 12.643 0.057075 0.813507 O=Cc1ccc(s1)c1ccc(c(c1)O)C=O 1.373794 7.705520 47.671290 87.094623 46.2975 79.3891 TAM_with_aldehyde_dia_238_02-net_max-sym TAM aldehyde 2 238 dia 2 max-symmetry 16.85179 14.22938 15.86305 0.155157 1223.27 7884.06 0.75075 4.83863 0.127025 0.818684 O=Cc1ccc(s1)c1cccc(c1O)C=O 1.961724 11.004285 67.232541 120.202724 65.2708 109.198 TAM_with_aldehyde_dia_238_02-net TAM aldehyde 2 238 dia 2 close-packed 30.95021 24.50711 30.69971 0.155157 843.741 5437.96 0.782875 5.04568 0.07765 0.500459 O=Cc1ccc(s1)c1cccc(c1O)C=O 2.119689 11.536362 62.758640 106.540713 60.639 95.0044 TAM_with_aldehyde_dia_238_03-net_max-sym TAM aldehyde 2 238 dia 3 max-symmetry 14.97680 12.84370 14.58958 0.232736 1831.51 7869.49 0.629725 2.70575 0.181725 0.78082 O=Cc1ccc(s1)c1cccc(c1O)C=O 2.753517 15.771634 94.798002 158.707742 92.0445 142.936 TAM_with_aldehyde_dia_238_03-net TAM aldehyde 2 238 dia 3 close-packed 26.41565 20.69386 25.27755 0.232736 1072.16 4606.76 0.69005 2.96494 0.088875 0.38187 O=Cc1ccc(s1)c1cccc(c1O)C=O 3.148905 16.314044 76.128221 121.737234 72.9793 105.423 TAM_with_aldehyde_dia_238_04-net_max-sym TAM aldehyde 2 238 dia 4 max-symmetry 14.03654 12.49386 13.96293 0.310315 2413.89 7778.84 0.504825 1.62681 0.154475 0.497801 O=Cc1ccc(s1)c1cccc(c1O)C=O 5.148455 28.590166 130.962842 189.071066 125.814 160.481 TAM_with_aldehyde_dia_238_04-net TAM aldehyde 2 238 dia 4 close-packed 21.14767 17.09708 20.76135 0.310315 1305.27 4206.29 0.59805 1.92724 0.100625 0.324267 O=Cc1ccc(s1)c1cccc(c1O)C=O 4.327610 21.341045 89.931990 137.306243 85.6044 115.965 TAM_with_aldehyde_dia_238_05-net_max-sym TAM aldehyde 2 238 dia 5 max-symmetry 14.19289 11.93202 14.19289 0.387894 2380.22 6136.26 0.399175 1.02908 0.1168 0.301113 O=Cc1ccc(s1)c1cccc(c1O)C=O 5.888693 32.097846 131.896073 182.638099 126.007 150.54 TAM_with_aldehyde_dia_238_05-net TAM aldehyde 2 238 dia 5 close-packed 16.40906 13.83059 16.28506 0.387894 1536.62 3961.44 0.5073 1.30783 0.111825 0.288288 O=Cc1ccc(s1)c1cccc(c1O)C=O 5.460055 26.693938 104.891097 153.756548 99.431 127.063 TAM_with_aldehyde_dia_238_06-net_max-sym TAM aldehyde 2 238 dia 6 max-symmetry 13.00901 12.17401 12.95984 0.465472 2019.3 4338.18 0.34735 0.746231 0.103725 0.222838 O=Cc1ccc(s1)c1cccc(c1O)C=O 6.781827 35.251989 128.410248 171.589370 121.628 136.337 TAM_with_aldehyde_dia_238_06-net TAM aldehyde 2 238 dia 6 close-packed 15.50989 11.18772 15.34884 0.465472 1768.98 3800.4 0.418975 0.900107 0.1187 0.25501 O=Cc1ccc(s1)c1cccc(c1O)C=O 6.727207 33.099083 123.256867 170.118948 116.53 137.02 TAM_with_aldehyde_dia_238_07-net_max-sym TAM aldehyde 2 238 dia 7 max-symmetry 12.79765 12.16321 12.75624 0.543051 1787.96 3292.44 0.31675 0.583278 0.094375 0.173787 O=Cc1ccc(s1)c1cccc(c1O)C=O 8.468269 41.057359 132.634940 169.985750 124.167 128.928 TAM_with_aldehyde_dia_238_07-net TAM aldehyde 2 238 dia 7 close-packed 14.09414 9.68811 13.86482 0.543051 1816.51 3345 0.339475 0.625125 0.10265 0.189025 O=Cc1ccc(s1)c1cccc(c1O)C=O 8.857404 41.588853 135.537525 175.361853 126.68 133.773 TAM_with_aldehyde_dia_238 TAM aldehyde 2 238 dia 1 none 34.03960 28.40397 32.15936 0.0775787 612.074 7889.71 0.874975 11.2785 0.064025 0.82529 O=Cc1ccc(s1)c1cccc(c1O)C=O 1.431809 7.955550 48.993253 89.334741 47.5614 81.3792 TAM_with_aldehyde_dia_239_02-net_max-sym TAM aldehyde 2 239 dia 2 max-symmetry 13.41693 11.83101 13.26124 0.269663 1786.24 6623.96 0.626375 2.32281 0.16035 0.594632 O=Cc1cc(Br)cc(n1)C=O 2.717871 15.187185 92.809300 156.844744 90.0914 141.658 TAM_with_aldehyde_dia_239_02-net TAM aldehyde 2 239 dia 2 close-packed 21.70993 16.15539 21.45681 0.269663 1328.73 4927.37 0.65705 2.43656 0.10585 0.392527 O=Cc1cc(Br)cc(n1)C=O 2.940024 15.493987 79.241027 128.917260 76.301 113.423 TAM_with_aldehyde_dia_239_03-net_max-sym TAM aldehyde 2 239 dia 3 max-symmetry 12.46674 11.60021 12.12954 0.404494 2211.65 5467.69 0.469775 1.16139 0.161225 0.398584 O=Cc1cc(Br)cc(n1)C=O 4.883075 26.713248 133.883174 192.667007 129 165.954 TAM_with_aldehyde_dia_239_03-net TAM aldehyde 2 239 dia 3 close-packed 17.77703 12.98690 17.65603 0.404494 1680.32 4154.13 0.50715 1.25379 0.116575 0.2882 O=Cc1cc(Br)cc(n1)C=O 4.850882 23.387125 100.613920 151.250977 95.763 127.864 TAM_with_aldehyde_dia_239_04-net_max-sym TAM aldehyde 2 239 dia 4 max-symmetry 12.30098 10.77254 12.16628 0.539325 2278.22 4224.2 0.350425 0.649747 0.11225 0.20813 O=Cc1cc(Br)cc(n1)C=O 7.968483 41.046956 156.663344 199.945066 148.695 158.898 TAM_with_aldehyde_dia_239_04-net TAM aldehyde 2 239 dia 4 close-packed 12.34377 9.67553 12.20281 0.539325 2001.56 3711.23 0.361375 0.67005 0.1193 0.221202 O=Cc1cc(Br)cc(n1)C=O 7.188699 33.174010 126.219437 172.280565 119.031 139.107 TAM_with_aldehyde_dia_239_05-net TAM aldehyde 2 239 dia 5 close-packed 10.75236 7.57057 10.56022 0.674157 2140.77 3175.48 0.2282 0.338497 0.082675 0.122635 O=Cc1cc(Br)cc(n1)C=O 10.567637 48.007607 142.445436 174.616444 131.878 126.609 TAM_with_aldehyde_dia_239 TAM aldehyde 2 239 dia 1 none 25.56187 20.01410 25.38128 0.134831 926.045 6868.18 0.80855 5.99675 0.087775 0.650998 O=Cc1cc(Br)cc(n1)C=O 1.722768 9.730594 58.149972 103.943861 56.4272 94.2133 TAM_with_aldehyde_dia_240_02-net_max-sym TAM aldehyde 2 240 dia 2 max-symmetry 16.66116 12.31008 16.12598 0.182301 1457.47 7994.86 0.705825 3.87176 0.150625 0.826245 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 2.244068 12.639147 75.584251 131.881676 73.3402 119.243 TAM_with_aldehyde_dia_240_02-net TAM aldehyde 2 240 dia 2 close-packed 27.34365 21.67540 27.34365 0.182301 975.759 5352.47 0.741925 4.06979 0.087075 0.477645 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 2.056940 11.462111 62.896321 105.998298 60.8394 94.5362 TAM_with_aldehyde_dia_240_03-net_max-sym TAM aldehyde 2 240 dia 3 max-symmetry 12.99280 10.01718 12.87731 0.273451 2059.31 7530.82 0.563875 2.06207 0.176025 0.643717 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 3.328419 19.199869 110.652413 174.614614 107.324 155.415 TAM_with_aldehyde_dia_240_03-net TAM aldehyde 2 240 dia 3 close-packed 26.31573 17.35101 25.74859 0.273451 1164.43 4258.28 0.634725 2.32117 0.093325 0.341286 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 2.732390 14.547699 71.704244 115.126030 68.9719 100.578 TAM_with_aldehyde_dia_240_04-net_max-sym TAM aldehyde 2 240 dia 4 max-symmetry 11.92909 8.86940 11.78468 0.364601 2393.25 6564.02 0.447775 1.22812 0.154725 0.424368 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 6.594879 36.112475 148.063889 201.464767 141.469 165.352 TAM_with_aldehyde_dia_240_04-net TAM aldehyde 2 240 dia 4 close-packed 21.70254 14.27642 21.70254 0.364601 1353.06 3711.07 0.528525 1.4496 0.1008 0.276466 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 3.459675 17.981108 80.656491 124.376855 77.1968 106.396 TAM_with_aldehyde_dia_240_05-net_max-sym TAM aldehyde 2 240 dia 5 max-symmetry 10.70203 8.44884 10.66189 0.455752 2444.5 5363.66 0.3321 0.728686 0.120675 0.264782 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 8.873333 45.771749 150.847066 190.508265 141.974 144.737 TAM_with_aldehyde_dia_240_05-net TAM aldehyde 2 240 dia 5 close-packed 16.20579 12.21818 16.09213 0.455752 1543.98 3387.76 0.424525 0.931483 0.106925 0.234612 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 4.252706 21.601908 90.808624 134.549367 86.5559 112.947 TAM_with_aldehyde_dia_240_06-net_max-sym TAM aldehyde 2 240 dia 6 max-symmetry 10.04735 8.54222 9.75995 0.546902 2209 4039.12 0.243975 0.446104 0.0752 0.137502 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 9.730141 46.717491 143.484187 178.831656 133.754 132.114 TAM_with_aldehyde_dia_240_06-net TAM aldehyde 2 240 dia 6 close-packed 12.46538 8.81098 12.46137 0.546902 1719.61 3144.28 0.32435 0.593068 0.1002 0.183214 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 5.112513 26.168410 104.242776 143.809260 99.1303 117.641 TAM_with_aldehyde_dia_240_07-net TAM aldehyde 2 240 dia 7 close-packed 11.07293 8.08456 11.07293 0.638052 1743.89 2733.14 0.228875 0.358709 0.0748 0.117232 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 6.943475 34.790276 113.204538 143.089992 106.261 108.3 TAM_with_aldehyde_dia_240 TAM aldehyde 2 240 dia 1 none 29.63075 24.02192 29.60878 0.0911503 729.166 7999.6 0.85215 9.34884 0.07755 0.850792 COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC 1.559052 8.724032 52.838041 94.374338 51.279 85.6503 TAM_with_aldehyde_dia_241_02-net_max-sym TAM aldehyde 2 241 dia 2 max-symmetry 15.12117 13.49223 14.87883 0.183264 1368.33 7466.43 0.719575 3.92644 0.13475 0.735278 O=Cc1cc2c(s1)sc(c2)C=O 2.151544 12.142788 75.391593 134.191719 73.24 122.049 TAM_with_aldehyde_dia_241_02-net TAM aldehyde 2 241 dia 2 close-packed 27.27144 22.56836 27.24983 0.183264 902.436 4924.24 0.76765 4.18877 0.0794 0.433255 O=Cc1cc2c(s1)sc(c2)C=O 2.512088 13.679335 72.164810 119.540390 69.6527 105.861 TAM_with_aldehyde_dia_241_03-net_max-sym TAM aldehyde 2 241 dia 3 max-symmetry 14.24501 13.50131 14.17468 0.274896 2008.91 7307.88 0.579725 2.10889 0.172275 0.626692 O=Cc1cc2c(s1)sc(c2)C=O 3.442764 19.583754 112.587620 179.076803 109.145 159.493 TAM_with_aldehyde_dia_241_03-net TAM aldehyde 2 241 dia 3 close-packed 23.31148 18.99315 23.31148 0.274896 1117.25 4064.28 0.6758 2.45839 0.0909 0.330671 O=Cc1cc2c(s1)sc(c2)C=O 4.085884 20.878646 91.362225 140.450841 87.2763 119.572 TAM_with_aldehyde_dia_241_04-net_max-sym TAM aldehyde 2 241 dia 4 max-symmetry 14.36648 13.21083 14.36648 0.366528 2265.02 6179.66 0.457225 1.24745 0.130325 0.355566 O=Cc1cc2c(s1)sc(c2)C=O 5.602577 30.518420 141.227495 198.625257 135.625 168.107 TAM_with_aldehyde_dia_241_04-net TAM aldehyde 2 241 dia 4 close-packed 18.28185 14.82836 17.76231 0.366528 1332.75 3636.14 0.58475 1.59538 0.1042 0.284289 O=Cc1cc2c(s1)sc(c2)C=O 5.835872 28.633250 110.764106 161.342277 104.928 132.709 TAM_with_aldehyde_dia_241_05-net_max-sym TAM aldehyde 2 241 dia 5 max-symmetry 13.86090 13.51266 13.86090 0.45816 2015.27 4398.61 0.3751 0.81871 0.103325 0.225522 O=Cc1cc2c(s1)sc(c2)C=O 5.866626 32.397477 138.107164 185.059072 132.241 152.662 TAM_with_aldehyde_dia_241_05-net TAM aldehyde 2 241 dia 5 close-packed 15.78390 12.22228 15.78390 0.45816 1544.96 3372.09 0.493275 1.07664 0.116075 0.25335 O=Cc1cc2c(s1)sc(c2)C=O 7.605783 36.858320 132.522318 183.424478 124.917 146.566 TAM_with_aldehyde_dia_241_06-net_max-sym TAM aldehyde 2 241 dia 6 max-symmetry 13.82905 13.20977 13.80528 0.549792 1727.86 3142.76 0.34065 0.619598 0.0991 0.18025 O=Cc1cc2c(s1)sc(c2)C=O 7.587920 41.192356 148.577567 187.715438 140.99 146.523 TAM_with_aldehyde_dia_241_06-net TAM aldehyde 2 241 dia 6 close-packed 14.11256 12.02466 14.11256 0.549792 1745.44 3174.72 0.4043 0.735369 0.118225 0.215036 O=Cc1cc2c(s1)sc(c2)C=O 9.651703 47.405903 157.264531 201.334238 147.613 153.928 TAM_with_aldehyde_dia_241_07-net TAM aldehyde 2 241 dia 7 close-packed 13.70043 12.02466 13.22852 0.641424 1682.55 2623.14 0.330675 0.515533 0.09845 0.153487 O=Cc1cc2c(s1)sc(c2)C=O 12.615820 59.894824 167.663183 201.837135 155.047 141.942 TAM_with_aldehyde_dia_241 TAM aldehyde 2 241 dia 1 none 30.27866 26.30112 30.27866 0.091632 685.652 7482.67 0.859575 9.38073 0.065925 0.719454 O=Cc1cc2c(s1)sc(c2)C=O 1.513900 8.503969 52.303452 94.800172 50.7896 86.2962 TAM_with_aldehyde_dia_242_02-net TAM aldehyde 2 242 dia 2 close-packed 13.60594 9.82831 13.19796 0.388713 2159.58 5555.71 0.43375 1.11586 0.128875 0.331543 O=Cc1c(C=O)cnc2c1cc[nH]2 5.640784 28.684156 126.930965 179.798938 121.29 151.115 TAM_with_aldehyde_dia_242 TAM aldehyde 2 242 dia 1 none 19.05470 14.76427 18.85884 0.194357 1387.31 7137.94 0.69445 3.57307 0.12875 0.662442 O=Cc1c(C=O)cnc2c1cc[nH]2 2.345158 13.458641 76.228780 130.118589 73.8836 116.66 TAM_with_aldehyde_dia_243_02-net TAM aldehyde 2 243 dia 2 close-packed 14.52137 8.80784 14.44187 0.537095 1906.45 3549.57 0.300475 0.559445 0.080975 0.150765 O=CC1=CN(CCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C(C1C)C=O 7.818013 35.808069 118.546751 156.258204 110.729 120.45 TAM_with_aldehyde_dia_243 TAM aldehyde 2 243 dia 1 none 17.95262 10.63915 16.76109 0.268547 2030.85 7562.34 0.55265 2.05792 0.14885 0.554278 O=CC1=CN(CCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C=C(C1C)C=O 3.510388 19.097303 99.917753 155.666577 96.4074 136.569 TAM_with_aldehyde_dia_244_02-net TAM aldehyde 2 244 dia 2 close-packed 12.56457 8.21570 12.12135 0.448873 2430.86 5415.48 0.3757 0.836985 0.137075 0.305376 O=CC12C3=C4[Fe]5678913(C2=C45)C1(C=O)C6=C7C8=C91 5.577758 29.777005 134.357696 186.421809 128.78 156.645 TAM_with_aldehyde_dia_244 TAM aldehyde 2 244 dia 1 none 18.67586 15.21264 18.67586 0.224437 1455.12 6483.44 0.667875 2.97578 0.1243 0.553831 O=CC12C3=C4[Fe]5678913(C2=C45)C1(C=O)C6=C7C8=C91 2.339406 13.190674 72.855716 123.666864 70.5163 110.476 TAM_with_aldehyde_dia_245_02-net TAM aldehyde 2 245 dia 2 close-packed 12.78200 8.71321 12.37225 0.429966 2337.58 5436.68 0.383075 0.890943 0.1124 0.261416 O=CC(c1ccnc(n1)SC)C=O 6.786876 33.998880 134.725718 183.994271 127.939 149.995 TAM_with_aldehyde_dia_245 TAM aldehyde 2 245 dia 1 none 18.08972 13.42150 18.08972 0.214983 1617.16 7522.29 0.656175 3.05222 0.147325 0.685287 O=CC(c1ccnc(n1)SC)C=O 2.614365 14.674416 80.706865 135.170096 78.0925 120.496 TAM_with_aldehyde_dia_246_02-net_max-sym TAM aldehyde 2 246 dia 2 max-symmetry 17.29897 15.10965 17.00843 0.139091 1139.08 8189.44 0.767775 5.51994 0.117875 0.847466 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 1.821673 10.294854 63.064138 113.532134 61.2425 103.237 TAM_with_aldehyde_dia_246_02-net TAM aldehyde 2 246 dia 2 close-packed 32.19898 26.72182 32.10561 0.139091 722.91 5197.38 0.813125 5.84599 0.071325 0.512793 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 1.992260 11.085549 61.944563 105.401107 59.9523 94.3156 TAM_with_aldehyde_dia_246_03-net_max-sym TAM aldehyde 2 246 dia 3 max-symmetry 15.31587 13.48769 15.28192 0.208637 1710.62 8199.06 0.65125 3.12146 0.175375 0.840576 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 2.459643 14.097344 86.796036 149.127785 84.3364 135.03 TAM_with_aldehyde_dia_246_03-net TAM aldehyde 2 246 dia 3 close-packed 28.71640 23.47884 28.71640 0.208637 879.529 4215.6 0.745275 3.57212 0.0781 0.374335 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 3.017096 16.074557 76.229372 121.304795 73.2123 105.23 TAM_with_aldehyde_dia_246_04-net_max-sym TAM aldehyde 2 246 dia 4 max-symmetry 14.96463 12.14546 14.87725 0.278182 2257.66 8115.77 0.536875 1.92994 0.16925 0.608414 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 4.243102 23.707673 114.667132 172.186069 110.424 148.478 TAM_with_aldehyde_dia_246_04-net TAM aldehyde 2 246 dia 4 close-packed 24.46235 19.90900 23.51652 0.278182 1033.02 3713.48 0.676625 2.43231 0.088 0.316339 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 4.234933 21.727495 90.276805 136.408604 86.0419 114.681 TAM_with_aldehyde_dia_246_05-net_max-sym TAM aldehyde 2 246 dia 5 max-symmetry 13.49574 12.92144 13.25086 0.347728 2446.33 7035.19 0.432125 1.24271 0.13795 0.396718 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 6.272587 33.883732 133.761752 184.229611 127.489 150.346 TAM_with_aldehyde_dia_246_05-net TAM aldehyde 2 246 dia 5 close-packed 19.89795 16.52423 19.56968 0.347728 1187.6 3415.32 0.609225 1.75202 0.096625 0.277875 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 5.487756 27.650437 104.569325 151.580005 99.0816 123.93 TAM_with_aldehyde_dia_246_06-net_max-sym TAM aldehyde 2 246 dia 6 max-symmetry 13.42238 12.19640 13.41404 0.417273 2335.51 5597.07 0.356725 0.854895 0.100575 0.241029 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 5.783868 31.736662 132.108686 182.234391 126.325 150.498 TAM_with_aldehyde_dia_246_06-net TAM aldehyde 2 246 dia 6 close-packed 16.84673 13.96404 16.51206 0.417273 1342.98 3218.46 0.542375 1.29981 0.10645 0.255109 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 6.765712 33.594982 119.436776 167.649049 112.671 134.054 TAM_with_aldehyde_dia_246_07-net_max-sym TAM aldehyde 2 246 dia 7 max-symmetry 12.89912 12.42687 12.89912 0.486819 1837.51 3774.52 0.310125 0.637044 0.08745 0.179636 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 4.282088 22.550504 95.005140 135.026916 90.7231 112.476 TAM_with_aldehyde_dia_246_07-net TAM aldehyde 2 246 dia 7 close-packed 16.17077 13.82364 16.02171 0.486819 1494.59 3070.11 0.474225 0.97413 0.113575 0.2333 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 8.153306 39.948274 136.416349 184.346032 128.263 144.398 TAM_with_aldehyde_dia_246_08-net_max-sym TAM aldehyde 2 246 dia 8 max-symmetry 12.83115 12.14546 12.82250 0.556364 1639.07 2946.04 0.2847 0.511715 0.074625 0.13413 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 4.728087 24.076441 93.601633 128.264372 88.8735 104.188 TAM_with_aldehyde_dia_246_08-net TAM aldehyde 2 246 dia 8 close-packed 16.03888 13.82364 16.00873 0.556364 1629.56 2928.95 0.40615 0.730007 0.104075 0.187063 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 9.958683 48.305007 154.512329 196.283114 144.554 147.978 TAM_with_aldehyde_dia_246_09-net TAM aldehyde 2 246 dia 9 close-packed 15.85208 13.82364 15.85208 0.62591 1506.29 2406.56 0.358325 0.572487 0.09075 0.144989 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 11.869799 55.872669 159.735388 194.788360 147.866 138.916 TAM_with_aldehyde_dia_246 TAM aldehyde 2 246 dia 1 none 35.29809 30.12867 35.29809 0.0695455 568.952 8181 0.88305 12.6974 0.059725 0.85879 O=Cc1ccc(cc1)c1nn(c(c1)C=O)C 1.364887 7.595510 47.185841 86.376764 45.821 78.7813 TAM_with_aldehyde_dia_247 TAM aldehyde 2 247 dia 1 none 16.10510 12.59101 15.73933 0.224574 1777.06 7913.05 0.624 2.7786 0.160525 0.714798 O=CC(c1ccc(c(c1)OC)OC)C=O 3.035393 16.511012 86.940357 141.541271 83.905 125.03 TAM_with_aldehyde_dia_248_02-net TAM aldehyde 2 248 dia 2 close-packed 13.93647 9.05397 12.80623 0.420112 2158.15 5137.08 0.401 0.954508 0.128075 0.304859 O=CC(c1cccc2c1cccc2)C=O 6.723952 33.767024 133.484011 181.016925 126.76 147.25 TAM_with_aldehyde_dia_248 TAM aldehyde 2 248 dia 1 none 17.63883 14.50912 17.63883 0.210056 1572.56 7486.39 0.65565 3.12131 0.138575 0.659705 O=CC(c1cccc2c1cccc2)C=O 3.062569 16.461801 84.371501 137.644572 81.3089 121.183 TAM_with_aldehyde_dia_249_02-net TAM aldehyde 2 249 dia 2 close-packed 14.68452 10.55823 14.63232 0.400458 1749.53 4368.83 0.46425 1.1593 0.1219 0.304402 O=CC(c1ccccc1OC)C=O 4.336583 21.895496 99.092905 148.194335 94.7563 126.299 TAM_with_aldehyde_dia_249 TAM aldehyde 2 249 dia 1 none 17.65417 14.58080 17.55281 0.200229 1523.78 7610.19 0.6671 3.33169 0.135375 0.676101 O=CC(c1ccccc1OC)C=O 2.588568 14.414662 77.652376 130.253883 75.0638 115.839 TAM_with_aldehyde_dia_250_02-net_max-sym TAM aldehyde 2 250 dia 2 max-symmetry 9.65725 8.08177 9.65725 0.391242 2550.45 6518.87 0.39785 1.01689 0.14305 0.365631 O=CC(c1cccc(c1)F)C=O 4.904550 27.486855 139.412037 193.216354 134.507 165.729 TAM_with_aldehyde_dia_250_02-net TAM aldehyde 2 250 dia 2 close-packed 14.65108 10.04152 14.56859 0.391242 1953.05 4991.92 0.433975 1.10923 0.119725 0.306013 O=CC(c1cccc(c1)F)C=O 4.757549 24.173996 108.661032 159.521712 103.903 135.348 TAM_with_aldehyde_dia_250_03-net_max-sym TAM aldehyde 2 250 dia 3 max-symmetry 8.51281 7.67607 8.51281 0.586862 2511.21 4279.05 0.169825 0.289378 0.03285 0.0559757 O=CC(c1cccc(c1)F)C=O 12.419131 57.581911 150.839192 177.765185 138.42 120.183 TAM_with_aldehyde_dia_250_03-net TAM aldehyde 2 250 dia 3 close-packed 9.01859 7.40191 9.01859 0.586862 2236.01 3810.12 0.191475 0.326269 0.05095 0.0868176 O=CC(c1cccc(c1)F)C=O 9.362968 44.903502 135.459386 164.515253 126.096 119.612 TAM_with_aldehyde_dia_250 TAM aldehyde 2 250 dia 1 none 19.46863 15.21858 19.46863 0.195621 1365.35 6979.59 0.692525 3.54014 0.1253 0.640525 O=CC(c1cccc(c1)F)C=O 2.296572 13.101426 72.679324 124.199184 70.3828 111.098 TAM_with_aldehyde_dia_251_02-net_max-sym TAM aldehyde 2 251 dia 2 max-symmetry 10.24850 8.17061 9.63178 0.35787 2370.43 6623.71 0.44975 1.25674 0.1685 0.470841 O=CC(c1ncc[nH]1)C=O 4.167970 23.448308 130.655365 189.722952 126.487 166.275 TAM_with_aldehyde_dia_251_02-net TAM aldehyde 2 251 dia 2 close-packed 16.80773 12.42792 16.77349 0.35787 1597.02 4462.56 0.50605 1.41406 0.1154 0.322463 O=CC(c1ncc[nH]1)C=O 3.149999 17.219450 88.431281 139.672473 85.2813 122.453 TAM_with_aldehyde_dia_251_03-net_max-sym TAM aldehyde 2 251 dia 3 max-symmetry 9.10153 6.50906 8.70408 0.536805 2835.76 5282.67 0.19065 0.355157 0.04225 0.0787064 O=CC(c1ncc[nH]1)C=O 10.242449 50.590240 154.503974 187.867061 144.262 137.277 TAM_with_aldehyde_dia_251_03-net TAM aldehyde 2 251 dia 3 close-packed 11.68567 8.61981 11.50725 0.536805 1826.12 3401.82 0.3008 0.560352 0.09635 0.179488 O=CC(c1ncc[nH]1)C=O 5.259687 26.417063 110.811899 151.061018 105.552 124.644 TAM_with_aldehyde_dia_251_04-net_max-sym TAM aldehyde 2 251 dia 4 max-symmetry 7.87067 6.35533 7.87067 0.715741 1685.83 2355.36 0.087125 0.121727 0.01575 0.0220052 O=CC(c1ncc[nH]1)C=O 10.073777 43.222313 109.108613 129.008926 99.0348 85.7866 TAM_with_aldehyde_dia_251_04-net TAM aldehyde 2 251 dia 4 close-packed 9.18389 5.68247 8.84667 0.715741 1735.32 2424.51 0.111175 0.155329 0.0249 0.0347891 O=CC(c1ncc[nH]1)C=O 10.050289 43.301097 109.195546 128.896312 99.1453 85.5952 TAM_with_aldehyde_dia_251 TAM aldehyde 2 251 dia 1 none 20.55995 16.25037 20.55995 0.178935 1256.5 7022.12 0.7195 4.02101 0.116575 0.651493 O=CC(c1ncc[nH]1)C=O 2.057863 11.753207 68.000787 118.952150 65.9429 107.199 TAM_with_aldehyde_dia_252_02-net TAM aldehyde 2 252 dia 2 close-packed 14.10201 8.97712 14.10201 0.371715 2172.58 5844.76 0.43975 1.18303 0.1342 0.36103 CCOC(=O)C(C=O)C=O 4.582216 24.528079 117.524344 170.051894 112.942 145.524 TAM_with_aldehyde_dia_252 TAM aldehyde 2 252 dia 1 none 18.29399 14.66642 18.14958 0.185857 1499.68 8068.99 0.68375 3.6789 0.14205 0.764296 CCOC(=O)C(C=O)C=O 2.238312 12.812914 72.366994 124.420495 70.1287 111.608 TAM_with_aldehyde_dia_253_02-net TAM aldehyde 2 253 dia 2 close-packed 24.77658 17.07794 24.60944 0.222523 1467.91 6596.66 0.622725 2.79848 0.11375 0.511184 CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2c2c1cc(C=O)cc2 2.887377 15.558159 76.061716 120.820198 73.1743 105.262 TAM_with_aldehyde_dia_253_03-net TAM aldehyde 2 253 dia 3 close-packed 21.54966 15.36930 21.16259 0.333784 1643.77 4924.66 0.479 1.43506 0.099625 0.298471 CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2c2c1cc(C=O)cc2 3.963443 19.946005 84.665018 126.598437 80.7016 106.652 TAM_with_aldehyde_dia_253 TAM aldehyde 2 253 dia 1 none 28.44739 20.68730 27.94650 0.111261 1060.47 9531.3 0.790075 7.10107 0.11 0.988663 CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2c2c1cc(C=O)cc2 1.800725 10.163767 60.213130 105.399031 58.4124 95.2353 TAM_with_aldehyde_dia_254_02-net_max-sym TAM aldehyde 2 254 dia 2 max-symmetry 11.38433 7.49221 9.05952 0.530972 2425.62 4568.27 0.3579 0.674047 0.131925 0.248459 O=Cc1c(C=O)scc1Br 6.877075 36.363048 153.178790 200.408112 146.302 164.045 TAM_with_aldehyde_dia_254_02-net TAM aldehyde 2 254 dia 2 close-packed 12.91204 8.84101 11.98711 0.530972 2088.72 3933.76 0.395375 0.744625 0.128825 0.242621 O=Cc1c(C=O)scc1Br 6.713427 33.430673 136.826799 186.026235 130.113 152.596 TAM_with_aldehyde_dia_254 TAM aldehyde 2 254 dia 1 none 18.81454 14.64692 18.52129 0.265486 1417.92 5340.85 0.670125 2.52414 0.122525 0.461512 O=Cc1c(C=O)scc1Br 2.605876 14.870619 82.472267 139.273638 79.8664 124.403 TAM_with_aldehyde_dia_255_02-net_max-sym TAM aldehyde 2 255 dia 2 max-symmetry 11.14707 8.71811 10.46458 0.368621 2380.17 6456.95 0.43925 1.1916 0.15845 0.429845 O=Cc1cc(F)ccc1C=O 4.526970 25.466801 136.241981 195.034149 131.715 169.567 TAM_with_aldehyde_dia_255_02-net TAM aldehyde 2 255 dia 2 close-packed 14.43214 9.47513 14.08257 0.368621 2067.31 5608.22 0.4669 1.26661 0.1388 0.376538 O=Cc1cc(F)ccc1C=O 5.443304 27.316880 123.939903 179.522973 118.497 152.206 TAM_with_aldehyde_dia_255 TAM aldehyde 2 255 dia 1 none 19.73811 15.47313 19.73748 0.184311 1322.82 7177.12 0.711275 3.85911 0.1244 0.674947 O=Cc1cc(F)ccc1C=O 2.191147 12.516295 71.928437 124.546385 69.7373 112.03 TAM_with_aldehyde_dia_256_02-net_max-sym TAM aldehyde 2 256 dia 2 max-symmetry 10.25471 8.29279 9.87068 0.292259 2138.95 7318.68 0.541175 1.8517 0.2067 0.707249 O=CC(C=O)F 3.044877 17.468560 107.959334 174.948370 104.914 157.48 TAM_with_aldehyde_dia_256_02-net TAM aldehyde 2 256 dia 2 close-packed 19.21039 15.42525 18.20153 0.292259 1343.51 4596.97 0.620425 2.12286 0.11405 0.390236 O=CC(C=O)F 2.886862 16.085815 85.461504 139.040079 82.5746 122.954 TAM_with_aldehyde_dia_256_03-net_max-sym TAM aldehyde 2 256 dia 3 max-symmetry 9.09697 8.15916 8.76683 0.438388 2910.03 6638.01 0.31915 0.728007 0.10535 0.240312 O=CC(C=O)F 7.515270 41.016606 165.242090 210.964273 157.727 169.948 TAM_with_aldehyde_dia_256_03-net TAM aldehyde 2 256 dia 3 close-packed 14.85984 11.50965 14.85984 0.438388 1609.63 3671.69 0.475075 1.08368 0.1229 0.280345 O=CC(C=O)F 4.912017 25.180798 110.865468 161.872858 105.953 136.692 TAM_with_aldehyde_dia_256_04-net_max-sym TAM aldehyde 2 256 dia 4 max-symmetry 9.17128 7.52205 9.16777 0.584518 2061.19 3526.32 0.20425 0.349433 0.065625 0.112272 O=CC(C=O)F 7.702255 40.232838 135.588955 167.515352 127.887 127.283 TAM_with_aldehyde_dia_256_04-net TAM aldehyde 2 256 dia 4 close-packed 10.79251 8.63616 10.59608 0.584518 1886.08 3226.73 0.328175 0.561446 0.114175 0.195332 O=CC(C=O)F 8.221743 39.491391 137.739043 176.553182 129.517 137.062 TAM_with_aldehyde_dia_256_05-net_max-sym TAM aldehyde 2 256 dia 5 max-symmetry 8.18961 7.61378 8.03440 0.730647 1649.29 2257.3 0.16905 0.23137 0.05685 0.0778077 O=CC(C=O)F 10.828480 52.452111 133.508691 154.799212 122.68 102.347 TAM_with_aldehyde_dia_256_05-net TAM aldehyde 2 256 dia 5 close-packed 9.87578 6.01595 8.19704 0.730647 1799.86 2463.38 0.2019 0.27633 0.0642 0.0878673 O=CC(C=O)F 13.684689 58.467510 142.617795 165.591604 128.933 107.124 TAM_with_aldehyde_dia_256 TAM aldehyde 2 256 dia 1 none 22.58273 19.22046 22.58273 0.146129 1066.84 7300.62 0.769425 5.26536 0.10725 0.733938 O=CC(C=O)F 1.788263 10.361086 60.499014 108.903579 58.7108 98.5425 TAM_with_aldehyde_dia_257_02-net_max-sym TAM aldehyde 2 257 dia 2 max-symmetry 13.73826 11.16706 13.21878 0.331401 1908.16 5757.87 0.58345 1.76055 0.162025 0.488909 O=Cc1cc(C=O)cc(c1)I 3.119964 17.616916 104.097789 168.700833 100.978 151.084 TAM_with_aldehyde_dia_257_02-net TAM aldehyde 2 257 dia 2 close-packed 20.44554 13.73598 18.75981 0.331401 1443.9 4356.96 0.620925 1.87363 0.111925 0.337733 O=Cc1cc(C=O)cc(c1)I 3.194697 16.995847 85.637410 137.290848 82.4427 120.295 TAM_with_aldehyde_dia_257_03-net_max-sym TAM aldehyde 2 257 dia 3 max-symmetry 11.88099 10.57581 11.79067 0.497102 2258.61 4543.55 0.428775 0.86255 0.156025 0.313869 O=Cc1cc(C=O)cc(c1)I 5.862608 32.097296 147.758229 201.517372 141.896 169.42 TAM_with_aldehyde_dia_257_03-net TAM aldehyde 2 257 dia 3 close-packed 16.88051 11.28783 16.86228 0.497102 1781.25 3583.27 0.460925 0.927224 0.117975 0.237326 O=Cc1cc(C=O)cc(c1)I 5.142452 25.762996 108.094772 158.088673 102.952 132.326 TAM_with_aldehyde_dia_257_04-net TAM aldehyde 2 257 dia 4 close-packed 12.40129 8.71670 11.30969 0.662803 2047.52 3089.18 0.308675 0.465712 0.108375 0.16351 O=Cc1cc(C=O)cc(c1)I 7.864297 37.802778 132.514751 172.378383 124.65 134.576 TAM_with_aldehyde_dia_257_05-net TAM aldehyde 2 257 dia 5 close-packed 9.22110 6.17587 9.10830 0.828503 2096.93 2530.99 0.170925 0.206306 0.06105 0.0736871 O=Cc1cc(C=O)cc(c1)I 12.763130 57.412002 140.170262 164.083587 127.407 106.672 TAM_with_aldehyde_dia_257 TAM aldehyde 2 257 dia 1 none 23.47751 17.46964 23.27395 0.165701 1047.07 6319.06 0.784525 4.73459 0.096875 0.584639 O=Cc1cc(C=O)cc(c1)I 1.862147 10.502684 62.265396 110.366109 60.4032 99.8634 TAM_with_aldehyde_dia_258_02-net_max-sym TAM aldehyde 2 258 dia 2 max-symmetry 10.77558 8.44655 10.28444 0.355769 2375.87 6678.14 0.459825 1.29248 0.174175 0.489573 O=Cc1cscc1C=O 4.708766 26.523397 143.953607 203.668746 139.245 177.145 TAM_with_aldehyde_dia_258_02-net TAM aldehyde 2 258 dia 2 close-packed 16.25985 11.98020 16.25723 0.355769 1633.8 4592.31 0.532975 1.49809 0.1307 0.367373 O=Cc1cscc1C=O 4.533886 23.927804 112.949747 168.886415 108.416 144.959 TAM_with_aldehyde_dia_258_03-net_max-sym TAM aldehyde 2 258 dia 3 max-symmetry 9.06698 6.26128 9.06698 0.533653 2899.19 5432.73 0.229825 0.430663 0.06565 0.12302 O=Cc1cscc1C=O 13.842288 68.416070 185.749873 216.592100 171.908 148.176 TAM_with_aldehyde_dia_258_03-net TAM aldehyde 2 258 dia 3 close-packed 11.23337 8.40579 11.22030 0.533653 1988.56 3726.31 0.342875 0.642505 0.1251 0.234422 O=Cc1cscc1C=O 8.758179 44.029628 156.523309 197.678730 147.765 153.649 TAM_with_aldehyde_dia_258 TAM aldehyde 2 258 dia 1 none 20.52764 16.54854 19.91343 0.177884 1238.43 6962.01 0.72665 4.08495 0.11285 0.6344 O=Cc1cscc1C=O 2.227533 12.824282 72.911506 126.609110 70.684 113.785 TAM_with_aldehyde_dia_259_02-net_max-sym TAM aldehyde 2 259 dia 2 max-symmetry 21.04452 18.86351 21.04452 0.0960173 811.164 8448.1 0.83565 8.70312 0.0865 0.900879 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 1.526030 8.685228 53.178940 96.812180 51.6529 88.127 TAM_with_aldehyde_dia_259_02-net TAM aldehyde 2 259 dia 2 close-packed 41.25239 33.78731 41.19979 0.0960173 534.276 5564.37 0.862525 8.98302 0.052825 0.550161 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 1.511812 8.571165 49.961750 88.619779 48.4499 80.0486 TAM_with_aldehyde_dia_259_03-net_max-sym TAM aldehyde 2 259 dia 3 max-symmetry 19.64721 17.76107 19.64721 0.144026 1216.2 8444.35 0.7556 5.24628 0.130175 0.90383 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 1.870118 10.702542 65.660110 118.382755 63.79 107.68 TAM_with_aldehyde_dia_259_03-net TAM aldehyde 2 259 dia 3 close-packed 37.20247 30.01142 37.20247 0.144026 659.868 4581.59 0.80795 5.60975 0.059325 0.411905 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 1.941327 10.639499 56.743283 96.791517 54.802 86.152 TAM_with_aldehyde_dia_259_04-net_max-sym TAM aldehyde 2 259 dia 4 max-symmetry 20.30570 16.05462 20.21167 0.192035 1624.1 8457.32 0.67235 3.50119 0.1594 0.830059 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 2.427768 14.097881 83.449539 141.673068 81.0218 127.575 TAM_with_aldehyde_dia_259_04-net TAM aldehyde 2 259 dia 4 close-packed 32.34414 26.50497 32.34414 0.192035 788.252 4104.74 0.751775 3.91479 0.068875 0.358659 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 2.413912 12.946794 63.617614 104.732938 61.2037 91.7861 TAM_with_aldehyde_dia_259_05-net_max-sym TAM aldehyde 2 259 dia 5 max-symmetry 17.75707 17.10807 17.75707 0.240043 1971.7 8213.94 0.5932 2.47122 0.147825 0.615827 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 3.798163 21.501020 102.901748 158.116367 99.1036 136.615 TAM_with_aldehyde_dia_259_05-net TAM aldehyde 2 259 dia 5 close-packed 27.71328 22.64541 27.70355 0.240043 913.702 3806.4 0.69555 2.8976 0.07675 0.319734 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 2.878922 15.294677 70.489973 112.714512 67.6111 97.4198 TAM_with_aldehyde_dia_259_06-net_max-sym TAM aldehyde 2 259 dia 6 max-symmetry 17.84632 16.06695 17.82840 0.288052 2071.02 7189.75 0.5198 1.80454 0.119925 0.416331 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 4.503628 25.111032 110.950315 163.977260 106.447 138.866 TAM_with_aldehyde_dia_259_06-net TAM aldehyde 2 259 dia 6 close-packed 22.95759 19.63203 22.95759 0.288052 1041.04 3614.06 0.63885 2.21783 0.083625 0.290312 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 3.334493 17.701907 77.449482 120.858208 74.115 103.156 TAM_with_aldehyde_dia_259_07-net_max-sym TAM aldehyde 2 259 dia 7 max-symmetry 16.87227 16.46061 16.84160 0.33606 1990.19 5922.11 0.4649 1.38338 0.101225 0.301211 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 4.522699 24.859864 107.324888 157.609707 102.802 132.75 TAM_with_aldehyde_dia_259_07-net TAM aldehyde 2 259 dia 7 close-packed 19.37887 16.71007 19.05208 0.33606 1167.96 3475.44 0.58355 1.73644 0.0908 0.270189 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 3.807653 20.042977 84.505621 129.166342 80.698 109.123 TAM_with_aldehyde_dia_259_08-net_max-sym TAM aldehyde 2 259 dia 8 max-symmetry 17.10571 16.05462 16.93675 0.384069 1664.22 4333.13 0.4289 1.11673 0.09465 0.24644 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 4.251950 23.195246 98.642655 143.951114 94.3907 120.756 TAM_with_aldehyde_dia_259_08-net TAM aldehyde 2 259 dia 8 close-packed 18.75280 16.21218 18.47751 0.384069 1292.84 3366.16 0.529625 1.37898 0.098725 0.25705 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 4.312124 22.416738 92.096030 138.294827 87.7839 115.878 TAM_with_aldehyde_dia_259_09-net_max-sym TAM aldehyde 2 259 dia 9 max-symmetry 16.57982 16.36952 16.54825 0.432078 1525.7 3531.09 0.412225 0.954053 0.0919 0.212693 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 4.528442 24.170147 97.281778 139.555524 92.7533 115.385 TAM_with_aldehyde_dia_259_09-net TAM aldehyde 2 259 dia 9 close-packed 18.29486 16.19205 18.29486 0.432078 1420.05 3286.55 0.474175 1.09743 0.104775 0.242491 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 4.859088 25.169639 101.345346 148.105145 96.4863 122.936 TAM_with_aldehyde_dia_259_10-net_max-sym TAM aldehyde 2 259 dia 10 max-symmetry 16.63731 16.05462 16.52390 0.480086 1430.81 2980.32 0.398725 0.830528 0.088625 0.184602 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 5.335304 27.483286 102.663102 143.635001 97.3278 116.152 TAM_with_aldehyde_dia_259_10-net TAM aldehyde 2 259 dia 10 close-packed 17.51027 16.19202 17.51027 0.480086 1507.69 3140.46 0.418125 0.870937 0.093225 0.194184 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 5.879957 29.826624 110.037662 152.982650 104.158 123.156 TAM_with_aldehyde_dia_259_11-net_max-sym TAM aldehyde 2 259 dia 11 max-symmetry 16.38388 16.20325 16.36653 0.528095 1379.42 2612.08 0.389175 0.736941 0.085175 0.161287 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 6.380210 31.260417 108.676574 148.864489 102.296 117.604 TAM_with_aldehyde_dia_259 TAM aldehyde 2 259 dia 1 none 43.81712 37.71179 43.71718 0.0480086 405.306 8442.35 0.9184 19.1299 0.04385 0.913377 O=Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C=O 1.211280 6.891640 42.654600 78.844207 41.4433 71.9526 TAM_with_aldehyde_dia_260_02-net_max-sym TAM aldehyde 2 260 dia 2 max-symmetry 13.37395 10.65761 12.36478 0.320272 2082.24 6501.48 0.537975 1.67975 0.165475 0.516671 O=Cc1cc(C=O)c(nc1Cl)Cl 3.543735 19.855990 113.317631 176.955870 109.774 157.1 TAM_with_aldehyde_dia_260_02-net TAM aldehyde 2 260 dia 2 close-packed 16.03275 11.00552 16.03275 0.320272 2027.4 6330.25 0.537025 1.67678 0.138525 0.432523 O=Cc1cc(C=O)c(nc1Cl)Cl 4.079331 22.196695 110.721770 167.906835 106.642 145.71 TAM_with_aldehyde_dia_260 TAM aldehyde 2 260 dia 1 none 22.51728 17.87002 22.01337 0.160136 1130.37 7058.82 0.761075 4.75268 0.10225 0.63852 O=Cc1cc(C=O)c(nc1Cl)Cl 1.944912 11.033274 64.695895 114.133693 62.751 103.1 TAM_with_aldehyde_dia_261_02-net_max-sym TAM aldehyde 2 261 dia 2 max-symmetry 13.68405 11.38065 13.37791 0.286339 1698.75 5932.67 0.647525 2.26139 0.1585 0.55354 O=Cc1cc(Br)c(cc1Br)C=O 2.547460 14.295033 88.133715 152.223092 85.5863 137.928 TAM_with_aldehyde_dia_261_02-net TAM aldehyde 2 261 dia 2 close-packed 25.43768 20.30768 25.41672 0.286339 1087.39 3797.56 0.69855 2.43959 0.090875 0.317369 O=Cc1cc(Br)c(cc1Br)C=O 2.301227 12.563620 69.255642 115.841588 66.9544 103.278 TAM_with_aldehyde_dia_261_03-net_max-sym TAM aldehyde 2 261 dia 3 max-symmetry 11.85467 11.15015 11.80520 0.429508 2325.58 5414.51 0.4802 1.11802 0.15505 0.360994 O=Cc1cc(Br)c(cc1Br)C=O 4.521670 25.678215 134.560140 195.609523 130.038 169.931 TAM_with_aldehyde_dia_261_03-net TAM aldehyde 2 261 dia 3 close-packed 22.11411 16.43969 21.79649 0.429508 1286.13 2994.42 0.572175 1.33216 0.0952 0.221649 O=Cc1cc(Br)c(cc1Br)C=O 3.217518 16.565116 79.340175 126.083490 76.1227 109.518 TAM_with_aldehyde_dia_261_04-net_max-sym TAM aldehyde 2 261 dia 4 max-symmetry 11.91063 10.07383 11.73647 0.572678 2086.43 3643.29 0.350575 0.612168 0.1124 0.196271 O=Cc1cc(Br)c(cc1Br)C=O 6.044525 33.012529 140.710225 187.993096 134.666 154.981 TAM_with_aldehyde_dia_261_04-net TAM aldehyde 2 261 dia 4 close-packed 17.09032 13.28489 16.90915 0.572678 1495.72 2611.81 0.444925 0.77692 0.101675 0.177543 O=Cc1cc(Br)c(cc1Br)C=O 4.376315 21.198501 90.369259 136.456605 85.9929 115.258 TAM_with_aldehyde_dia_261_05-net_max-sym TAM aldehyde 2 261 dia 5 max-symmetry 10.96984 10.51374 10.80198 0.715847 1716.05 2397.23 0.2979 0.41615 0.0983 0.13732 O=Cc1cc(Br)c(cc1Br)C=O 8.138330 42.950993 143.532093 178.001813 135.394 135.051 TAM_with_aldehyde_dia_261_05-net TAM aldehyde 2 261 dia 5 close-packed 11.61825 10.25633 11.53888 0.715847 1692.14 2363.83 0.322225 0.450131 0.105775 0.147762 O=Cc1cc(Br)c(cc1Br)C=O 5.697377 26.676803 104.523707 146.242520 98.8263 119.566 TAM_with_aldehyde_dia_261_06-net TAM aldehyde 2 261 dia 6 close-packed 9.36499 6.10176 8.22151 0.859016 1881.77 2190.62 0.199375 0.232097 0.089975 0.104742 O=Cc1cc(Br)c(cc1Br)C=O 7.855531 37.002147 117.070726 145.558485 109.215 108.556 TAM_with_aldehyde_dia_261_07-net TAM aldehyde 2 261 dia 7 close-packed 7.17696 6.04209 7.06292 1.00219 1595.97 1592.49 0.099725 0.0995075 0.046175 0.0460743 O=Cc1cc(Br)c(cc1Br)C=O 9.252160 39.889320 101.527574 121.301910 92.2754 81.4126 TAM_with_aldehyde_dia_261 TAM aldehyde 2 261 dia 1 none 27.42807 21.34930 27.42807 0.143169 851.72 5949.04 0.8231 5.74913 0.079975 0.558604 O=Cc1cc(Br)c(cc1Br)C=O 1.691882 9.535063 57.137123 101.858440 55.4452 92.3234 TAM_with_aldehyde_dia_262_02-net_max-sym TAM aldehyde 2 262 dia 2 max-symmetry 10.56261 7.86211 10.54027 0.414444 2392.28 5772.27 0.365175 0.881119 0.1209 0.291716 O=CCC(c1ccccc1)(c1ccccc1)CC=O 5.645402 31.111175 138.943177 185.856839 133.298 154.746 TAM_with_aldehyde_dia_262_02-net TAM aldehyde 2 262 dia 2 close-packed 12.05231 7.85803 10.84839 0.414444 2366.24 5709.44 0.37015 0.893123 0.11885 0.286769 O=CCC(c1ccccc1)(c1ccccc1)CC=O 5.698453 30.936565 137.259217 185.512472 131.561 154.576 TAM_with_aldehyde_dia_262 TAM aldehyde 2 262 dia 1 none 19.73045 14.75730 19.21092 0.207222 1442.01 6958.78 0.66425 3.2055 0.12255 0.591394 O=CCC(c1ccccc1)(c1ccccc1)CC=O 2.570063 14.087785 76.402243 127.768259 73.8322 113.68 TAM_with_aldehyde_dia_263_02-net TAM aldehyde 2 263 dia 2 close-packed 14.09924 9.96415 13.82794 0.352102 2283.05 6484.06 0.44525 1.26455 0.1273 0.361543 COC(=O)C(C=O)C=O 5.244988 26.780072 118.765710 172.383451 113.521 145.603 TAM_with_aldehyde_dia_263 TAM aldehyde 2 263 dia 1 none 18.59988 15.59021 18.59988 0.176051 1356.72 7706.42 0.707375 4.01801 0.12745 0.723937 COC(=O)C(C=O)C=O 2.121726 12.155587 68.759405 119.510509 66.6377 107.355 TAM_with_aldehyde_dia_264_02-net_max-sym TAM aldehyde 2 264 dia 2 max-symmetry 15.99281 13.08663 15.40864 0.147534 1364.81 9250.76 0.7242 4.90869 0.14085 0.954693 O=CCCCCCCC=O 1.849269 10.338390 64.058321 115.827613 62.2091 105.489 TAM_with_aldehyde_dia_264_02-net TAM aldehyde 2 264 dia 2 close-packed 27.77589 23.14499 27.13552 0.147534 943.09 6392.34 0.76155 5.16185 0.085075 0.576645 O=CCCCCCCC=O 2.008645 10.859865 60.168684 103.288318 58.16 92.4285 TAM_with_aldehyde_dia_264_03-net_max-sym TAM aldehyde 2 264 dia 3 max-symmetry 13.10767 11.81630 13.10767 0.221302 2048.41 9256.18 0.590475 2.66819 0.1926 0.870305 O=CCCCCCCC=O 2.684132 15.146843 90.009705 150.346782 87.3256 135.2 TAM_with_aldehyde_dia_264_03-net TAM aldehyde 2 264 dia 3 close-packed 22.68906 19.11091 22.14567 0.221302 1204.8 5444.17 0.657725 2.97208 0.097975 0.442722 O=CCCCCCCC=O 2.891164 15.195996 73.234809 118.280181 70.3436 103.084 TAM_with_aldehyde_dia_264_04-net_max-sym TAM aldehyde 2 264 dia 4 max-symmetry 12.84695 10.85175 12.54773 0.295069 2575.43 8728.23 0.457925 1.55193 0.133425 0.452183 O=CCCCCCCC=O 4.397532 24.324801 118.758593 175.312207 114.361 150.987 TAM_with_aldehyde_dia_264_04-net TAM aldehyde 2 264 dia 4 close-packed 18.01799 14.67991 18.01799 0.295069 1463.76 4960.73 0.55475 1.88007 0.109675 0.371693 O=CCCCCCCC=O 3.813983 19.707667 86.783130 133.790394 82.9691 114.083 TAM_with_aldehyde_dia_264_05-net_max-sym TAM aldehyde 2 264 dia 5 max-symmetry 12.33261 10.92531 12.33261 0.368836 2335.89 6333.13 0.36305 0.984313 0.105225 0.285289 O=CCCCCCCC=O 4.991163 26.427510 115.160345 163.590279 110.169 137.163 TAM_with_aldehyde_dia_264_05-net TAM aldehyde 2 264 dia 5 close-packed 13.61436 11.76832 13.37058 0.368836 1728.09 4685.26 0.4538 1.23036 0.121625 0.329754 O=CCCCCCCC=O 4.770811 24.583436 102.729542 150.681687 97.9587 126.098 TAM_with_aldehyde_dia_264_06-net_max-sym TAM aldehyde 2 264 dia 6 max-symmetry 11.62400 11.03269 11.53703 0.442603 1910.97 4317.56 0.31595 0.713845 0.09695 0.219045 O=CCCCCCCC=O 5.493782 28.326616 109.514440 149.203868 104.021 120.877 TAM_with_aldehyde_dia_264_06-net TAM aldehyde 2 264 dia 6 close-packed 13.14588 11.69073 13.14588 0.442603 1986.06 4487.23 0.3528 0.797102 0.1048 0.236781 O=CCCCCCCC=O 6.114178 31.653313 122.435090 164.295749 116.321 132.642 TAM_with_aldehyde_dia_264 TAM aldehyde 2 264 dia 1 none 31.52548 26.01665 31.52548 0.0737672 679.763 9214.98 0.862225 11.6885 0.0706 0.957065 O=CCCCCCCC=O 1.366059 7.673452 47.312040 86.655580 45.946 78.9821 TAM_with_aldehyde_dia_265_02-net_max-sym TAM aldehyde 2 265 dia 2 max-symmetry 13.49976 10.68078 13.49976 0.311059 2046.64 6579.58 0.543625 1.74766 0.172875 0.555764 O=CC1=C(Cl)NC(=C(C1)C=O)Cl 3.370340 18.876894 110.244293 173.757604 106.874 154.881 TAM_with_aldehyde_dia_265_02-net TAM aldehyde 2 265 dia 2 close-packed 17.56561 13.03914 16.86860 0.311059 1938.51 6231.98 0.552625 1.77659 0.1279 0.411177 O=CC1=C(Cl)NC(=C(C1)C=O)Cl 4.392892 23.291419 107.434054 162.583385 103.041 139.292 TAM_with_aldehyde_dia_265_03-net TAM aldehyde 2 265 dia 3 close-packed 11.80102 7.34952 11.41698 0.466588 2679.3 5742.33 0.349525 0.749109 0.125375 0.268706 O=CC1=C(Cl)NC(=C(C1)C=O)Cl 7.921301 41.719975 158.558248 205.395808 150.637 163.676 TAM_with_aldehyde_dia_265 TAM aldehyde 2 265 dia 1 none 22.46787 19.08056 22.46787 0.155529 1097.49 7056.48 0.766025 4.92528 0.10075 0.647788 O=CC1=C(Cl)NC(=C(C1)C=O)Cl 1.920780 10.903419 63.810410 112.316306 61.8896 101.413 TAM_with_aldehyde_dia_266_02-net_max-sym TAM aldehyde 2 266 dia 2 max-symmetry 14.19275 11.20348 13.59776 0.181036 1599.85 8837.19 0.673025 3.71763 0.160575 0.886978 O=CCCCCCC=O 2.097306 11.781441 73.198007 130.499226 71.1007 118.718 TAM_with_aldehyde_dia_266_02-net TAM aldehyde 2 266 dia 2 close-packed 24.48252 19.32358 24.35982 0.181036 1060.64 5858.71 0.722675 3.99189 0.094975 0.52462 O=CCCCCCC=O 2.142205 11.774961 65.609926 111.484454 63.4677 99.7095 TAM_with_aldehyde_dia_266_03-net_max-sym TAM aldehyde 2 266 dia 3 max-symmetry 12.78605 11.06636 12.78605 0.271554 2397.05 8827.16 0.507375 1.86841 0.168825 0.6217 O=CCCCCCC=O 3.543535 19.909235 110.446185 171.007618 106.903 151.098 TAM_with_aldehyde_dia_266_03-net TAM aldehyde 2 266 dia 3 close-packed 18.70432 15.46168 18.63309 0.271554 1315.37 4843.87 0.60825 2.23989 0.107125 0.394489 O=CCCCCCC=O 3.041842 16.164403 80.217525 128.232975 77.1757 112.069 TAM_with_aldehyde_dia_266_04-net_max-sym TAM aldehyde 2 266 dia 4 max-symmetry 11.96071 10.78366 11.96071 0.362072 2568.94 7095.11 0.36395 1.00519 0.1038 0.286683 O=CCCCCCC=O 5.377764 29.067049 128.909820 178.447123 123.532 149.38 TAM_with_aldehyde_dia_266_04-net TAM aldehyde 2 266 dia 4 close-packed 13.75453 11.44004 13.24678 0.362072 1577.56 4357.03 0.49315 1.36202 0.11995 0.331288 O=CCCCCCC=O 4.052651 21.170256 96.811735 146.036166 92.7591 124.866 TAM_with_aldehyde_dia_266_05-net_max-sym TAM aldehyde 2 266 dia 5 max-symmetry 11.67089 10.81280 11.67089 0.45259 2064.2 4560.86 0.296675 0.655505 0.08435 0.186372 O=CCCCCCC=O 6.252073 32.823450 128.008136 167.550595 121.756 134.727 TAM_with_aldehyde_dia_266_05-net TAM aldehyde 2 266 dia 5 close-packed 12.89867 9.81046 12.89867 0.45259 1829.24 4041.71 0.383075 0.846406 0.117 0.258512 O=CCCCCCC=O 5.226495 27.417338 117.350892 162.727618 112.124 135.31 TAM_with_aldehyde_dia_266_06-net_max-sym TAM aldehyde 2 266 dia 6 max-symmetry 11.53216 10.70558 11.53216 0.543108 1814.21 3340.42 0.270375 0.497829 0.079225 0.145873 O=CCCCCCC=O 8.176686 42.241806 140.520377 175.202769 132.344 132.961 TAM_with_aldehyde_dia_266_06-net TAM aldehyde 2 266 dia 6 close-packed 11.60071 9.81046 11.60071 0.543108 1747.63 3217.82 0.288525 0.531248 0.088175 0.162353 O=CCCCCCC=O 6.584677 34.311293 124.306000 158.736389 117.721 124.425 TAM_with_aldehyde_dia_266 TAM aldehyde 2 266 dia 1 none 28.47941 22.73961 28.46532 0.090518 798.859 8825.42 0.8353 9.228 0.079475 0.878002 O=CCCCCCC=O 1.475686 8.390104 50.609929 92.355315 49.1342 83.9652 TAM_with_aldehyde_dia_267_02-net_max-sym TAM aldehyde 2 267 dia 2 max-symmetry 13.77513 10.27244 13.77513 0.230856 1851.37 8019.6 0.608875 2.63747 0.1697 0.735091 O=CCCC([N+](=O)[O-])CCC=O 2.495640 13.925273 84.971898 146.124006 82.4763 132.199 TAM_with_aldehyde_dia_267_02-net TAM aldehyde 2 267 dia 2 close-packed 22.62921 17.33016 21.49786 0.230856 1232.71 5339.76 0.6673 2.89055 0.10325 0.447249 O=CCCC([N+](=O)[O-])CCC=O 2.465511 13.407724 72.695659 120.398590 70.2301 106.991 TAM_with_aldehyde_dia_267_03-net_max-sym TAM aldehyde 2 267 dia 3 max-symmetry 12.43247 8.69072 12.24350 0.346284 2696.72 7787.6 0.421825 1.21815 0.139175 0.40191 O=CCCC([N+](=O)[O-])CCC=O 4.628990 26.083674 130.195611 184.439953 125.567 158.356 TAM_with_aldehyde_dia_267_03-net TAM aldehyde 2 267 dia 3 close-packed 18.79293 13.06548 17.56030 0.346284 1515.19 4375.58 0.5338 1.54151 0.114 0.32921 O=CCCC([N+](=O)[O-])CCC=O 3.448860 18.460128 89.853076 138.858580 86.4042 120.398 TAM_with_aldehyde_dia_267_04-net_max-sym TAM aldehyde 2 267 dia 4 max-symmetry 10.59903 8.95859 10.59901 0.461711 2554 5531.6 0.26865 0.581857 0.083225 0.180253 O=CCCC([N+](=O)[O-])CCC=O 6.523346 34.871752 136.978894 178.497136 130.456 143.625 TAM_with_aldehyde_dia_267_04-net TAM aldehyde 2 267 dia 4 close-packed 14.09297 9.51914 12.63759 0.461711 1791.81 3880.79 0.401425 0.869428 0.119975 0.259848 O=CCCC([N+](=O)[O-])CCC=O 4.646607 24.759357 109.744153 157.061228 105.098 132.302 TAM_with_aldehyde_dia_267_05-net_max-sym TAM aldehyde 2 267 dia 5 max-symmetry 10.38092 8.52944 10.38092 0.577139 1952.39 3382.87 0.208 0.360398 0.0675 0.116956 O=CCCC([N+](=O)[O-])CCC=O 8.280262 42.091411 131.538793 159.779904 123.259 117.688 TAM_with_aldehyde_dia_267_05-net TAM aldehyde 2 267 dia 5 close-packed 11.65420 9.09080 11.43600 0.577139 1930.8 3345.47 0.275475 0.477311 0.09255 0.16036 O=CCCC([N+](=O)[O-])CCC=O 6.396786 33.979379 128.329094 164.513839 121.932 130.534 TAM_with_aldehyde_dia_267 TAM aldehyde 2 267 dia 1 none 25.57518 21.16184 25.57518 0.115428 932.245 8076.43 0.80455 6.97015 0.089175 0.77256 O=CCCC([N+](=O)[O-])CCC=O 1.635890 9.245023 54.950947 98.783252 53.3151 89.5382 TAM_with_aldehyde_dia_268_02-net TAM aldehyde 2 268 dia 2 close-packed 15.17790 10.92257 14.33145 0.351382 2061.21 5866 0.4682 1.33245 0.1347 0.383344 O=Cc1cc(C=O)c(c(c1)B(O)O)OC(C)C 4.311934 23.247017 114.387568 169.341963 110.076 146.095 TAM_with_aldehyde_dia_268 TAM aldehyde 2 268 dia 1 none 21.57200 15.64972 21.53087 0.175691 1298.3 7389.68 0.711975 4.05243 0.117275 0.667507 O=Cc1cc(C=O)c(c(c1)B(O)O)OC(C)C 2.117570 11.947266 68.788813 119.022680 66.6712 107.075 TAM_with_aldehyde_dia_269_02-net TAM aldehyde 2 269 dia 2 close-packed 16.63269 10.86854 16.14582 0.301277 2042.43 6779.26 0.512625 1.70151 0.14145 0.469502 CCCOc1c(C=O)cc(cc1B(O)O)C=O 3.913634 21.438036 108.278598 164.089027 104.365 142.651 TAM_with_aldehyde_dia_269 TAM aldehyde 2 269 dia 1 none 22.92033 19.15793 22.92033 0.150638 1151.86 7646.56 0.74885 4.97118 0.106775 0.708817 CCCOc1c(C=O)cc(cc1B(O)O)C=O 1.971405 11.036970 64.443505 112.156716 62.4721 101.12 TAM_with_aldehyde_dia_270_02-net_max-sym TAM aldehyde 2 270 dia 2 max-symmetry 13.48489 10.67995 13.15730 0.301212 2053.81 6818.47 0.537425 1.78421 0.1615 0.536167 COc1cc(OC)c(c(c1C=O)O)C=O 3.708116 20.749662 114.644220 176.258737 110.936 155.509 TAM_with_aldehyde_dia_270_02-net TAM aldehyde 2 270 dia 2 close-packed 17.08447 11.97559 17.07345 0.301212 1996.99 6629.83 0.533925 1.77259 0.126625 0.420384 COc1cc(OC)c(c(c1C=O)O)C=O 4.916605 25.288593 109.626022 162.745902 104.709 137.457 TAM_with_aldehyde_dia_270 TAM aldehyde 2 270 dia 1 none 22.38715 18.98024 22.38715 0.150606 1149.71 7633.91 0.755225 5.01457 0.105225 0.698676 COc1cc(OC)c(c(c1C=O)O)C=O 2.023387 11.349198 65.642161 113.952214 63.6188 102.603 TAM_with_aldehyde_dia_271_02-net TAM aldehyde 2 271 dia 2 close-packed 15.54531 12.41631 15.54531 0.37102 1746.18 4706.43 0.482525 1.30054 0.123225 0.332125 O=CC(c1ccncc1)C=O 4.291579 22.174834 102.228232 154.024716 97.9367 131.85 TAM_with_aldehyde_dia_271 TAM aldehyde 2 271 dia 1 none 19.00668 14.99950 18.62236 0.18551 1372.32 7397.56 0.698925 3.76759 0.12455 0.671393 O=CC(c1ccncc1)C=O 2.258894 12.840742 72.167846 124.098567 69.909 111.258 TAM_with_aldehyde_dia_272_02-net TAM aldehyde 2 272 dia 2 close-packed 12.22863 9.73606 12.22863 0.417317 2336.8 5599.58 0.395725 0.94826 0.12555 0.300851 O=CC(c1ccc(cc1)[N+](=O)[O-])C=O 6.935598 35.025603 142.575530 193.690576 135.64 158.665 TAM_with_aldehyde_dia_272 TAM aldehyde 2 272 dia 1 none 17.52369 13.64568 17.51233 0.208658 1544.36 7401.36 0.663425 3.17948 0.138275 0.662686 O=CC(c1ccc(cc1)[N+](=O)[O-])C=O 2.493705 14.107131 78.410060 132.598674 75.9164 118.492 TAM_with_aldehyde_dia_273_02-net TAM aldehyde 2 273 dia 2 close-packed 13.74625 8.43826 13.67142 0.408045 2418.14 5926.17 0.3842 0.941564 0.113375 0.27785 O=CC(c1ccc(cc1)Cl)C=O 7.003463 34.434518 134.750916 185.005474 127.747 150.571 TAM_with_aldehyde_dia_273 TAM aldehyde 2 273 dia 1 none 17.72751 14.26191 17.71074 0.204022 1503.6 7369.76 0.677 3.31826 0.1303 0.638656 O=CC(c1ccc(cc1)Cl)C=O 2.584935 14.473105 78.363169 131.541944 75.7782 117.069 TAM_with_aldehyde_dia_274_02-net TAM aldehyde 2 274 dia 2 close-packed 15.13668 12.27907 15.13668 0.36385 1866.14 5128.87 0.4669 1.28322 0.124925 0.343342 O=CC(c1ccccc1)C=O 4.570548 23.596158 108.550251 161.229871 103.98 137.634 TAM_with_aldehyde_dia_274 TAM aldehyde 2 274 dia 1 none 19.03581 14.71104 18.82082 0.181925 1384.62 7610.97 0.6936 3.81256 0.12605 0.692868 O=CC(c1ccccc1)C=O 2.266608 12.920543 72.870785 125.159870 70.6042 112.239 TAM_with_aldehyde_dia_275_02-net_max-sym TAM aldehyde 2 275 dia 2 max-symmetry 10.87826 9.14041 10.87826 0.415749 2430.18 5845.3 0.385175 0.92646 0.130375 0.31359 O=CC(Oc1ccc(cc1)Cl)C=O 6.525239 34.009480 145.412965 196.422521 138.888 162.413 TAM_with_aldehyde_dia_275_02-net TAM aldehyde 2 275 dia 2 close-packed 14.35553 8.61537 14.01143 0.415749 2206.39 5307.03 0.4123 0.991703 0.13185 0.317138 O=CC(Oc1ccc(cc1)Cl)C=O 6.048956 31.081588 130.104667 180.967681 124.056 149.886 TAM_with_aldehyde_dia_275_03-net TAM aldehyde 2 275 dia 3 close-packed 8.62015 7.15531 8.38614 0.623624 2312.05 3707.44 0.20625 0.330728 0.061375 0.0984167 O=CC(Oc1ccc(cc1)Cl)C=O 12.151470 58.544333 155.460473 183.090457 143.309 124.546 TAM_with_aldehyde_dia_275 TAM aldehyde 2 275 dia 1 none 19.36313 14.85696 18.76300 0.207875 1523.81 7330.44 0.6708 3.22694 0.134725 0.648107 O=CC(Oc1ccc(cc1)Cl)C=O 2.563665 14.331078 78.397727 131.834758 75.8341 117.504 TAM_with_aldehyde_dia_276_02-net_max-sym TAM aldehyde 2 276 dia 2 max-symmetry 15.79601 11.68034 15.48117 0.214489 1657.08 7725.71 0.6366 2.96798 0.149525 0.697121 O=C/C(=C\c1ccc(cc1)/C=C(\C=O)/C)/C 2.299042 12.924651 79.313584 138.161526 77.0145 125.237 TAM_with_aldehyde_dia_276_02-net TAM aldehyde 2 276 dia 2 close-packed 22.98860 16.33839 22.03759 0.214489 1348.45 6286.8 0.65575 3.05726 0.101725 0.474266 O=C/C(=C\c1ccc(cc1)/C=C(\C=O)/C)/C 2.683092 14.493993 76.046166 124.996733 73.3631 110.503 TAM_with_aldehyde_dia_276_03-net_max-sym TAM aldehyde 2 276 dia 3 max-symmetry 14.17220 10.89729 14.17220 0.321734 2199.9 6837.64 0.475875 1.4791 0.146025 0.453869 O=C/C(=C\c1ccc(cc1)/C=C(\C=O)/C)/C 3.750351 21.040751 113.850167 172.431010 110.1 151.39 TAM_with_aldehyde_dia_276_03-net TAM aldehyde 2 276 dia 3 close-packed 16.84711 11.53289 16.04165 0.321734 1866.99 5802.91 0.49115 1.52657 0.117475 0.365131 O=C/C(=C\c1ccc(cc1)/C=C(\C=O)/C)/C 4.145683 22.194587 103.744098 155.955555 99.5984 133.761 TAM_with_aldehyde_dia_276_04-net TAM aldehyde 2 276 dia 4 close-packed 12.84315 10.07622 12.84315 0.428978 2337.91 5449.96 0.33315 0.776613 0.10065 0.234627 O=C/C(=C\c1ccc(cc1)/C=C(\C=O)/C)/C 6.213608 33.294030 135.703896 180.104027 129.49 146.81 TAM_with_aldehyde_dia_276 TAM aldehyde 2 276 dia 1 none 27.38720 22.60821 27.02234 0.107245 826.48 7706.5 0.816875 7.61693 0.07865 0.73337 O=C/C(=C\c1ccc(cc1)/C=C(\C=O)/C)/C 1.523282 8.580073 52.464654 95.220197 50.9414 86.6401 TAM_with_aldehyde_dia_277_02-net_max-sym TAM aldehyde 2 277 dia 2 max-symmetry 24.42441 21.20051 24.25661 0.0759294 669.585 8818.52 0.867825 11.4294 0.0722 0.950883 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 1.404460 7.998246 48.971917 89.939881 47.5675 81.9416 TAM_with_aldehyde_dia_277_02-net TAM aldehyde 2 277 dia 2 close-packed 46.14491 37.83400 46.14491 0.0759294 448.65 5908.77 0.889675 11.7171 0.046025 0.606155 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 1.441649 8.189456 47.824096 85.346623 46.3824 77.1572 TAM_with_aldehyde_dia_277_03-net_max-sym TAM aldehyde 2 277 dia 3 max-symmetry 20.60130 18.64315 20.45111 0.113894 1003.5 8810.78 0.8015 7.03724 0.105875 0.929592 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 1.648083 9.481906 58.116297 106.110421 56.4682 96.6285 TAM_with_aldehyde_dia_277_03-net TAM aldehyde 2 277 dia 3 close-packed 41.66716 34.62277 41.64140 0.113894 563.019 4943.35 0.843875 7.40929 0.052675 0.462491 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 1.878470 10.385652 54.863638 93.906139 52.9852 83.5205 TAM_with_aldehyde_dia_277_04-net_max-sym TAM aldehyde 2 277 dia 4 max-symmetry 20.52865 17.25628 20.48080 0.151859 1340.5 8827.27 0.73795 4.85945 0.1434 0.944298 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 1.976677 11.539933 70.945821 125.880773 68.9691 114.341 TAM_with_aldehyde_dia_277_04-net TAM aldehyde 2 277 dia 4 close-packed 37.25636 31.37625 37.25636 0.151859 678.64 4468.89 0.800975 5.27447 0.0615 0.404981 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 2.340205 12.731173 61.861221 102.339652 59.521 89.6085 TAM_with_aldehyde_dia_277_05-net_max-sym TAM aldehyde 2 277 dia 5 max-symmetry 18.91470 17.51740 18.72891 0.189824 1673.79 8817.63 0.671675 3.53842 0.16 0.842888 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 2.620695 15.460221 85.844257 141.867314 83.2236 126.407 TAM_with_aldehyde_dia_277_05-net TAM aldehyde 2 277 dia 5 close-packed 33.18274 27.96006 33.10414 0.189824 792.658 4175.76 0.7561 3.98317 0.069875 0.368105 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 2.821715 15.114536 69.003506 110.770888 66.1818 95.6564 TAM_with_aldehyde_dia_277_06-net_max-sym TAM aldehyde 2 277 dia 6 max-symmetry 19.16624 17.08711 18.97852 0.227788 1961.45 8610.86 0.604575 2.65411 0.14935 0.655653 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 3.775924 21.595910 102.526303 156.159982 98.7504 134.564 TAM_with_aldehyde_dia_277_06-net TAM aldehyde 2 277 dia 6 close-packed 28.73389 24.39835 28.54841 0.227788 906.683 3980.38 0.712825 3.12933 0.0783 0.34374 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 3.357319 17.605343 76.185699 119.282007 72.8284 101.677 TAM_with_aldehyde_dia_277_07-net_max-sym TAM aldehyde 2 277 dia 7 max-symmetry 18.23301 17.28199 18.23301 0.265753 2020.58 7603.24 0.549175 2.06649 0.12885 0.484849 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 4.372974 24.469269 109.183077 161.338639 104.81 136.869 TAM_with_aldehyde_dia_277_07-net TAM aldehyde 2 277 dia 7 close-packed 23.94343 20.54640 23.31245 0.265753 1020.08 3838.47 0.667125 2.51032 0.0868 0.326619 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 3.846677 19.980248 83.292000 127.850585 79.4453 107.87 TAM_with_aldehyde_dia_277_08-net_max-sym TAM aldehyde 2 277 dia 8 max-symmetry 17.80597 17.16754 17.47713 0.303718 2029.07 6680.79 0.50475 1.66191 0.107275 0.353206 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 3.833243 21.772636 102.735729 155.132613 98.9025 133.36 TAM_with_aldehyde_dia_277_08-net TAM aldehyde 2 277 dia 8 close-packed 21.95472 19.13230 21.95472 0.303718 1133.71 3732.77 0.624 2.05454 0.09575 0.31526 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 4.381588 22.387491 90.522782 136.475721 86.1412 114.088 TAM_with_aldehyde_dia_277_09-net_max-sym TAM aldehyde 2 277 dia 9 max-symmetry 17.86665 17.08067 17.86665 0.341682 1714.83 5018.79 0.47245 1.38272 0.100225 0.293328 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 3.332984 19.005214 90.251736 137.642853 86.9188 118.638 TAM_with_aldehyde_dia_277_09-net TAM aldehyde 2 277 dia 9 close-packed 20.44624 19.13230 20.44624 0.341682 1248.45 3653.82 0.579625 1.69639 0.10245 0.29984 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 4.906873 24.782656 98.093167 145.794556 93.1863 121.012 TAM_with_aldehyde_dia_277_10-net_max-sym TAM aldehyde 2 277 dia 10 max-symmetry 17.57295 17.09147 17.48156 0.379647 1550.5 4084.06 0.454925 1.19828 0.095275 0.250957 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 3.359201 18.773809 85.203736 129.035441 81.8445 110.262 TAM_with_aldehyde_dia_277_10-net TAM aldehyde 2 277 dia 10 close-packed 19.69625 19.13230 19.65027 0.379647 1363.85 3592.41 0.534575 1.40808 0.110275 0.290467 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 5.461942 27.454022 106.843131 155.841440 101.381 128.387 TAM_with_aldehyde_dia_277_11-net_max-sym TAM aldehyde 2 277 dia 11 max-symmetry 17.60383 17.00966 17.58284 0.417612 1458.06 3491.43 0.4433 1.06151 0.09355 0.224012 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 3.751115 20.394933 86.199715 128.003240 82.4486 107.608 TAM_with_aldehyde_dia_277_11-net TAM aldehyde 2 277 dia 11 close-packed 19.63631 19.12943 19.61683 0.417612 1451.89 3476.66 0.490625 1.17484 0.1025 0.245443 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 6.217916 31.111739 115.852748 162.985635 109.635 131.874 TAM_with_aldehyde_dia_277 TAM aldehyde 2 277 dia 1 none 49.50214 41.18724 49.29227 0.0379647 334.61 8813.72 0.933425 24.5867 0.036325 0.95681 O=C/C=C/c1ccc(cc1)c1cn2c(n1)ccc(c2)/C=C/C=O 1.151713 6.564352 40.630155 75.593730 39.4784 69.0294 TAM_with_aldehyde_dia_278 TAM aldehyde 2 278 dia 1 none 25.02508 21.06936 25.02508 0.135282 1002.22 7408.36 0.773675 5.71898 0.10005 0.739566 O=Cc1ccc(c(c1)C[N+](Cc1cc(C=O)ccc1OC(C)C)(C)C)OC(C)C 1.799459 10.007687 59.287516 104.353699 57.4881 94.346 TAM_with_aldehyde_dia_279_02-net_max-sym TAM aldehyde 2 279 dia 2 max-symmetry 12.73204 10.76939 12.73204 0.390041 1997.87 5122.2 0.50155 1.28589 0.150675 0.386305 O=Cc1cc(C=O)ccc1OC(=O)c1ccccc1CBr 4.415068 24.384854 127.133779 186.601194 122.719 162.216 TAM_with_aldehyde_dia_279_02-net TAM aldehyde 2 279 dia 2 close-packed 18.13084 13.39437 18.13084 0.390041 1715.48 4398.19 0.509775 1.30698 0.119825 0.307211 O=Cc1cc(C=O)ccc1OC(=O)c1ccccc1CBr 4.384578 22.326557 99.709644 150.147111 95.3251 127.821 TAM_with_aldehyde_dia_279 TAM aldehyde 2 279 dia 1 none 21.12368 17.32488 21.03833 0.195021 1241.09 6363.9 0.721775 3.70102 0.11405 0.58481 O=Cc1cc(C=O)ccc1OC(=O)c1ccccc1CBr 2.158570 12.030202 70.295287 121.088668 68.1367 109.058 TAM_with_aldehyde_dia_280_02-net TAM aldehyde 2 280 dia 2 close-packed 28.21441 20.15922 27.79803 0.156509 1136.05 7258.72 0.748225 4.78072 0.104325 0.666575 O=Cc1ccc([nH]1)/C=C/1\CC/C(=C\c2ccc([nH]2)Cc2ccc([nH]2)/C=C/2\CC/C(=C/c3ccc([nH]3)C=O)/C2=O)/C1=O 2.364755 13.125487 69.704952 116.491366 67.3402 103.366 TAM_with_aldehyde_dia_280 TAM aldehyde 2 280 dia 1 none 33.16245 28.08421 32.65960 0.0782545 657.478 8401.8 0.864975 11.0534 0.0653 0.834457 O=Cc1ccc([nH]1)/C=C/1\CC/C(=C\c2ccc([nH]2)Cc2ccc([nH]2)/C=C/2\CC/C(=C/c3ccc([nH]3)C=O)/C2=O)/C1=O 1.483484 8.461639 50.155319 89.873966 48.6718 81.4123 TAM_with_aldehyde_dia_281_02-net_max-sym TAM aldehyde 2 281 dia 2 max-symmetry 14.78458 11.08762 13.43953 0.252972 1939.3 7666.05 0.5861 2.31685 0.1692 0.668848 O=C/C(=N\N(C)C)/c1ccc(o1)C=O 2.840949 15.946319 94.695781 156.766206 91.8548 140.82 TAM_with_aldehyde_dia_281_02-net TAM aldehyde 2 281 dia 2 close-packed 20.16904 15.37070 20.11152 0.252972 1463.13 5783.76 0.6258 2.47379 0.122625 0.484737 O=C/C(=N\N(C)C)/c1ccc(o1)C=O 3.498857 18.179748 86.330646 135.909702 82.8318 117.73 TAM_with_aldehyde_dia_281_03-net_max-sym TAM aldehyde 2 281 dia 3 max-symmetry 12.38833 9.99196 12.38833 0.379458 2550.58 6721.63 0.391375 1.0314 0.129975 0.342528 O=C/C(=N\N(C)C)/c1ccc(o1)C=O 5.279506 29.169822 136.113126 187.339891 130.834 158.17 TAM_with_aldehyde_dia_281 TAM aldehyde 2 281 dia 1 none 24.08358 19.75542 23.10647 0.126486 1020.13 8065.15 0.78875 6.23586 0.101525 0.802657 O=C/C(=N\N(C)C)/c1ccc(o1)C=O 1.755520 9.968330 58.691842 104.050919 56.9363 94.0826 TAM_with_aldehyde_dia_282_02-net_max-sym TAM aldehyde 2 282 dia 2 max-symmetry 23.88905 18.13201 22.52241 0.104213 959.534 9207.46 0.809675 7.76945 0.1001 0.960536 O=Cc1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)C=O 1.638508 9.296753 56.372875 101.807268 54.7344 92.5105 TAM_with_aldehyde_dia_282_02-net TAM aldehyde 2 282 dia 2 close-packed 34.83642 28.69663 34.69249 0.104213 757.553 7269.3 0.82665 7.93234 0.066925 0.642196 O=Cc1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)C=O 1.843059 10.174236 55.558838 96.025159 53.7158 85.8509 TAM_with_aldehyde_dia_282_03-net_max-sym TAM aldehyde 2 282 dia 3 max-symmetry 19.76202 16.42330 17.97040 0.156319 1349.55 8633.31 0.7258 4.64307 0.135975 0.869856 O=Cc1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)C=O 2.135716 12.227928 71.965148 125.824679 69.8294 113.597 TAM_with_aldehyde_dia_282_03-net TAM aldehyde 2 282 dia 3 close-packed 32.00138 23.26569 32.00138 0.156319 1013.15 6481.33 0.747125 4.77949 0.08385 0.536403 O=Cc1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)C=O 2.549975 13.540742 67.185898 110.323655 64.6359 96.7829 TAM_with_aldehyde_dia_282_04-net TAM aldehyde 2 282 dia 4 close-packed 26.39902 19.79107 25.37479 0.208425 1274.28 6113.85 0.66565 3.19371 0.0973 0.466834 O=Cc1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)C=O 3.208456 17.071632 78.973415 124.721176 75.765 107.65 TAM_with_aldehyde_dia_282_05-net TAM aldehyde 2 282 dia 5 close-packed 21.46688 15.68549 21.41273 0.260532 1530.97 5876.31 0.588425 2.25855 0.108325 0.415784 O=Cc1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)C=O 3.855564 20.622860 91.198008 139.565076 87.3424 118.942 TAM_with_aldehyde_dia_282_06-net TAM aldehyde 2 282 dia 6 close-packed 18.98639 14.32256 18.95149 0.312638 1788.44 5720.48 0.51 1.63128 0.119475 0.382151 O=Cc1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)C=O 4.571071 24.416307 104.562118 155.512643 99.991 131.096 TAM_with_aldehyde_dia_282 TAM aldehyde 2 282 dia 1 none 38.89678 33.54403 38.42461 0.0521063 478.913 9191.07 0.905775 17.3832 0.0522 1.0018 O=Cc1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)C=O 1.274932 7.167213 44.083027 81.077265 42.8081 73.9101 TAM_with_aldehyde_dia_283_02-net_max-sym TAM aldehyde 2 283 dia 2 max-symmetry 22.90690 16.42994 22.42640 0.148903 1375.96 9240.65 0.71465 4.79943 0.12715 0.853911 CCCCCCOc1cc(/C=C/c2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1/C=C/c1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 2.089426 12.106870 65.961119 111.761788 63.8717 99.6549 TAM_with_aldehyde_dia_283_02-net TAM aldehyde 2 283 dia 2 close-packed 33.94121 22.87587 33.51169 0.148903 1201.68 8070.23 0.72705 4.88271 0.095125 0.638838 CCCCCCOc1cc(/C=C/c2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1/C=C/c1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 2.430641 13.586268 66.513548 107.383917 64.0829 93.7976 TAM_with_aldehyde_dia_283_03-net_max-sym TAM aldehyde 2 283 dia 3 max-symmetry 16.63596 11.30047 16.35660 0.223355 2060.1 9223.43 0.572875 2.56487 0.161925 0.724968 CCCCCCOc1cc(/C=C/c2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1/C=C/c1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 2.815384 16.405018 87.975402 142.142814 85.16 125.738 TAM_with_aldehyde_dia_283_03-net TAM aldehyde 2 283 dia 3 close-packed 25.32115 17.76145 24.32307 0.223355 1704.19 7630 0.600225 2.68732 0.120325 0.538717 CCCCCCOc1cc(/C=C/c2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1/C=C/c1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 3.455031 18.691841 84.236361 128.828405 80.7813 110.137 TAM_with_aldehyde_dia_283_04-net_max-sym TAM aldehyde 2 283 dia 4 max-symmetry 12.85404 8.98895 12.73893 0.297806 2369.25 7955.68 0.452425 1.51919 0.1396 0.468761 CCCCCCOc1cc(/C=C/c2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1/C=C/c1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 4.120067 23.525982 111.244362 162.385860 107.124 138.86 TAM_with_aldehyde_dia_283 TAM aldehyde 2 283 dia 1 none 40.68632 31.94580 40.47674 0.0744515 693.9 9320.16 0.856975 11.5105 0.06645 0.892527 CCCCCCOc1cc(/C=C/c2cc(OCCCCCC)c(cc2OCCCCCC)C=O)c(cc1/C=C/c1cc(OCCCCCC)c(cc1OCCCCCC)C=O)OCCCCCC 1.518840 8.626595 48.933314 86.106223 47.4145 77.4796 TBPM_with_APC_dia_001_02-net_max-sym TBPM APC 2 1 dia 2 max-symmetry 13.86166 11.56890 13.86166 0.219786 1563.01 7111.52 0.6695 3.04614 0.156775 0.713307 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.437654 13.620756 83.499107 145.396534 81.0615 131.776 TBPM_with_APC_dia_001_02-net TBPM APC 2 1 dia 2 close-packed 25.91453 20.42468 25.91145 0.219786 997.774 4539.75 0.726475 3.30537 0.091575 0.416655 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.436530 13.247592 71.591350 119.025447 69.1548 105.778 TBPM_with_APC_dia_001_03-net_max-sym TBPM APC 2 1 dia 3 max-symmetry 11.81106 11.09568 11.56087 0.329679 2332.39 7074.74 0.5032 1.52633 0.1705 0.51717 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.252278 24.145035 127.955214 189.254179 123.703 165.109 TBPM_with_APC_dia_001_03-net TBPM APC 2 1 dia 3 close-packed 21.32428 16.79778 21.32428 0.329679 1203.74 3651.25 0.616 1.86848 0.100325 0.304311 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.674822 18.986952 86.806657 134.832697 83.1318 115.846 TBPM_with_APC_dia_001_04-net_max-sym TBPM APC 2 1 dia 4 max-symmetry 11.97415 9.22299 11.97405 0.439572 2552.91 5807.71 0.350125 0.796513 0.113075 0.257239 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.136353 38.349272 153.231245 202.052510 146.095 163.703 TBPM_with_APC_dia_001_04-net TBPM APC 2 1 dia 4 close-packed 17.23809 14.09963 17.06778 0.439572 1416.22 3221.81 0.5071 1.15362 0.108775 0.247457 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.223708 25.689798 102.833847 150.328965 97.6101 124.639 TBPM_with_APC_dia_001_05-net_max-sym TBPM APC 2 1 dia 5 max-symmetry 10.65667 9.91142 10.65667 0.549465 1998.39 3636.98 0.277675 0.505355 0.091525 0.166571 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.002821 41.286195 141.814715 179.443809 133.812 138.158 TBPM_with_APC_dia_001_05-net TBPM APC 2 1 dia 5 close-packed 13.69579 10.67937 13.50576 0.549465 1623.14 2954.04 0.400375 0.728663 0.112525 0.20479 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.908439 33.713198 121.221835 165.636094 114.313 131.923 TBPM_with_APC_dia_001_06-net_max-sym TBPM APC 2 1 dia 6 max-symmetry 10.87637 9.18502 10.87637 0.659358 1769.59 2683.8 0.246175 0.373356 0.08185 0.124136 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 11.901632 55.815795 149.574512 179.166458 137.673 123.351 TBPM_with_APC_dia_001_06-net TBPM APC 2 1 dia 6 close-packed 12.02999 8.41069 12.02999 0.659358 1777.24 2695.4 0.29635 0.449452 0.09965 0.151132 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 9.356644 45.262517 138.795115 173.168769 129.438 127.906 TBPM_with_APC_dia_001 TBPM APC 2 1 dia 1 none 28.77146 23.79319 27.84367 0.109893 779.769 7095.71 0.833775 7.58715 0.078825 0.717289 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.644767 9.214795 55.364818 99.127705 53.7201 89.9129 TBPM_with_APC_dia_002_02-net_max-sym TBPM APC 2 2 dia 2 max-symmetry 13.00634 10.72868 12.98218 0.351419 2219.56 6316.01 0.49325 1.4036 0.16645 0.473652 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.516096 24.889877 128.129888 188.113216 123.614 163.223 TBPM_with_APC_dia_002_02-net TBPM APC 2 2 dia 2 close-packed 18.25402 12.82930 17.59947 0.351419 1568.24 4462.59 0.5554 1.58045 0.121225 0.344959 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.956716 24.220346 103.044141 154.973970 98.0874 130.754 TBPM_with_APC_dia_002_03-net TBPM APC 2 2 dia 3 close-packed 13.34101 9.26949 12.90152 0.527128 1949.66 3698.64 0.37075 0.70334 0.11515 0.218448 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 9.017568 40.450400 137.984964 182.940747 128.967 142.49 TBPM_with_APC_dia_002_04-net TBPM APC 2 2 dia 4 close-packed 10.22846 6.72246 10.01139 0.702837 2047.36 2912.99 0.20375 0.289896 0.06245 0.0888541 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 15.074111 65.615374 158.878945 184.344614 143.805 118.729 TBPM_with_APC_dia_002 TBPM APC 2 2 dia 1 none 22.51497 18.29740 21.88966 0.175709 1176.19 6693.96 0.7419 4.22231 0.113175 0.644104 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.297727 12.846606 70.854015 120.894726 68.5563 108.048 TBPM_with_APC_dia_003 TBPM APC 2 3 dia 1 none 18.68015 13.59536 18.68015 0.193231 1345.37 6962.53 0.706675 3.65716 0.1336 0.691402 CC1(C)OC2C(O1)C1(CO2)COC(O1)(C)C 2.345715 13.371510 76.263087 131.538178 73.9174 118.167 TBPM_with_APC_dia_005_02-net_max-sym TBPM APC 2 5 dia 2 max-symmetry 14.38028 9.23035 12.53876 0.307323 2133.88 6943.43 0.527325 1.71586 0.169325 0.550967 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 3.458818 19.349837 108.120432 169.330874 104.662 149.981 TBPM_with_APC_dia_005_02-net TBPM APC 2 5 dia 2 close-packed 18.29632 14.47765 18.24777 0.307323 1469.6 4781.92 0.5824 1.89507 0.1197 0.389492 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 3.362514 17.474374 84.631749 133.493654 81.2692 116.019 TBPM_with_APC_dia_005_03-net TBPM APC 2 5 dia 3 close-packed 14.00525 10.51567 13.85314 0.460985 1780.97 3863.41 0.407625 0.884248 0.1161 0.251852 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 5.401413 26.143253 106.920075 153.635153 101.519 127.492 TBPM_with_APC_dia_005 TBPM APC 2 5 dia 1 none 23.95145 17.94478 23.67900 0.153662 1096.79 7137.72 0.76125 4.95406 0.107475 0.699426 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 1.993642 11.087741 63.245050 110.011420 61.2514 98.9237 TBPM_with_APC_dia_006_02-net_max-sym TBPM APC 2 6 dia 2 max-symmetry 13.91415 11.50419 13.91408 0.218745 1543.03 7054.02 0.671625 3.07035 0.154525 0.706416 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.379555 13.357854 82.286898 143.762015 79.9073 130.404 TBPM_with_APC_dia_006_02-net TBPM APC 2 6 dia 2 close-packed 25.62242 20.82004 25.49481 0.218745 967.95 4425.01 0.73345 3.35299 0.09045 0.413495 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.394306 13.034952 71.452559 119.086239 69.0583 106.051 TBPM_with_APC_dia_006_03-net_max-sym TBPM APC 2 6 dia 3 max-symmetry 11.83372 10.80446 11.69935 0.328118 2312.81 7048.72 0.50565 1.54106 0.17045 0.519478 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.207021 23.794299 127.262374 189.410366 123.055 165.616 TBPM_with_APC_dia_006_03-net TBPM APC 2 6 dia 3 close-packed 21.47787 17.32088 21.02782 0.328118 1154.03 3517.13 0.628225 1.91463 0.0986 0.300502 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.613355 18.785852 86.731486 134.978874 83.1181 116.193 TBPM_with_APC_dia_006_04-net_max-sym TBPM APC 2 6 dia 4 max-symmetry 12.07119 9.30670 12.07119 0.43749 2503.61 5722.66 0.354775 0.810932 0.109775 0.25092 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.586284 35.537768 148.323389 198.457629 141.737 162.92 TBPM_with_APC_dia_006_04-net TBPM APC 2 6 dia 4 close-packed 17.45625 14.61199 17.17367 0.43749 1347.95 3081.1 0.5237 1.19706 0.105025 0.240062 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.193536 25.530545 102.276928 150.309742 97.0834 124.779 TBPM_with_APC_dia_006_05-net_max-sym TBPM APC 2 6 dia 5 max-symmetry 10.51797 9.84429 10.51797 0.546863 1963.58 3590.62 0.2812 0.514206 0.0898 0.164209 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.918353 36.475750 134.819523 173.931530 127.901 137.456 TBPM_with_APC_dia_006_05-net TBPM APC 2 6 dia 5 close-packed 13.30032 10.75501 13.23520 0.546863 1537.52 2811.52 0.422075 0.771811 0.11335 0.207273 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.914231 32.981009 120.106153 165.966501 113.192 132.985 TBPM_with_APC_dia_006_06-net_max-sym TBPM APC 2 6 dia 6 max-symmetry 10.84594 9.20675 10.59732 0.656235 1712.91 2610.21 0.251025 0.382523 0.07905 0.12046 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 9.646014 47.036491 139.172112 170.869765 129.526 123.833 TBPM_with_APC_dia_006_06-net TBPM APC 2 6 dia 6 close-packed 11.66785 8.47425 10.98896 0.656235 1727.67 2632.69 0.323075 0.492316 0.110575 0.168499 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.854061 42.903865 140.740016 177.634814 131.886 134.731 TBPM_with_APC_dia_006_07-net TBPM APC 2 6 dia 7 close-packed 10.60197 8.47425 10.60197 0.765608 1710.74 2234.48 0.226725 0.296137 0.073425 0.0959042 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 11.903135 56.372104 145.770359 171.141673 133.867 114.77 TBPM_with_APC_dia_006 TBPM APC 2 6 dia 1 none 28.68465 24.05920 28.10726 0.109373 771.224 7051.34 0.834325 7.62828 0.07845 0.717273 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.615125 9.090582 54.786507 98.317944 53.1714 89.2274 TBPM_with_APC_dia_007_02-net_max-sym TBPM APC 2 7 dia 2 max-symmetry 13.49849 10.93812 13.49849 0.243522 1773 7280.67 0.626075 2.57092 0.170325 0.699424 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.552372 14.347894 86.735017 148.343539 84.1826 133.996 TBPM_with_APC_dia_007_02-net TBPM APC 2 7 dia 2 close-packed 24.54066 18.89609 24.54066 0.243522 1142.59 4691.95 0.687225 2.82203 0.09935 0.407971 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.703596 14.376720 73.001276 118.972194 70.2977 104.595 TBPM_with_APC_dia_007_03-net_max-sym TBPM APC 2 7 dia 3 max-symmetry 11.81030 10.30656 11.81030 0.365283 2562.78 7015.88 0.44455 1.217 0.139075 0.380732 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.843936 27.081599 134.000858 191.647024 129.157 164.565 TBPM_with_APC_dia_007_03-net TBPM APC 2 7 dia 3 close-packed 20.15630 15.94587 20.15630 0.365283 1362.35 3729.58 0.558875 1.52998 0.103025 0.282042 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.341883 21.273168 88.362643 134.217220 84.0208 112.944 TBPM_with_APC_dia_007_04-net_max-sym TBPM APC 2 7 dia 4 max-symmetry 11.76444 9.59812 10.87177 0.487044 2213.15 4544.06 0.30795 0.632284 0.0967 0.198545 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.376873 33.300288 131.539457 173.981848 125.163 140.682 TBPM_with_APC_dia_007_04-net TBPM APC 2 7 dia 4 close-packed 15.99282 12.98962 15.87400 0.487044 1576.38 3236.63 0.434175 0.891449 0.10375 0.21302 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.427967 29.177492 104.481467 148.790450 98.0535 119.613 TBPM_with_APC_dia_007_05-net_max-sym TBPM APC 2 7 dia 5 max-symmetry 11.15525 9.22001 11.15525 0.608805 1823.31 2994.9 0.256475 0.421276 0.079975 0.131364 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.633977 42.534164 135.549159 168.493079 126.915 125.959 TBPM_with_APC_dia_007_05-net TBPM APC 2 7 dia 5 close-packed 12.15205 9.44863 12.05096 0.608805 1791.61 2942.82 0.3112 0.511165 0.0997 0.163763 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.591085 38.554221 123.732491 162.735983 115.141 124.182 TBPM_with_APC_dia_007_06-net TBPM APC 2 7 dia 6 close-packed 9.90358 6.41823 9.52790 0.730566 1963.01 2686.97 0.18955 0.259456 0.0569 0.0778848 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 12.081572 54.257595 139.337513 164.139747 127.256 109.882 TBPM_with_APC_dia_007_07-net TBPM APC 2 7 dia 7 close-packed 8.62310 6.41823 8.31179 0.852327 1575.63 1848.62 0.1114 0.130701 0.026575 0.0311794 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 15.862696 61.775306 126.825641 143.375176 110.963 81.5999 TBPM_with_APC_dia_007 TBPM APC 2 7 dia 1 none 27.03944 21.93888 26.94174 0.121761 886.069 7277.12 0.812475 6.6727 0.089175 0.732378 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.687840 9.468862 56.347089 100.180549 54.6592 90.7117 TBPM_with_APC_dia_008_02-net_max-sym TBPM APC 2 8 dia 2 max-symmetry 11.30400 8.93786 11.23461 0.319496 2232.28 6986.87 0.508325 1.59102 0.17265 0.540382 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 3.622357 20.095904 115.123657 177.846963 111.501 157.751 TBPM_with_APC_dia_008_02-net TBPM APC 2 8 dia 2 close-packed 19.97426 14.97850 19.93003 0.319496 1415.6 4430.72 0.57555 1.80143 0.10685 0.334433 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 3.391221 17.281327 82.045354 130.147359 78.6541 112.866 TBPM_with_APC_dia_008_03-net_max-sym TBPM APC 2 8 dia 3 max-symmetry 8.90336 6.91982 8.90333 0.479244 3000.35 6260.59 0.279975 0.584201 0.079525 0.165938 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 9.451808 48.975630 167.172815 205.671090 157.721 156.695 TBPM_with_APC_dia_008_03-net TBPM APC 2 8 dia 3 close-packed 15.09699 12.26163 15.04642 0.479244 1616.57 3373.17 0.4042 0.843411 0.101325 0.211427 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 5.466337 24.722909 97.476573 142.730237 92.0102 118.007 TBPM_with_APC_dia_008_04-net_max-sym TBPM APC 2 8 dia 4 max-symmetry 8.35001 5.16011 8.34992 0.638993 2001.92 3132.93 0.1201 0.187952 0.0249 0.0389676 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 12.943056 57.970439 139.057916 161.188894 126.115 103.218 TBPM_with_APC_dia_008_04-net TBPM APC 2 8 dia 4 close-packed 10.59398 7.85773 9.83543 0.638993 1719.39 2690.78 0.235925 0.369214 0.07905 0.12371 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 8.337187 35.127734 114.337125 147.272173 106 112.144 TBPM_with_APC_dia_008_05-net_max-sym TBPM APC 2 8 dia 5 max-symmetry 6.72612 5.67055 6.72612 0.798741 1422.57 1781.01 0.0531 0.0664796 0.00475 0.00594686 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 12.048994 44.704304 95.339323 111.100930 83.2903 66.3966 TBPM_with_APC_dia_008 TBPM APC 2 8 dia 1 none 22.30266 17.80735 21.93426 0.159748 1145.1 7168.18 0.75125 4.70272 0.108575 0.679664 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 2.053980 11.550853 65.326508 113.146756 63.2725 101.596 TBPM_with_APC_dia_009_02-net_max-sym TBPM APC 2 9 dia 2 max-symmetry 13.88338 11.43689 13.83206 0.214524 1537.97 7169.21 0.67415 3.14254 0.158825 0.740361 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 2.373961 13.239428 80.505583 140.313042 78.1316 127.074 TBPM_with_APC_dia_009_02-net TBPM APC 2 9 dia 2 close-packed 25.18470 19.75616 25.18470 0.214524 1008.57 4701.45 0.7224 3.36746 0.091925 0.428507 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 2.313854 12.728101 69.519836 116.060448 67.206 103.332 TBPM_with_APC_dia_009_03-net_max-sym TBPM APC 2 9 dia 3 max-symmetry 12.53567 10.86945 12.53567 0.321786 2277.53 7077.79 0.511325 1.58902 0.1784 0.554406 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 4.013385 22.807265 121.672872 182.561246 117.659 159.754 TBPM_with_APC_dia_009_03-net TBPM APC 2 9 dia 3 close-packed 19.35616 15.92213 18.93175 0.321786 1244.06 3866.11 0.6074 1.88759 0.10435 0.324284 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 3.289256 17.522729 84.648678 132.707415 81.3594 115.185 TBPM_with_APC_dia_009_04-net_max-sym TBPM APC 2 9 dia 4 max-symmetry 12.42291 10.37472 12.32252 0.429047 2603.67 6068.5 0.36525 0.851304 0.11435 0.266521 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 7.199636 38.096182 149.860957 198.377179 142.661 160.281 TBPM_with_APC_dia_009_04-net TBPM APC 2 9 dia 4 close-packed 14.69623 11.80910 14.34517 0.429047 1480.71 3451.15 0.4924 1.14766 0.114175 0.266113 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 4.315339 22.982332 101.279612 150.145896 96.9643 127.164 TBPM_with_APC_dia_009_05-net_max-sym TBPM APC 2 9 dia 5 max-symmetry 11.11076 10.46014 11.11076 0.536309 1942.54 3622.06 0.288825 0.538542 0.09345 0.174246 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 8.253234 40.141227 131.161586 166.977780 122.908 126.837 TBPM_with_APC_dia_009_05-net TBPM APC 2 9 dia 5 close-packed 12.80486 10.07118 12.28813 0.536309 1718.47 3204.26 0.381975 0.712229 0.11665 0.217505 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 5.671242 29.715612 122.227521 166.191507 116.556 136.476 TBPM_with_APC_dia_009_06-net TBPM APC 2 9 dia 6 close-packed 11.94930 10.04348 11.65726 0.643571 1691.33 2628.04 0.28125 0.437015 0.0836 0.1299 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 7.681729 39.412081 131.200655 163.247786 123.519 123.836 TBPM_with_APC_dia_009 TBPM APC 2 9 dia 1 none 29.40072 23.90586 29.33888 0.107262 766.362 7144.78 0.8366 7.7996 0.079675 0.742808 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 1.616536 9.037368 53.940133 96.863669 52.3236 87.8263 TBPM_with_APC_dia_010_02-net_max-sym TBPM APC 2 10 dia 2 max-symmetry 16.32180 11.82566 14.20319 0.20866 1614.43 7737.14 0.657425 3.1507 0.158 0.757213 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 2.313398 12.951887 78.321080 136.199546 76.0077 123.248 TBPM_with_APC_dia_010_02-net TBPM APC 2 10 dia 2 close-packed 23.02810 17.61744 23.02810 0.20866 1304.52 6251.88 0.678625 3.2523 0.1048 0.502253 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 2.762128 14.618226 75.065482 123.011013 72.3034 108.393 TBPM_with_APC_dia_010_03-net_max-sym TBPM APC 2 10 dia 3 max-symmetry 12.64572 10.16672 11.97404 0.31299 2289.36 7314.5 0.495375 1.58272 0.171925 0.549299 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 3.710633 21.079069 115.768566 176.272269 112.058 155.193 TBPM_with_APC_dia_010_03-net TBPM APC 2 10 dia 3 close-packed 17.72226 12.89451 17.29251 0.31299 1800.37 5752.17 0.530425 1.6947 0.127575 0.407601 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 4.161533 21.727853 99.384110 151.509932 95.2226 129.782 TBPM_with_APC_dia_010_04-net TBPM APC 2 10 dia 4 close-packed 14.52928 10.94736 14.52928 0.41732 2225.08 5331.83 0.387925 0.929563 0.12205 0.292461 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 5.863483 30.603930 127.494841 176.555134 121.631 145.951 TBPM_with_APC_dia_010 TBPM APC 2 10 dia 1 none 29.17502 23.19368 28.18191 0.10433 810.14 7765.17 0.827825 7.93468 0.0838 0.803221 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 1.571891 8.750301 52.941531 95.194226 51.3696 86.4439 TBPM_with_APC_dia_011_02-net TBPM APC 2 11 dia 2 close-packed 16.73123 10.45579 16.72627 0.401456 1855.52 4621.98 0.448775 1.11787 0.119075 0.296608 CCCCCC(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 5.138688 25.227830 103.744544 151.500949 98.6059 126.273 TBPM_with_APC_dia_011 TBPM APC 2 11 dia 1 none 19.20140 15.39481 19.20140 0.200728 1428.08 7114.48 0.6792 3.38368 0.1316 0.655613 CCCCCC(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 2.383544 13.275621 74.266338 125.328690 71.8828 112.053 TBPM_with_APC_dia_012_02-net_max-sym TBPM APC 2 12 dia 2 max-symmetry 11.57941 8.47705 11.56518 0.396909 2210.32 5568.83 0.430475 1.08457 0.15115 0.380818 CCCCCC(=O)OOC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 4.507972 24.960848 127.211667 182.327097 122.704 157.366 TBPM_with_APC_dia_012_02-net TBPM APC 2 12 dia 2 close-packed 15.98695 11.75599 15.95446 0.396909 1729.11 4356.43 0.4707 1.18591 0.1155 0.290999 CCCCCC(=O)OOC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 5.620525 26.957728 107.476659 156.584957 101.856 129.627 TBPM_with_APC_dia_012_03-net TBPM APC 2 12 dia 3 close-packed 10.90234 6.52808 10.28448 0.595364 2126.53 3571.82 0.241925 0.406348 0.075625 0.127023 CCCCCC(=O)OOC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 10.911909 49.245229 142.828363 174.392802 131.916 125.148 TBPM_with_APC_dia_012 TBPM APC 2 12 dia 1 none 21.32143 16.75842 21.32143 0.198455 1185.52 5973.75 0.708375 3.56946 0.10785 0.543449 CCCCCC(=O)OOC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 2.250084 12.521365 70.384203 119.786722 68.1341 107.265 TBPM_with_APC_dia_013 TBPM APC 2 13 dia 1 none 14.72264 11.10718 14.29728 0.281175 1811.75 6443.48 0.602425 2.14253 0.166625 0.592602 OC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 3.267389 18.460773 100.535861 162.304475 97.2685 143.844 TBPM_with_APC_dia_014_02-net_max-sym TBPM APC 2 14 dia 2 max-symmetry 12.06208 10.26720 12.06202 0.259919 1807.46 6953.96 0.612175 2.35526 0.175275 0.674346 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 2.821996 16.007691 99.074991 166.199675 96.253 150.192 TBPM_with_APC_dia_014_02-net TBPM APC 2 14 dia 2 close-packed 23.20025 18.00123 22.84677 0.259919 1130.06 4347.75 0.67825 2.60947 0.10205 0.392623 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 2.771101 15.064083 79.641532 129.474111 76.8704 114.41 TBPM_with_APC_dia_014_03-net_max-sym TBPM APC 2 14 dia 3 max-symmetry 11.28878 8.76924 11.28877 0.389878 2675.83 6863.25 0.4175 1.07085 0.15145 0.388455 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 6.216575 34.262723 152.649052 204.498827 146.432 170.236 TBPM_with_APC_dia_014_03-net TBPM APC 2 14 dia 3 close-packed 18.46689 14.69083 18.40857 0.389878 1340.49 3438.24 0.550275 1.4114 0.11055 0.28355 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 4.439307 22.410256 96.947319 146.165570 92.508 123.755 TBPM_with_APC_dia_014_04-net_max-sym TBPM APC 2 14 dia 4 max-symmetry 10.36177 7.82071 10.36177 0.519837 2511.06 4830.48 0.26195 0.503908 0.086775 0.166927 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 8.386651 44.197178 153.508169 190.501907 145.122 146.305 TBPM_with_APC_dia_014_04-net TBPM APC 2 14 dia 4 close-packed 13.76644 11.62589 13.58927 0.519837 1553.52 2988.47 0.4237 0.815063 0.11415 0.219588 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 6.592278 31.292620 116.195966 162.544810 109.604 131.252 TBPM_with_APC_dia_014_05-net_max-sym TBPM APC 2 14 dia 5 max-symmetry 9.11002 8.18175 9.10997 0.649797 1901.29 2925.97 0.187425 0.288436 0.0608 0.0935678 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 8.529483 42.683751 126.905188 154.317391 118.376 111.634 TBPM_with_APC_dia_014_05-net TBPM APC 2 14 dia 5 close-packed 11.67625 8.12364 11.67625 0.649797 1761.43 2710.74 0.29805 0.458682 0.108575 0.167091 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 9.302910 43.532753 138.487076 173.724802 129.184 130.192 TBPM_with_APC_dia_014_06-net_max-sym TBPM APC 2 14 dia 6 max-symmetry 9.12584 7.62956 9.12584 0.779756 1554.18 1993.17 0.152825 0.195991 0.051 0.0654051 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 11.327988 50.724304 118.820267 137.901252 107.492 87.1769 TBPM_with_APC_dia_014_06-net TBPM APC 2 14 dia 6 close-packed 10.21970 7.49610 10.07082 0.779756 1743.28 2235.68 0.179075 0.229655 0.057975 0.0743502 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 13.689402 60.685197 141.056686 162.398098 127.367 101.713 TBPM_with_APC_dia_014 TBPM APC 2 14 dia 1 none 25.25534 21.40215 25.25058 0.129959 904.837 6962.46 0.80535 6.19694 0.091175 0.701566 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 1.788289 10.173896 60.183081 106.834318 58.3948 96.6604 TBPM_with_APC_dia_015_02-net_max-sym TBPM APC 2 15 dia 2 max-symmetry 13.60134 10.55567 13.34502 0.248097 1774.43 7152.17 0.62295 2.51091 0.179275 0.7226 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 2.744065 15.351472 92.709070 155.955958 89.965 140.604 TBPM_with_APC_dia_015_02-net TBPM APC 2 15 dia 2 close-packed 23.19365 18.21736 23.16487 0.248097 1197.89 4828.31 0.6673 2.68967 0.1059 0.426849 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 3.029395 15.945506 79.321412 127.946861 76.292 112.001 TBPM_with_APC_dia_015_03-net_max-sym TBPM APC 2 15 dia 3 max-symmetry 12.53630 10.67342 12.53630 0.372146 2502.95 6725.71 0.441625 1.1867 0.15065 0.404814 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 5.518467 29.842476 139.561523 195.408840 134.043 165.566 TBPM_with_APC_dia_015_03-net TBPM APC 2 15 dia 3 close-packed 18.76167 13.73031 16.66910 0.372146 1500.87 4033.01 0.529325 1.42236 0.1156 0.310631 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 4.807170 23.995899 101.181339 150.743872 96.3742 126.748 TBPM_with_APC_dia_015_04-net_max-sym TBPM APC 2 15 dia 4 max-symmetry 11.69476 9.85517 11.55751 0.496194 2262.44 4559.59 0.3072 0.619112 0.102 0.205565 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 7.677254 38.648693 141.890032 182.495125 134.213 143.846 TBPM_with_APC_dia_015_04-net TBPM APC 2 15 dia 4 close-packed 12.83664 9.31685 12.83664 0.496194 1802.26 3632.16 0.3883 0.782556 0.123675 0.249247 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 6.913595 33.818715 127.057600 172.508015 120.144 138.689 TBPM_with_APC_dia_015_05-net TBPM APC 2 15 dia 5 close-packed 11.20076 8.57526 11.20076 0.620243 1971.7 3178.91 0.253725 0.409074 0.087775 0.141517 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 10.008981 49.471056 147.829711 178.689438 137.821 129.218 TBPM_with_APC_dia_015 TBPM APC 2 15 dia 1 none 25.92539 21.35543 25.79276 0.124049 887.101 7151.24 0.81105 6.53816 0.09255 0.746079 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 1.764152 9.853488 58.085991 102.912055 56.3218 93.0586 TBPM_with_APC_dia_016_02-net TBPM APC 2 16 dia 2 close-packed 19.80872 16.35755 19.25915 0.329302 1377.55 4183.25 0.60065 1.82401 0.116125 0.35264 Cc1ccc(cc1)S(=O)(=O)OC1C2OC(OC2OC1C1COC(O1)(C)C)(C)C 3.862432 19.710687 88.328114 136.085123 84.4657 116.374 TBPM_with_APC_dia_016 TBPM APC 2 16 dia 1 none 22.32472 18.62290 22.14852 0.164651 1195.63 7261.61 0.7498 4.55387 0.1115 0.67719 Cc1ccc(cc1)S(=O)(=O)OC1C2OC(OC2OC1C1COC(O1)(C)C)(C)C 2.196895 12.044724 68.261667 116.850997 66.0648 104.806 TBPM_with_APC_dia_017_02-net_max-sym TBPM APC 2 17 dia 2 max-symmetry 13.59850 11.58701 13.51569 0.218728 1551.01 7091.05 0.673375 3.0786 0.156075 0.713558 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.380393 13.350540 82.205626 143.806972 79.8252 130.456 TBPM_with_APC_dia_017_02-net TBPM APC 2 17 dia 2 close-packed 25.58435 20.70935 25.58435 0.218728 1004.83 4593.95 0.7269 3.32331 0.0924 0.422443 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.607567 14.042517 73.175000 120.677941 70.5674 106.635 TBPM_with_APC_dia_017_03-net_max-sym TBPM APC 2 17 dia 3 max-symmetry 11.89358 10.29243 11.29347 0.328092 2319.69 7070.24 0.50865 1.55033 0.181475 0.553122 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.071560 23.168787 125.940071 188.036636 121.869 164.868 TBPM_with_APC_dia_017_03-net TBPM APC 2 17 dia 3 close-packed 21.07411 17.73345 20.52324 0.328092 1224.62 3732.54 0.61485 1.87402 0.100925 0.307612 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.383064 21.441740 90.671835 138.803793 86.2888 117.362 TBPM_with_APC_dia_017_04-net_max-sym TBPM APC 2 17 dia 4 max-symmetry 12.24276 9.52710 11.94175 0.437456 2877.67 6578.2 0.350425 0.801052 0.110675 0.252997 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.387117 42.445480 164.299556 213.999845 155.912 171.554 TBPM_with_APC_dia_017_04-net TBPM APC 2 17 dia 4 close-packed 16.68236 14.10828 16.51443 0.437456 1449.8 3314.16 0.506225 1.1572 0.11265 0.257512 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.411938 29.797810 108.863053 156.898482 102.451 127.101 TBPM_with_APC_dia_017_05-net_max-sym TBPM APC 2 17 dia 5 max-symmetry 10.44277 9.39479 10.44277 0.54682 1980.65 3622.13 0.26175 0.478677 0.090275 0.165091 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.803723 35.117065 131.198040 170.412379 124.394 135.295 TBPM_with_APC_dia_017_05-net TBPM APC 2 17 dia 5 close-packed 13.01708 10.21632 12.91433 0.54682 1673.67 3060.74 0.3985 0.728759 0.1211 0.221462 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.672757 39.154723 130.047740 174.864295 121.375 135.71 TBPM_with_APC_dia_017_06-net_max-sym TBPM APC 2 17 dia 6 max-symmetry 10.25583 9.45560 9.89152 0.656184 1747.71 2663.45 0.233175 0.35535 0.08135 0.123974 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 9.571346 45.860164 132.948456 161.381826 123.377 115.522 TBPM_with_APC_dia_017_06-net TBPM APC 2 17 dia 6 close-packed 11.66222 8.27529 11.33981 0.656184 1854.11 2825.6 0.292375 0.445569 0.10665 0.162531 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 11.573209 52.529207 148.915293 182.236286 137.342 129.707 TBPM_with_APC_dia_017_07-net_max-sym TBPM APC 2 17 dia 7 max-symmetry 9.87437 9.28970 9.87437 0.765548 1652.07 2158.02 0.21565 0.281694 0.07705 0.100647 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 15.789018 64.486959 147.921804 171.694574 132.133 107.208 TBPM_with_APC_dia_017 TBPM APC 2 17 dia 1 none 29.15469 23.94040 28.48940 0.109364 772.464 7063.24 0.83545 7.63917 0.07765 0.710014 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.624361 9.096472 54.802472 98.409855 53.1781 89.3134 TBPM_with_APC_dia_018_02-net_max-sym TBPM APC 2 18 dia 2 max-symmetry 16.78449 14.38310 16.78449 0.157061 1177.15 7494.82 0.75665 4.81754 0.1219 0.776129 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 2.024380 11.476403 69.774055 124.228546 67.7497 112.752 TBPM_with_APC_dia_018_02-net TBPM APC 2 18 dia 2 close-packed 31.30240 24.53902 31.11684 0.157061 787.351 5013.02 0.79165 5.04038 0.073925 0.470676 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 2.122458 11.707114 64.156203 108.398637 62.0337 96.6915 TBPM_with_APC_dia_018_03-net_max-sym TBPM APC 2 18 dia 3 max-symmetry 14.96920 14.44388 14.78881 0.235592 1764.59 7490.03 0.635525 2.69756 0.167475 0.710868 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 2.875066 16.515764 99.757234 165.897224 96.8822 149.381 TBPM_with_APC_dia_018_03-net TBPM APC 2 18 dia 3 close-packed 26.43614 20.29089 26.43614 0.235592 980.845 4163.32 0.706325 2.99808 0.084125 0.357079 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 2.973047 15.786607 76.579875 122.456151 73.6068 106.67 TBPM_with_APC_dia_018_04-net_max-sym TBPM APC 2 18 dia 4 max-symmetry 16.03010 13.00837 16.03010 0.314123 2219.29 7065.05 0.514375 1.6375 0.159 0.506171 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 5.287810 28.722361 129.880044 188.697102 124.592 159.975 TBPM_with_APC_dia_018_04-net TBPM APC 2 18 dia 4 close-packed 21.65683 17.09632 21.50633 0.314123 1177.91 3749.85 0.6229 1.98298 0.0963 0.306568 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 3.923162 20.305103 89.134589 136.572933 85.2114 116.268 TBPM_with_APC_dia_018_05-net_max-sym TBPM APC 2 18 dia 5 max-symmetry 14.38641 13.74857 14.38639 0.392654 2163.75 5510.57 0.4215 1.07347 0.12785 0.325605 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 6.488905 34.851677 138.087506 188.797180 131.599 153.946 TBPM_with_APC_dia_018_05-net TBPM APC 2 18 dia 5 close-packed 16.80107 14.15807 16.55529 0.392654 1371.6 3493.16 0.5367 1.36685 0.106575 0.271422 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 4.852631 24.896763 102.381284 151.298444 97.5287 126.402 TBPM_with_APC_dia_018_06-net_max-sym TBPM APC 2 18 dia 6 max-symmetry 14.08885 13.00401 14.08877 0.471184 2039.56 4328.58 0.360575 0.765253 0.109825 0.233083 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 6.880694 37.208110 140.842645 186.123070 133.962 148.915 TBPM_with_APC_dia_018_06-net TBPM APC 2 18 dia 6 close-packed 15.22067 12.38204 15.19827 0.471184 1570.94 3334.03 0.454025 0.963583 0.117125 0.248576 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 5.816712 29.722718 117.803734 167.336882 111.987 137.614 TBPM_with_APC_dia_018_07-net_max-sym TBPM APC 2 18 dia 7 max-symmetry 13.72205 13.36603 13.72205 0.549715 1724.29 3136.7 0.326825 0.594535 0.0971 0.176637 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 6.783827 36.166750 133.368666 174.515723 126.585 138.349 TBPM_with_APC_dia_018_07-net TBPM APC 2 18 dia 7 close-packed 14.63236 12.29609 14.60435 0.549715 1742.42 3169.68 0.3695 0.672166 0.109575 0.199331 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 7.269998 37.285134 135.019948 177.713439 127.75 140.428 TBPM_with_APC_dia_018_08-net_max-sym TBPM APC 2 18 dia 8 max-symmetry 13.53868 13.00837 13.53868 0.628246 1606.22 2556.67 0.307225 0.48902 0.09365 0.149066 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 8.148681 40.821907 132.751932 168.210955 124.603 127.389 TBPM_with_APC_dia_018 TBPM APC 2 18 dia 1 none 33.80568 28.94270 33.54684 0.0785307 588.569 7494.76 0.878525 11.187 0.061225 0.779631 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 1.468888 8.179920 50.304006 91.157141 48.8351 82.9772 TBPM_with_APC_dia_019_02-net_max-sym TBPM APC 2 19 dia 2 max-symmetry 14.01116 11.56893 13.96972 0.219421 1545.18 7042.07 0.67305 3.06739 0.158475 0.722242 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.398111 13.437810 82.630846 144.271366 80.2327 130.834 TBPM_with_APC_dia_019_02-net TBPM APC 2 19 dia 2 close-packed 26.39099 21.00057 25.99874 0.219421 981.169 4471.63 0.7324 3.33788 0.0922 0.420197 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.460848 13.311296 71.925635 119.268934 69.4648 105.958 TBPM_with_APC_dia_019_03-net_max-sym TBPM APC 2 19 dia 3 max-symmetry 11.66343 10.38790 11.18237 0.329131 2314.07 7030.86 0.510925 1.55234 0.1784 0.542033 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.136259 23.490399 126.908231 188.556138 122.772 165.066 TBPM_with_APC_dia_019_03-net TBPM APC 2 19 dia 3 close-packed 21.98605 17.70462 21.98605 0.329131 1184.49 3598.83 0.6235 1.89438 0.0991 0.301096 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.842863 19.630370 88.144672 136.318967 84.3018 116.689 TBPM_with_APC_dia_019_04-net_max-sym TBPM APC 2 19 dia 4 max-symmetry 12.24121 9.27333 11.44811 0.438842 2804.83 6391.44 0.35065 0.799036 0.10725 0.244393 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.395149 42.316453 162.163182 211.090442 153.768 168.774 TBPM_with_APC_dia_019_04-net TBPM APC 2 19 dia 4 close-packed 17.53211 14.12734 16.72469 0.438842 1392.6 3173.34 0.5153 1.17423 0.10865 0.247584 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.474602 26.826739 104.930297 152.851956 99.4557 126.025 TBPM_with_APC_dia_019_05-net_max-sym TBPM APC 2 19 dia 5 max-symmetry 10.56126 9.32534 10.34607 0.548552 1994.36 3635.69 0.259575 0.4732 0.083875 0.152903 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.789383 30.708823 120.176147 156.785299 114.387 126.076 TBPM_with_APC_dia_019_05-net TBPM APC 2 19 dia 5 close-packed 12.70996 10.13044 12.70996 0.548552 1600.14 2917.03 0.41085 0.748972 0.11795 0.215021 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.250067 34.874006 124.204776 169.735090 116.955 134.861 TBPM_with_APC_dia_019_06-net_max-sym TBPM APC 2 19 dia 6 max-symmetry 10.24258 9.12812 10.14604 0.658262 1680.91 2553.55 0.2304 0.350012 0.0776 0.117886 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.707380 38.929673 123.472427 152.046428 115.765 113.117 TBPM_with_APC_dia_019_06-net TBPM APC 2 19 dia 6 close-packed 11.13747 9.06655 10.32757 0.658262 1805.52 2742.86 0.307275 0.466797 0.106675 0.162055 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 9.402710 46.338159 145.150009 179.508388 135.747 133.17 TBPM_with_APC_dia_019_07-net_max-sym TBPM APC 2 19 dia 7 max-symmetry 9.94301 9.10912 9.53587 0.767973 1575.48 2051.48 0.2137 0.278265 0.072075 0.093851 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 11.230784 53.752959 136.274703 159.534257 125.044 105.781 TBPM_with_APC_dia_019_07-net TBPM APC 2 19 dia 7 close-packed 10.48606 8.94829 10.48098 0.767973 1619.22 2108.44 0.217525 0.283246 0.072025 0.0937859 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 11.749480 55.501528 139.383979 163.075379 127.634 107.574 TBPM_with_APC_dia_019 TBPM APC 2 19 dia 1 none 29.04363 24.10971 28.35136 0.10971 772.463 7040.93 0.83665 7.62599 0.07895 0.719622 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.637641 9.113081 55.059486 98.535291 53.4218 89.4222 TBPM_with_APC_dia_020_02-net_max-sym TBPM APC 2 20 dia 2 max-symmetry 11.01108 8.26685 11.01107 0.357094 2242.37 6279.49 0.4786 1.34026 0.1736 0.486146 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 4.118912 23.118140 122.864914 180.953001 118.746 157.835 TBPM_with_APC_dia_020_02-net TBPM APC 2 20 dia 2 close-packed 18.85089 14.49150 18.64217 0.357094 1387.91 3886.67 0.564925 1.58201 0.111 0.310842 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 3.409586 18.003576 85.598587 133.348001 82.189 115.344 TBPM_with_APC_dia_020_03-net_max-sym TBPM APC 2 20 dia 3 max-symmetry 8.77667 7.52007 8.77667 0.535641 2516.52 4698.14 0.2634 0.491747 0.07885 0.147207 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 8.738017 44.692158 147.234167 181.385124 138.496 136.693 TBPM_with_APC_dia_020_03-net TBPM APC 2 20 dia 3 close-packed 13.66082 11.51642 13.53619 0.535641 1581.8 2953.09 0.3948 0.73706 0.106175 0.19822 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 4.629888 23.524009 98.977662 142.696197 94.3478 119.172 TBPM_with_APC_dia_020_04-net_max-sym TBPM APC 2 20 dia 4 max-symmetry 8.47687 6.31937 7.85139 0.714189 1757.32 2460.58 0.1269 0.177684 0.0281 0.0393453 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 8.789965 40.369969 107.986311 129.100024 99.1963 88.7301 TBPM_with_APC_dia_020_04-net TBPM APC 2 20 dia 4 close-packed 11.24929 7.04082 10.72831 0.714189 1732.38 2425.66 0.232175 0.325089 0.076175 0.10666 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 6.867571 33.385763 114.037836 143.654520 107.17 110.269 TBPM_with_APC_dia_020_05-net TBPM APC 2 20 dia 5 close-packed 8.18880 4.93985 7.38125 0.892736 1439.79 1612.78 0.09165 0.102662 0.017975 0.0201347 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 12.349549 47.668988 100.488642 114.823675 88.1391 67.1547 TBPM_with_APC_dia_020 TBPM APC 2 20 dia 1 none 22.66203 17.94232 22.66203 0.178547 1150.92 6446.01 0.73625 4.12356 0.110325 0.617904 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 2.220700 12.304640 67.751010 115.071563 65.5303 102.767 TBPM_with_APC_dia_021_02-net_max-sym TBPM APC 2 21 dia 2 max-symmetry 14.26209 10.28907 13.24034 0.261042 1805.57 6916.8 0.6152 2.35671 0.1716 0.657367 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 2.793203 15.616462 94.861910 160.188185 92.0687 144.572 TBPM_with_APC_dia_021_02-net TBPM APC 2 21 dia 2 close-packed 22.34621 18.12441 21.10549 0.261042 1198.52 4591.28 0.662375 2.53743 0.102525 0.392754 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 3.094837 16.349383 81.312240 130.583703 78.2174 114.234 TBPM_with_APC_dia_021_03-net_max-sym TBPM APC 2 21 dia 3 max-symmetry 11.13853 8.69603 11.13853 0.391562 2464.13 6293.08 0.4307 1.09995 0.155725 0.397702 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 5.163771 28.528954 140.907921 197.907742 135.744 169.379 TBPM_with_APC_dia_021_03-net TBPM APC 2 21 dia 3 close-packed 16.49191 13.99753 15.94728 0.391562 1487.23 3798.19 0.522375 1.33408 0.115375 0.294653 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 4.888365 24.865472 103.953000 154.210807 99.0646 129.345 TBPM_with_APC_dia_021_04-net_max-sym TBPM APC 2 21 dia 4 max-symmetry 10.54147 8.11590 10.00387 0.522083 2441.75 4676.93 0.2994 0.573472 0.09795 0.187614 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 8.858169 45.084040 158.963575 199.619889 150.105 154.536 TBPM_with_APC_dia_021_04-net TBPM APC 2 21 dia 4 close-packed 13.78189 11.15177 13.78189 0.522083 1787.3 3423.4 0.3824 0.73245 0.117175 0.224437 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 7.164252 35.417790 130.974049 176.230792 123.81 140.813 TBPM_with_APC_dia_021_05-net TBPM APC 2 21 dia 5 close-packed 12.57550 11.15177 12.57550 0.652604 1954.08 2994.28 0.244525 0.374691 0.0749 0.114771 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 10.784418 53.353418 151.970636 182.080002 141.186 128.727 TBPM_with_APC_dia_021 TBPM APC 2 21 dia 1 none 27.02478 22.18172 26.60971 0.130521 901.84 6909.55 0.806675 6.18043 0.090575 0.693951 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 1.768881 9.976651 58.788745 104.155269 57.0199 94.1786 TBPM_with_APC_dia_022_02-net TBPM APC 2 22 dia 2 close-packed 21.75672 17.18229 21.15374 0.271871 1323.26 4867.23 0.633625 2.33061 0.10665 0.392282 CC1(C)O[C@H]2[C@@H](O1)OC(C2OCc1ccccc1)[C@@H]1COC(O1)(C)C 3.342974 17.477716 82.304824 130.071586 78.9618 112.594 TBPM_with_APC_dia_022 TBPM APC 2 22 dia 1 none 24.71573 20.30529 23.99741 0.135935 1014.52 7463.27 0.784875 5.77389 0.101875 0.749438 CC1(C)O[C@H]2[C@@H](O1)OC(C2OCc1ccccc1)[C@@H]1COC(O1)(C)C 1.901500 10.552350 62.076036 108.500273 60.1745 97.9479 TBPM_with_APC_dia_023_02-net_max-sym TBPM APC 2 23 dia 2 max-symmetry 12.87461 9.78337 12.73304 0.292905 2070.73 7069.61 0.553825 1.8908 0.18035 0.615728 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 3.396263 18.955854 110.754955 175.055653 107.359 156.1 TBPM_with_APC_dia_023_02-net TBPM APC 2 23 dia 2 close-packed 18.15802 13.21821 17.82639 0.292905 1715.67 5857.42 0.571825 1.95225 0.129925 0.443573 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 3.970286 20.625316 99.355635 153.983484 95.3853 133.358 TBPM_with_APC_dia_023_03-net TBPM APC 2 23 dia 3 close-packed 12.47481 8.36715 12.39425 0.439358 2346.7 5341.2 0.372975 0.848909 0.124325 0.28297 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 6.860819 35.488423 143.140156 191.398185 136.279 155.91 TBPM_with_APC_dia_023 TBPM APC 2 23 dia 1 none 22.79879 18.61932 22.72855 0.146453 1044.01 7128.67 0.7749 5.29113 0.104075 0.710639 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 1.943553 10.986710 63.504615 111.462319 61.5611 100.476 TBPM_with_APC_dia_024_02-net TBPM APC 2 24 dia 2 close-packed 18.73308 13.53838 18.73308 0.307936 1642.5 5333.9 0.5758 1.86987 0.127325 0.413478 CC(=O)NC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.346330 21.740279 97.099304 149.136109 92.753 127.396 TBPM_with_APC_dia_024 TBPM APC 2 24 dia 1 none 22.89888 17.68470 22.73022 0.153968 1116.01 7248.29 0.760525 4.93949 0.110225 0.715895 CC(=O)NC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.022879 11.302360 65.283874 113.276142 63.261 101.974 TBPM_with_APC_dia_025_02-net_max-sym TBPM APC 2 25 dia 2 max-symmetry 14.13130 9.77226 13.70331 0.286737 1913.81 6674.46 0.579625 2.02145 0.172875 0.602905 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.070286 17.213363 102.455349 167.120628 99.3851 149.907 TBPM_with_APC_dia_025_02-net TBPM APC 2 25 dia 2 close-packed 20.48524 16.19197 20.37624 0.286737 1315.85 4589.05 0.625175 2.18031 0.1059 0.369329 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.502936 17.956131 85.420957 135.264755 81.918 117.309 TBPM_with_APC_dia_025_03-net TBPM APC 2 25 dia 3 close-packed 15.93502 12.29120 15.14441 0.430105 1654.11 3845.83 0.4687 1.08973 0.1158 0.269237 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.901525 27.914851 110.208159 159.505203 104.307 131.59 TBPM_with_APC_dia_025_04-net TBPM APC 2 25 dia 4 close-packed 12.36566 8.63360 11.99335 0.573473 1939.09 3381.31 0.312225 0.544446 0.100925 0.175989 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 9.181457 41.804265 137.146572 176.430664 127.965 134.626 TBPM_with_APC_dia_025 TBPM APC 2 25 dia 1 none 25.23258 19.95396 25.23258 0.143368 961.719 6708.03 0.786925 5.48884 0.093325 0.650946 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.866072 10.475739 61.386669 107.918526 59.5206 97.4428 TBPM_with_APC_dia_026_02-net_max-sym TBPM APC 2 26 dia 2 max-symmetry 14.77796 10.27712 12.77752 0.298086 2018.25 6770.68 0.5535 1.85685 0.165425 0.554957 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.427772 19.183652 111.341778 176.579786 107.914 157.396 TBPM_with_APC_dia_026_02-net TBPM APC 2 26 dia 2 close-packed 18.64274 13.97642 18.64274 0.298086 1624.8 5450.76 0.58975 1.97846 0.1241 0.416323 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.879921 20.354250 98.019724 152.157742 94.1398 131.803 TBPM_with_APC_dia_026_03-net TBPM APC 2 26 dia 3 close-packed 15.72395 9.09213 14.20949 0.447129 2088.13 4670.09 0.411175 0.919589 0.121325 0.271342 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.734591 33.683727 133.183115 183.333514 126.449 149.65 TBPM_with_APC_dia_026 TBPM APC 2 26 dia 1 none 22.36673 18.74490 21.70587 0.149043 1058.16 7099.69 0.773475 5.18961 0.10475 0.702817 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.952836 11.062476 64.331003 112.977130 62.3782 101.915 TBPM_with_APC_dia_027_02-net_max-sym TBPM APC 2 27 dia 2 max-symmetry 13.18557 10.24161 13.18557 0.270078 1857.33 6877.03 0.598975 2.21779 0.17375 0.643334 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 3.057357 17.035371 100.277718 165.200890 97.2204 148.166 TBPM_with_APC_dia_027_02-net TBPM APC 2 27 dia 2 close-packed 22.22259 17.58768 22.22259 0.270078 1208.98 4476.42 0.6567 2.43152 0.10555 0.390814 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 3.029738 15.945503 80.035015 129.387130 77.0053 113.442 TBPM_with_APC_dia_027_03-net_max-sym TBPM APC 2 27 dia 3 max-symmetry 11.72510 10.04915 11.72510 0.405116 2628.77 6488.92 0.4053 1.00045 0.14085 0.347678 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 6.133732 34.096360 152.465547 203.897091 146.332 169.801 TBPM_with_APC_dia_027_03-net TBPM APC 2 27 dia 3 close-packed 18.02247 14.54704 17.74183 0.405116 1468.51 3624.91 0.51065 1.2605 0.1137 0.28066 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 4.652329 23.183429 98.950611 147.882135 94.2983 124.699 TBPM_with_APC_dia_027_04-net_max-sym TBPM APC 2 27 dia 4 max-symmetry 11.25341 9.10446 11.25339 0.540155 2347.75 4346.44 0.25795 0.477548 0.0821 0.151993 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 9.043814 45.966037 149.382752 185.146384 140.339 139.18 TBPM_with_APC_dia_027_04-net TBPM APC 2 27 dia 4 close-packed 12.71895 9.65660 12.54532 0.540155 1736.59 3214.98 0.368425 0.682073 0.1125 0.208274 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 6.692148 32.202185 121.110458 165.300987 114.418 133.099 TBPM_with_APC_dia_027_05-net_max-sym TBPM APC 2 27 dia 5 max-symmetry 10.14890 9.71947 10.14890 0.675194 1807.37 2676.82 0.201175 0.297951 0.065475 0.0969722 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 12.564630 57.578096 149.886167 176.905457 137.322 119.327 TBPM_with_APC_dia_027_05-net TBPM APC 2 27 dia 5 close-packed 10.31831 7.63360 10.10030 0.675194 1958.75 2901.03 0.229925 0.340532 0.074675 0.110598 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 9.860506 47.923796 140.389581 169.124254 130.529 121.2 TBPM_with_APC_dia_027 TBPM APC 2 27 dia 1 none 26.07409 20.69024 25.98495 0.135039 933.609 6913.64 0.7985 5.91312 0.0949 0.702761 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 1.865534 10.484254 60.769851 106.912961 58.9043 96.4287 TBPM_with_APC_dia_028_02-net_max-sym TBPM APC 2 28 dia 2 max-symmetry 13.72517 11.45411 13.17873 0.212567 1529.19 7193.93 0.675575 3.17818 0.15645 0.736005 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 2.414030 13.550962 82.593377 144.105185 80.1793 130.554 TBPM_with_APC_dia_028_02-net TBPM APC 2 28 dia 2 close-packed 25.34545 20.26107 25.33162 0.212567 989.707 4655.99 0.731475 3.44116 0.092025 0.432923 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 2.695565 14.466812 74.670198 122.506763 71.9746 108.04 TBPM_with_APC_dia_028_03-net_max-sym TBPM APC 2 28 dia 3 max-symmetry 11.83819 11.00228 11.74684 0.31885 2292.43 7189.67 0.51475 1.6144 0.1776 0.557002 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 4.188834 23.641765 126.735936 188.063707 122.547 164.422 TBPM_with_APC_dia_028_03-net TBPM APC 2 28 dia 3 close-packed 19.83376 16.48165 19.71723 0.31885 1214.54 3809.12 0.6222 1.95139 0.105875 0.332053 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 4.440076 22.032475 93.925818 143.095609 89.4857 121.063 TBPM_with_APC_dia_028_04-net_max-sym TBPM APC 2 28 dia 4 max-symmetry 12.51332 10.01838 12.46030 0.425133 2711.19 6377.27 0.353475 0.831445 0.11035 0.259566 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 8.107316 40.212959 157.212224 206.918762 149.105 166.706 TBPM_with_APC_dia_028_04-net TBPM APC 2 28 dia 4 close-packed 14.81582 12.75286 14.81582 0.425133 1439.04 3384.91 0.5169 1.21585 0.1165 0.274032 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 6.453187 30.548951 114.413112 164.225737 107.96 133.677 TBPM_with_APC_dia_028_05-net_max-sym TBPM APC 2 28 dia 5 max-symmetry 11.06865 10.56525 11.06865 0.531416 1903.89 3582.67 0.28115 0.529058 0.0911 0.171429 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 7.028277 36.038101 129.875087 167.309431 122.847 131.271 TBPM_with_APC_dia_028_05-net TBPM APC 2 28 dia 5 close-packed 11.66572 10.25456 11.38109 0.531416 1663.26 3129.86 0.4139 0.778862 0.1268 0.238608 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 8.457277 39.923554 138.967358 185.454111 130.51 145.531 TBPM_with_APC_dia_028_06-net_max-sym TBPM APC 2 28 dia 6 max-symmetry 11.06077 9.97558 11.02730 0.6377 1664.76 2610.57 0.251575 0.394504 0.083925 0.131606 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 10.199984 48.352442 138.221034 168.474702 128.021 120.122 TBPM_with_APC_dia_028_06-net TBPM APC 2 28 dia 6 close-packed 11.38727 10.08431 10.71763 0.6377 1823.98 2860.24 0.308725 0.484123 0.0996 0.156186 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 11.545436 54.406903 160.460604 195.222170 148.915 140.815 TBPM_with_APC_dia_028_07-net TBPM APC 2 28 dia 7 close-packed 10.58629 10.08431 10.51535 0.743983 1572.33 2113.39 0.25595 0.344027 0.084275 0.113275 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 15.201414 66.315151 162.554988 189.510619 147.354 123.195 TBPM_with_APC_dia_028 TBPM APC 2 28 dia 1 none 29.55913 24.55607 29.47289 0.106283 764.503 7193.07 0.836925 7.87447 0.07895 0.742826 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 1.634253 9.160032 54.971886 98.498522 53.3376 89.3385 TBPM_with_APC_dia_029_02-net_max-sym TBPM APC 2 29 dia 2 max-symmetry 14.65265 10.90473 13.55655 0.256956 1799.95 7004.87 0.6095 2.372 0.165625 0.644565 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.804113 15.701375 95.449977 160.227447 92.6459 144.526 TBPM_with_APC_dia_029_02-net TBPM APC 2 29 dia 2 close-packed 22.30472 16.18441 21.19508 0.256956 1278.4 4975.17 0.653175 2.54197 0.107325 0.417678 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.976171 15.862410 80.750028 130.591941 77.7739 114.73 TBPM_with_APC_dia_029_03-net_max-sym TBPM APC 2 29 dia 3 max-symmetry 12.31019 9.60249 11.86272 0.385435 2377.67 6168.8 0.443175 1.14981 0.156525 0.4061 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.177671 28.789341 140.203236 197.344385 135.026 168.555 TBPM_with_APC_dia_029_03-net TBPM APC 2 29 dia 3 close-packed 17.80733 13.07983 17.80733 0.385435 1612.08 4182.49 0.4973 1.29023 0.116675 0.30271 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.652050 23.680511 103.347821 153.790630 98.6958 130.11 TBPM_with_APC_dia_029_04-net TBPM APC 2 29 dia 4 close-packed 14.23035 9.10716 14.19914 0.513913 1901.39 3699.84 0.34685 0.67492 0.113 0.219882 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.847980 34.331557 129.102990 172.853938 122.255 138.522 TBPM_with_APC_dia_029 TBPM APC 2 29 dia 1 none 26.90408 19.44676 24.26285 0.128478 908.556 7071.67 0.803725 6.25573 0.08925 0.69467 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.759433 10.007161 59.040683 105.101385 57.2812 95.0942 TBPM_with_APC_dia_030_02-net_max-sym TBPM APC 2 30 dia 2 max-symmetry 12.41377 9.64756 11.88239 0.331066 2139.67 6462.97 0.517125 1.562 0.172925 0.522328 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 3.796081 21.348714 121.712248 185.249247 117.916 163.901 TBPM_with_APC_dia_030_02-net TBPM APC 2 30 dia 2 close-packed 17.88629 14.06670 17.44881 0.331066 1505.24 4546.64 0.5734 1.73198 0.12515 0.378021 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 3.770618 19.837473 95.347721 147.948976 91.5771 128.112 TBPM_with_APC_dia_030_03-net TBPM APC 2 30 dia 3 close-packed 13.60200 9.51675 13.28501 0.496599 1843.87 3713 0.39135 0.78806 0.11915 0.239932 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 6.380075 31.604281 124.990104 172.386854 118.61 140.783 TBPM_with_APC_dia_030_04-net TBPM APC 2 30 dia 4 close-packed 10.42832 7.39954 9.88148 0.662132 2002.72 3024.65 0.222375 0.335847 0.071925 0.108626 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 10.706308 51.348260 144.734038 172.865331 134.028 121.517 TBPM_with_APC_dia_030 TBPM APC 2 30 dia 1 none 21.70416 17.07989 21.11516 0.165533 1115.15 6736.74 0.7567 4.57129 0.112775 0.681284 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 2.061869 11.709429 67.475945 117.368793 65.4141 105.659 TBPM_with_APC_dia_031_02-net_max-sym TBPM APC 2 31 dia 2 max-symmetry 13.07738 10.14113 12.18626 0.310422 2041.44 6576.34 0.54355 1.751 0.17015 0.548124 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 3.580615 19.998620 113.115320 176.509553 109.535 156.511 TBPM_with_APC_dia_031_02-net TBPM APC 2 31 dia 2 close-packed 19.96770 15.19240 19.96770 0.310422 1394.31 4491.65 0.5971 1.92351 0.11595 0.373523 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 3.346231 17.453017 85.336483 135.493863 81.9903 118.041 TBPM_with_APC_dia_031 TBPM APC 2 31 dia 1 none 23.47418 18.10580 22.48839 0.155211 1084.76 6988.95 0.767025 4.94181 0.1053 0.67843 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 2.001833 11.301946 64.802742 113.046130 62.8009 101.744 TBPM_with_APC_dia_032 TBPM APC 2 32 dia 1 none 19.11876 13.74561 18.49151 0.215962 1427.22 6608.67 0.686375 3.17822 0.13305 0.616081 NS(=O)(=O)OC[C@]12OC[C@H]3[C@@H](C1OC(O2)(C)C)OC(O3)(C)C 2.470697 13.745793 77.485830 131.674218 75.0151 117.928 TBPM_with_APC_dia_033_02-net TBPM APC 2 33 dia 2 close-packed 13.80440 8.38019 13.71744 0.407412 2139.01 5250.24 0.442875 1.08705 0.147625 0.362349 OC[C@]12OC[C@H]3[C@@H](C1OC(O2)(C)C)OC(O3)(C)C 5.459842 29.190022 133.441164 186.932683 127.981 157.743 TBPM_with_APC_dia_033 TBPM APC 2 33 dia 1 none 18.36825 13.43911 18.05061 0.203706 1396.22 6854.12 0.6974 3.42356 0.1381 0.677938 OC[C@]12OC[C@H]3[C@@H](C1OC(O2)(C)C)OC(O3)(C)C 2.430081 13.807039 77.737965 132.873228 75.3079 119.066 TBPM_with_APC_dia_034_02-net TBPM APC 2 34 dia 2 close-packed 19.40429 16.03628 19.34260 0.292751 1371.68 4685.48 0.6129 2.09359 0.119175 0.407087 CC1(C)O[C@@H]2[C@@H](O1)O[C@@H](C2OCc1ccccc1)C1COC(O1)(C)C 3.286488 17.324135 83.541130 131.894773 80.2546 114.571 TBPM_with_APC_dia_034 TBPM APC 2 34 dia 1 none 22.39579 18.86820 22.34716 0.146376 1080.6 7382.41 0.770275 5.26232 0.110325 0.753712 CC1(C)O[C@@H]2[C@@H](O1)O[C@@H](C2OCc1ccccc1)C1COC(O1)(C)C 1.984884 11.056706 64.918436 112.945804 62.9336 101.889 TBPM_with_APC_dia_035_02-net_max-sym TBPM APC 2 35 dia 2 max-symmetry 18.03434 13.44810 18.03434 0.177729 1273.9 7167.65 0.730125 4.10809 0.12505 0.703601 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 2.002875 11.271698 67.065725 118.643584 65.0628 107.372 TBPM_with_APC_dia_035_02-net TBPM APC 2 35 dia 2 close-packed 30.78747 24.10032 30.71945 0.177729 874.316 4919.39 0.7659 4.30938 0.0751 0.422554 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 1.971212 10.946000 60.248271 102.367530 58.2771 91.4215 TBPM_with_APC_dia_035_03-net_max-sym TBPM APC 2 35 dia 3 max-symmetry 14.84589 11.96066 13.64261 0.266593 1909.63 7163.09 0.599725 2.24959 0.1777 0.66656 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 2.785807 15.977001 94.260642 156.421016 91.4748 140.444 TBPM_with_APC_dia_035_03-net TBPM APC 2 35 dia 3 close-packed 24.43557 19.97780 24.43557 0.266593 1108.95 4159.71 0.66345 2.48863 0.086675 0.325121 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 2.642470 14.249099 70.801685 114.491646 68.1592 100.243 TBPM_with_APC_dia_035_04-net_max-sym TBPM APC 2 35 dia 4 max-symmetry 14.45762 10.54984 14.42078 0.355457 2485.24 6991.69 0.466575 1.31261 0.139825 0.393367 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 4.745352 26.896895 125.038913 181.346798 120.294 154.45 TBPM_with_APC_dia_035_04-net TBPM APC 2 35 dia 4 close-packed 19.08708 16.06054 19.08708 0.355457 1345.47 3785.18 0.561525 1.57973 0.096025 0.270145 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 3.311553 17.653297 81.687442 126.951927 78.3759 109.299 TBPM_with_APC_dia_035_05-net_max-sym TBPM APC 2 35 dia 5 max-symmetry 12.54204 11.04841 12.54204 0.444321 2375.19 5345.65 0.3646 0.820577 0.100825 0.226919 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 6.789188 35.309577 130.164194 176.450649 123.375 141.141 TBPM_with_APC_dia_035_05-net TBPM APC 2 35 dia 5 close-packed 16.12389 12.22667 15.75775 0.444321 1582.7 3562.07 0.46285 1.0417 0.109325 0.246049 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 4.004058 21.180846 93.702175 140.847481 89.6981 119.667 TBPM_with_APC_dia_035_06-net_max-sym TBPM APC 2 35 dia 6 max-symmetry 11.82287 10.85256 11.80878 0.533186 2040.69 3827.35 0.3096 0.580661 0.0873 0.163733 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 7.805478 38.855942 131.732552 171.436728 123.927 132.581 TBPM_with_APC_dia_035_06-net TBPM APC 2 35 dia 6 close-packed 15.15690 12.11791 14.43536 0.533186 1798.96 3373.98 0.363875 0.682455 0.1041 0.195242 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 4.886183 26.243999 109.627479 153.364252 104.741 127.12 TBPM_with_APC_dia_035_07-net_max-sym TBPM APC 2 35 dia 7 max-symmetry 11.87800 10.59856 11.87800 0.62205 1769.08 2843.95 0.27605 0.443775 0.080525 0.129451 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 7.712494 37.492057 125.324016 161.966540 117.612 124.474 TBPM_with_APC_dia_035_07-net TBPM APC 2 35 dia 7 close-packed 12.91659 12.06935 12.91659 0.62205 1685.58 2709.72 0.288025 0.463025 0.0818 0.131501 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 5.637490 29.418082 109.595921 146.081436 103.958 116.663 TBPM_with_APC_dia_035 TBPM APC 2 35 dia 1 none 35.21929 28.83315 35.21929 0.0888643 637.882 7178.16 0.865325 9.7376 0.062475 0.703038 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 1.448487 8.155209 49.132442 88.626990 47.684 80.4718 TBPM_with_APC_dia_036_02-net_max-sym TBPM APC 2 36 dia 2 max-symmetry 14.22629 10.96732 13.61428 0.2984 1917.94 6427.43 0.57695 1.93348 0.17135 0.57423 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.304423 18.557645 109.883659 176.637819 106.579 158.08 TBPM_with_APC_dia_036_02-net TBPM APC 2 36 dia 2 close-packed 20.25307 15.26058 19.59686 0.2984 1468.5 4921.26 0.610675 2.0465 0.11965 0.400972 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.932194 20.147462 94.623575 147.700008 90.6914 127.553 TBPM_with_APC_dia_036_03-net_max-sym TBPM APC 2 36 dia 3 max-symmetry 11.73127 10.09112 11.73117 0.447599 2452.05 5478.22 0.4009 0.895667 0.14205 0.31736 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.925362 37.862232 160.553181 210.303556 153.628 172.441 TBPM_with_APC_dia_036_03-net TBPM APC 2 36 dia 3 close-packed 14.90103 10.79901 14.17674 0.447599 1940.99 4336.46 0.430275 0.961295 0.122925 0.274632 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.797042 33.372631 129.165790 179.658961 122.369 146.286 TBPM_with_APC_dia_036 TBPM APC 2 36 dia 1 none 23.82623 18.96744 23.78350 0.1492 968.786 6493.21 0.78605 5.26844 0.09925 0.665216 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.936963 10.897554 63.677801 111.671324 61.7408 100.774 TBPM_with_APC_dia_037_02-net_max-sym TBPM APC 2 37 dia 2 max-symmetry 13.96664 11.92754 13.96664 0.21032 1521.93 7236.26 0.676875 3.21831 0.156 0.741726 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 2.359525 13.233024 81.074137 142.033348 78.7146 128.8 TBPM_with_APC_dia_037_02-net TBPM APC 2 37 dia 2 close-packed 25.23248 20.16661 24.89280 0.21032 989.745 4705.9 0.7304 3.4728 0.091025 0.432792 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 2.748243 14.547705 73.883160 121.229010 71.1349 106.681 TBPM_with_APC_dia_037_03-net_max-sym TBPM APC 2 37 dia 3 max-symmetry 12.12310 11.28984 12.11116 0.31548 2276.79 7216.9 0.516825 1.63822 0.17405 0.551698 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 4.063929 22.984162 124.186460 185.634286 120.123 162.65 TBPM_with_APC_dia_037_03-net TBPM APC 2 37 dia 3 close-packed 20.02655 16.47859 20.02655 0.31548 1215.14 3851.72 0.6251 1.98142 0.10395 0.329497 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 4.605108 22.104624 92.532490 141.090823 87.9274 118.986 TBPM_with_APC_dia_037_04-net_max-sym TBPM APC 2 37 dia 4 max-symmetry 12.55587 9.93452 12.22318 0.420641 2497.02 5936.23 0.3749 0.89126 0.120125 0.285576 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 7.043934 38.021592 153.233980 202.297044 146.19 164.275 TBPM_with_APC_dia_037_04-net TBPM APC 2 37 dia 4 close-packed 15.25077 12.42299 14.88106 0.420641 1445.35 3436.07 0.519175 1.23425 0.11365 0.270183 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 6.712534 30.388226 112.154712 161.529700 105.442 131.141 TBPM_with_APC_dia_037_05-net_max-sym TBPM APC 2 37 dia 5 max-symmetry 11.10063 10.35173 11.10063 0.525801 2057.86 3913.77 0.301125 0.572698 0.09955 0.18933 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 8.298690 42.974045 149.736400 189.476185 141.438 146.502 TBPM_with_APC_dia_037_05-net TBPM APC 2 37 dia 5 close-packed 12.92915 10.40141 12.52348 0.525801 1672.2 3180.28 0.41575 0.790699 0.126675 0.240918 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 8.873727 39.753436 135.731731 181.869787 126.858 142.116 TBPM_with_APC_dia_037_06-net_max-sym TBPM APC 2 37 dia 6 max-symmetry 11.15879 9.91961 11.15879 0.630961 1756.32 2783.57 0.2665 0.422372 0.0888 0.140738 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 11.630558 52.777686 145.774080 177.282626 134.144 124.505 TBPM_with_APC_dia_037_06-net TBPM APC 2 37 dia 6 close-packed 12.28486 10.40141 11.98812 0.630961 1818.6 2882.27 0.31105 0.492978 0.0988 0.156587 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 11.988336 53.566074 155.829828 190.308834 143.841 136.743 TBPM_with_APC_dia_037 TBPM APC 2 37 dia 1 none 29.28455 24.18808 29.09866 0.10516 760.926 7235.88 0.8383 7.97165 0.078525 0.746718 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 1.607589 9.040410 54.355180 97.664411 52.7476 88.624 TBPM_with_APC_dia_038_02-net_max-sym TBPM APC 2 38 dia 2 max-symmetry 12.60353 10.18071 12.60353 0.274256 1833.49 6685.32 0.6022 2.19576 0.1818 0.662883 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 3.051193 16.975150 101.483322 167.349722 98.4321 150.375 TBPM_with_APC_dia_038_02-net TBPM APC 2 38 dia 2 close-packed 23.11039 17.53032 23.11039 0.274256 1167.63 4257.45 0.665675 2.4272 0.102725 0.374558 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 2.949056 15.784011 81.104246 130.930235 78.1552 115.146 TBPM_with_APC_dia_038_03-net_max-sym TBPM APC 2 38 dia 3 max-symmetry 11.15941 10.41616 11.15941 0.411385 2651.53 6445.38 0.40265 0.978768 0.1382 0.335939 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 6.370640 35.216526 155.533223 207.301193 149.163 172.085 TBPM_with_APC_dia_038_03-net TBPM APC 2 38 dia 3 close-packed 18.43871 14.14986 18.37971 0.411385 1406.35 3418.59 0.5294 1.28687 0.11105 0.269942 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 4.474720 22.946457 100.396024 149.935587 95.9213 126.989 TBPM_with_APC_dia_038_04-net_max-sym TBPM APC 2 38 dia 4 max-symmetry 11.31827 9.21340 11.31827 0.548513 2185.93 3985.2 0.262025 0.477701 0.08605 0.156879 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 8.550954 43.550878 145.490471 180.726964 136.94 137.176 TBPM_with_APC_dia_038_04-net TBPM APC 2 38 dia 4 close-packed 13.34488 9.92242 13.14997 0.548513 1648.03 3004.55 0.395875 0.721724 0.11665 0.212666 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 6.434079 31.861228 122.404350 167.798659 115.97 135.937 TBPM_with_APC_dia_038_05-net_max-sym TBPM APC 2 38 dia 5 max-symmetry 10.23256 9.55516 10.23256 0.685641 1770.09 2581.66 0.208825 0.304569 0.069925 0.101985 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 12.850364 59.750968 149.454440 174.811868 136.604 115.061 TBPM_with_APC_dia_038_05-net TBPM APC 2 38 dia 5 close-packed 9.72932 7.44607 9.39155 0.685641 1871.43 2729.46 0.266325 0.388432 0.09535 0.139067 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 9.142089 46.200375 145.674330 176.434884 136.532 130.235 TBPM_with_APC_dia_038_06-net_max-sym TBPM APC 2 38 dia 6 max-symmetry 10.55724 9.04937 10.54081 0.822769 1622.25 1971.69 0.18725 0.227585 0.0608 0.0738968 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 21.262160 80.114905 155.869976 174.727071 134.608 94.6122 TBPM_with_APC_dia_038_06-net TBPM APC 2 38 dia 6 close-packed 8.43027 7.32367 8.01335 0.822769 1636.05 1988.47 0.164325 0.199722 0.05385 0.0654497 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 12.079426 57.642718 135.839723 155.154650 123.76 97.5119 TBPM_with_APC_dia_038 TBPM APC 2 38 dia 1 none 26.42344 21.25928 25.88250 0.137128 916.197 6681.31 0.7989 5.82593 0.09275 0.676374 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 1.879012 10.533299 61.197893 107.715916 59.3189 97.1826 TBPM_with_APC_dia_039_02-net_max-sym TBPM APC 2 39 dia 2 max-symmetry 12.22531 8.72951 12.22529 0.415332 2270.81 5467.47 0.341 0.82103 0.104925 0.252629 CCCCCCCCCCCCCC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 5.898554 30.373879 123.637102 167.268566 117.739 136.895 TBPM_with_APC_dia_039_02-net TBPM APC 2 39 dia 2 close-packed 12.63552 9.69731 12.63552 0.415332 2263.46 5449.76 0.340575 0.820007 0.104325 0.251185 CCCCCCCCCCCCCC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 6.224738 31.538975 125.175697 169.506002 118.951 137.967 TBPM_with_APC_dia_039 TBPM APC 2 39 dia 1 none 21.75413 14.06291 20.78524 0.207666 1715.95 8263.02 0.62465 3.00796 0.13665 0.658028 CCCCCCCCCCCCCC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 2.785093 15.109057 81.335752 132.850211 78.5507 117.741 TBPM_with_APC_dia_040 TBPM APC 2 40 dia 1 none 18.79863 12.76046 18.74530 0.226788 1764.56 7780.65 0.60805 2.68114 0.140375 0.61897 CCCCCCCCCCCCCC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)OS(=O)(=O)C)(C)C 2.878659 15.792403 85.669210 138.419397 82.7906 122.627 TBPM_with_APC_dia_041_02-net_max-sym TBPM APC 2 41 dia 2 max-symmetry 13.90540 10.94541 13.62512 0.230193 1643.08 7137.83 0.65025 2.82481 0.165275 0.717985 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.525903 14.113653 85.777422 147.898418 83.2515 133.785 TBPM_with_APC_dia_041_02-net TBPM APC 2 41 dia 2 close-packed 24.20485 19.41281 24.20485 0.230193 1072.57 4659.43 0.701425 3.04712 0.096275 0.418236 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.460748 13.349881 72.174865 119.860054 69.7141 106.51 TBPM_with_APC_dia_041_03-net_max-sym TBPM APC 2 41 dia 3 max-symmetry 12.38935 10.49246 12.18838 0.345289 2427.67 7030.84 0.47795 1.3842 0.150525 0.435939 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.613528 26.013352 132.760781 192.826169 128.147 166.813 TBPM_with_APC_dia_041_03-net TBPM APC 2 41 dia 3 close-packed 19.38045 15.72418 19.38045 0.345289 1313.44 3803.88 0.5766 1.6699 0.106075 0.307206 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.584614 18.762158 87.844397 136.394535 84.2598 117.632 TBPM_with_APC_dia_041_04-net_max-sym TBPM APC 2 41 dia 4 max-symmetry 12.02818 10.02732 11.89899 0.460386 2237.88 4860.89 0.342875 0.744756 0.105325 0.228776 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.182337 33.260310 140.206823 186.984979 134.024 153.725 TBPM_with_APC_dia_041_04-net TBPM APC 2 41 dia 4 close-packed 14.99827 11.42853 14.99827 0.460386 1559.33 3387.01 0.45405 0.986238 0.116975 0.25408 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.875479 24.905777 105.367949 153.689465 100.492 128.784 TBPM_with_APC_dia_041_05-net_max-sym TBPM APC 2 41 dia 5 max-symmetry 11.19855 10.17943 11.19855 0.575482 1775.4 3085.06 0.283575 0.492761 0.0909 0.157955 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.890920 40.418553 137.581142 172.710247 129.69 132.292 TBPM_with_APC_dia_041_05-net TBPM APC 2 41 dia 5 close-packed 11.07512 9.16664 10.64515 0.575482 1804.63 3135.86 0.3344 0.581078 0.11285 0.196096 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.508371 33.197924 127.227545 167.556674 120.719 134.359 TBPM_with_APC_dia_041_06-net_max-sym TBPM APC 2 41 dia 6 max-symmetry 10.78621 10.01922 10.78621 0.690579 1638.69 2372.92 0.258925 0.374939 0.083525 0.120949 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 12.762804 59.793904 154.647377 182.568854 141.885 122.775 TBPM_with_APC_dia_041_06-net TBPM APC 2 41 dia 6 close-packed 10.54107 8.59943 10.41349 0.690579 1753.35 2538.95 0.225475 0.326502 0.073075 0.105817 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.654324 43.302893 130.268606 157.881462 121.614 114.579 TBPM_with_APC_dia_041 TBPM APC 2 41 dia 1 none 28.12912 23.12836 27.92958 0.115096 819.431 7119.52 0.823875 7.15813 0.08455 0.734601 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.675123 9.440712 56.023117 99.837795 54.348 90.3971 TBPM_with_APC_dia_042_02-net_max-sym TBPM APC 2 42 dia 2 max-symmetry 16.29999 13.97430 16.19549 0.188103 1440.4 7657.49 0.69715 3.70621 0.142975 0.760089 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 2.152804 12.034512 72.236768 127.480493 70.084 115.446 TBPM_with_APC_dia_042_02-net TBPM APC 2 42 dia 2 close-packed 27.03418 21.90540 27.03418 0.188103 984.103 5231.73 0.737725 3.92192 0.087 0.462513 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 2.339749 12.638186 66.094652 110.747014 63.7549 98.1088 TBPM_with_APC_dia_042_03-net_max-sym TBPM APC 2 42 dia 3 max-symmetry 15.62704 14.23512 15.62704 0.282154 2004.33 7103.66 0.552175 1.957 0.160325 0.568217 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 3.346936 18.695101 103.391478 164.243430 100.045 145.548 TBPM_with_APC_dia_042_03-net TBPM APC 2 42 dia 3 close-packed 23.50820 17.52626 23.24908 0.282154 1241.66 4400.63 0.624925 2.21483 0.0992 0.35158 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 3.445833 17.852950 81.139491 127.584258 77.6937 109.731 TBPM_with_APC_dia_042_04-net_max-sym TBPM APC 2 42 dia 4 max-symmetry 15.25768 13.53360 15.24925 0.376206 2243.5 5963.5 0.4415 1.17356 0.134225 0.356786 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 5.643327 29.028311 125.969677 178.845957 120.326 149.818 TBPM_with_APC_dia_042_04-net TBPM APC 2 42 dia 4 close-packed 17.63069 13.45435 17.12038 0.376206 1496.09 3976.78 0.513525 1.36501 0.11035 0.293323 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 4.633125 23.430897 97.316815 145.048116 92.6837 121.617 TBPM_with_APC_dia_042_05-net TBPM APC 2 42 dia 5 close-packed 14.48015 10.55166 14.34892 0.470257 1753.32 3728.42 0.404825 0.860858 0.117625 0.250129 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 5.945664 29.808440 116.499219 163.381655 110.554 133.573 TBPM_with_APC_dia_042_06-net TBPM APC 2 42 dia 6 close-packed 12.71092 10.55166 12.55327 0.564309 1934.73 3428.5 0.298375 0.528744 0.092925 0.16467 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 7.795785 39.515187 134.743418 172.450427 126.948 132.935 TBPM_with_APC_dia_042 TBPM APC 2 42 dia 1 none 30.47556 25.57218 30.21317 0.0940515 717.089 7624.43 0.848425 9.02086 0.072175 0.767399 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 1.506407 8.404547 50.886075 91.724778 49.3797 83.3202 TBPM_with_APC_dia_043_02-net TBPM APC 2 43 dia 2 close-packed 16.01791 10.51042 16.01791 0.383305 1961.46 5117.24 0.47085 1.22839 0.135325 0.353048 CC1(C)O[C@@H]2C(O1)[C@H](O[C@@H]2OCc1ccccc1)C1COC(O1)(C)C 5.198563 26.665987 117.425124 170.092384 112.227 143.426 TBPM_with_APC_dia_043 TBPM APC 2 43 dia 1 none 20.04136 14.58329 20.04136 0.191653 1395.39 7280.85 0.698025 3.64214 0.131525 0.686268 CC1(C)O[C@@H]2C(O1)[C@H](O[C@@H]2OCc1ccccc1)C1COC(O1)(C)C 2.417739 13.394594 76.165766 129.380436 73.748 115.986 TBPM_with_APC_dia_044_02-net_max-sym TBPM APC 2 44 dia 2 max-symmetry 12.88806 9.30433 11.90780 0.350543 2242.58 6397.45 0.479125 1.36681 0.155575 0.443812 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.000040 22.388253 120.670337 179.876670 116.67 157.488 TBPM_with_APC_dia_044_02-net TBPM APC 2 44 dia 2 close-packed 18.95262 12.77215 18.10040 0.350543 1662.58 4742.88 0.520425 1.48463 0.114875 0.327706 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.585132 22.185603 95.311826 144.707148 90.7267 122.522 TBPM_with_APC_dia_044_03-net_max-sym TBPM APC 2 44 dia 3 max-symmetry 9.15917 6.62142 8.38706 0.525814 2600.64 4945.93 0.25465 0.484296 0.0712 0.135409 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.744845 45.227505 150.480388 185.801404 141.736 140.574 TBPM_with_APC_dia_044_03-net TBPM APC 2 44 dia 3 close-packed 12.89584 9.02096 12.89584 0.525814 2032.3 3865.05 0.316975 0.602827 0.091875 0.174729 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.955899 36.241748 124.609948 164.748358 116.654 128.507 TBPM_with_APC_dia_044_04-net_max-sym TBPM APC 2 44 dia 4 max-symmetry 7.59998 5.38222 7.48097 0.701086 2000.76 2853.81 0.126325 0.180185 0.0198 0.0282419 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 12.403539 53.365879 127.089899 148.832200 114.686 95.4663 TBPM_with_APC_dia_044 TBPM APC 2 44 dia 1 none 23.17081 17.69440 22.79346 0.175271 1188.04 6778.29 0.73365 4.18579 0.10925 0.623319 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.167206 12.023580 67.761683 115.979235 65.5945 103.956 TBPM_with_APC_dia_045_02-net_max-sym TBPM APC 2 45 dia 2 max-symmetry 13.68909 11.12015 13.68909 0.232459 1643.41 7069.68 0.65185 2.80415 0.166875 0.717869 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.536549 14.253442 86.066427 148.491592 83.5299 134.238 TBPM_with_APC_dia_045_02-net TBPM APC 2 45 dia 2 close-packed 25.36079 19.14607 24.89402 0.232459 1062.02 4568.63 0.7067 3.04011 0.096125 0.413514 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.575384 13.940925 73.395889 121.048125 70.8205 107.107 TBPM_with_APC_dia_045_03-net_max-sym TBPM APC 2 45 dia 3 max-symmetry 11.95711 10.36773 11.59281 0.348688 2467.02 7075.16 0.47825 1.37157 0.1647 0.472342 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.649622 26.272227 133.834281 191.960526 129.185 165.688 TBPM_with_APC_dia_045_03-net TBPM APC 2 45 dia 3 close-packed 20.75580 15.60127 19.07059 0.348688 1300.23 3728.93 0.58425 1.67556 0.104025 0.298332 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.905401 20.023158 89.863891 138.164493 85.9585 118.141 TBPM_with_APC_dia_045_04-net_max-sym TBPM APC 2 45 dia 4 max-symmetry 11.72023 9.53427 11.72021 0.464918 2582.22 5554.15 0.323375 0.695553 0.101775 0.21891 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.848997 41.289602 155.088136 200.840756 147.239 159.551 TBPM_with_APC_dia_045_04-net TBPM APC 2 45 dia 4 close-packed 15.57067 11.62444 15.17084 0.464918 1535.74 3303.24 0.465725 1.00174 0.1137 0.244559 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.495079 27.161995 107.649068 155.629611 102.154 128.468 TBPM_with_APC_dia_045_05-net_max-sym TBPM APC 2 45 dia 5 max-symmetry 10.85539 9.75974 10.49973 0.581147 1983.28 3412.7 0.2595 0.446531 0.083925 0.144413 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.889068 50.561732 146.526873 179.695132 135.638 129.133 TBPM_with_APC_dia_045_05-net TBPM APC 2 45 dia 5 close-packed 12.21859 9.53051 12.21859 0.581147 1774.59 3053.59 0.35005 0.602343 0.11675 0.200896 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.247543 35.984615 129.425152 170.707188 122.178 134.723 TBPM_with_APC_dia_045_06-net_max-sym TBPM APC 2 45 dia 6 max-symmetry 10.75758 9.36588 10.64851 0.697377 1769.56 2537.45 0.23325 0.334468 0.0743 0.106542 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 18.110801 69.459146 155.560879 180.377701 137.45 110.919 TBPM_with_APC_dia_045_06-net TBPM APC 2 45 dia 6 close-packed 10.76487 8.68393 10.76487 0.697377 1816.17 2604.28 0.240025 0.344183 0.080975 0.116114 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.473583 49.768811 139.620916 167.900171 129.147 118.131 TBPM_with_APC_dia_045 TBPM APC 2 45 dia 1 none 28.37404 23.17260 28.30192 0.116229 823.995 7089.38 0.825125 7.0991 0.083375 0.717331 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.683215 9.441139 56.042192 100.199396 54.359 90.7583 TBPM_with_APC_dia_046_02-net_max-sym TBPM APC 2 46 dia 2 max-symmetry 12.93999 9.61753 12.82960 0.327019 2100.9 6424.39 0.52085 1.59272 0.161975 0.495307 O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.857447 21.606329 121.518371 184.890366 117.661 163.284 TBPM_with_APC_dia_046_02-net TBPM APC 2 46 dia 2 close-packed 15.86731 10.97465 15.86731 0.327019 1997.66 6108.7 0.5288 1.61703 0.146275 0.447298 O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.335741 23.448339 117.808383 177.189080 113.473 153.741 TBPM_with_APC_dia_046 TBPM APC 2 46 dia 1 none 22.06489 17.29510 22.06489 0.16351 1120.54 6853.07 0.754275 4.61303 0.11015 0.67366 O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.065497 11.694165 67.323876 117.476647 65.2584 105.782 TBPM_with_APC_dia_048 TBPM APC 2 48 dia 1 none 18.58560 12.89922 16.96339 0.22173 1487.56 6708.87 0.670975 3.02609 0.14065 0.634329 OCC1O[C@@H]2OC(OC2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.651598 14.810533 82.150338 138.192435 79.4987 123.382 TBPM_with_APC_dia_049_02-net_max-sym TBPM APC 2 49 dia 2 max-symmetry 11.92179 10.06576 11.84549 0.310691 2172.86 6993.64 0.527075 1.69646 0.18125 0.583377 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 3.457545 19.347858 112.093862 174.830006 108.636 155.482 TBPM_with_APC_dia_049_02-net TBPM APC 2 49 dia 2 close-packed 20.22535 15.11783 20.04230 0.310691 1392.71 4482.64 0.596 1.91831 0.106425 0.342543 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 3.062408 16.229129 81.572425 130.797198 78.51 114.568 TBPM_with_APC_dia_049_03-net_max-sym TBPM APC 2 49 dia 3 max-symmetry 11.02470 9.94550 10.79864 0.466036 2645.33 5676.23 0.310675 0.666633 0.09755 0.209318 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 7.166893 39.030407 152.342720 194.395163 145.176 155.365 TBPM_with_APC_dia_049_03-net TBPM APC 2 49 dia 3 close-packed 15.41808 11.42314 15.05185 0.466036 1661.12 3564.35 0.43275 0.928576 0.106475 0.228469 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 4.596327 22.939485 98.788180 146.104109 94.1919 123.165 TBPM_with_APC_dia_049_04-net_max-sym TBPM APC 2 49 dia 4 max-symmetry 10.95317 9.52021 10.95317 0.621382 1909.72 3073.35 0.20435 0.328864 0.06485 0.104364 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 9.779799 48.473467 142.491242 171.012987 132.711 122.54 TBPM_with_APC_dia_049_04-net TBPM APC 2 49 dia 4 close-packed 11.00092 7.22861 11.00092 0.621382 1911.56 3076.31 0.2712 0.436447 0.089025 0.143269 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 6.865799 32.608574 118.913833 154.700665 112.048 122.092 TBPM_with_APC_dia_049_05-net TBPM APC 2 49 dia 5 close-packed 8.12875 5.71487 7.85722 0.776727 1761.04 2267.26 0.132325 0.170362 0.0269 0.0346325 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 10.692412 45.717499 113.298297 133.781705 102.606 88.0642 TBPM_with_APC_dia_049 TBPM APC 2 49 dia 1 none 23.72091 18.95726 23.50302 0.155345 1090.18 7017.76 0.7629 4.91099 0.106 0.68235 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 1.986271 11.183531 63.858321 111.197301 61.872 100.014 TBPM_with_APC_dia_050_02-net_max-sym TBPM APC 2 50 dia 2 max-symmetry 14.55995 10.96514 13.64181 0.303472 1995.05 6574.07 0.5543 1.82653 0.164725 0.542801 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.504333 19.593577 111.200436 174.630596 107.696 155.037 TBPM_with_APC_dia_050_02-net TBPM APC 2 50 dia 2 close-packed 16.51700 13.01415 16.45430 0.303472 1783.39 5876.63 0.571825 1.88428 0.14085 0.464128 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.928304 21.069576 104.013347 160.371806 100.085 139.302 TBPM_with_APC_dia_050_03-net TBPM APC 2 50 dia 3 close-packed 13.29963 9.25508 13.28151 0.455208 2329.56 5117.56 0.378525 0.831543 0.1284 0.282069 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.846907 36.332635 148.041838 196.000800 141.195 159.668 TBPM_with_APC_dia_050 TBPM APC 2 50 dia 1 none 21.81051 17.67996 21.72975 0.151736 1065.34 7021.01 0.770725 5.07938 0.10755 0.708797 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.968014 11.058176 64.287266 112.855955 62.3193 101.798 TBPM_with_APC_dia_051_02-net TBPM APC 2 51 dia 2 close-packed 12.96291 9.25702 11.67457 0.385618 2233.08 5790.9 0.462025 1.19814 0.156775 0.406555 O=C1O[C@@H](C2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.486699 28.978235 136.098607 192.522530 130.612 163.544 TBPM_with_APC_dia_051 TBPM APC 2 51 dia 1 none 19.42581 14.16775 19.42581 0.192809 1344.13 6971.3 0.712225 3.69394 0.1295 0.671649 O=C1O[C@@H](C2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.439788 13.605851 75.475166 128.796396 73.0354 115.191 TBPM_with_APC_dia_052_02-net TBPM APC 2 52 dia 2 close-packed 19.04535 14.02929 19.03360 0.326893 1431.39 4378.76 0.580025 1.77436 0.119375 0.36518 CCOC(O[C@@H]1[C@@H]2OC(OC2C([C@H]2C1OC(O2)(C)C)O)(C)C)C 3.201648 16.989502 82.670691 130.329299 79.469 113.34 TBPM_with_APC_dia_052_03-net TBPM APC 2 52 dia 3 close-packed 16.70982 11.72326 16.70982 0.49034 1589.19 3241 0.42635 0.869499 0.1081 0.220459 CCOC(O[C@@H]1[C@@H]2OC(OC2C([C@H]2C1OC(O2)(C)C)O)(C)C)C 4.107600 21.160411 93.503676 138.055025 89.3961 116.895 TBPM_with_APC_dia_052 TBPM APC 2 52 dia 1 none 21.41459 17.43363 21.11857 0.163447 1181.56 7229 0.74385 4.55103 0.11865 0.725925 CCOC(O[C@@H]1[C@@H]2OC(OC2C([C@H]2C1OC(O2)(C)C)O)(C)C)C 2.100134 11.663697 66.143143 113.650788 64.043 101.987 TBPM_with_APC_dia_054_02-net_max-sym TBPM APC 2 54 dia 2 max-symmetry 13.71985 9.42122 13.33073 0.282542 1997.54 7069.9 0.576025 2.03872 0.1766 0.62504 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.083294 17.276545 102.230194 166.155874 99.1469 148.879 TBPM_with_APC_dia_054_02-net TBPM APC 2 54 dia 2 close-packed 20.83361 15.38362 19.76920 0.282542 1368.92 4845 0.62405 2.2087 0.113375 0.401268 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.998848 16.097181 81.875730 131.225888 78.8769 115.129 TBPM_with_APC_dia_054_03-net_max-sym TBPM APC 2 54 dia 3 max-symmetry 10.58080 8.93976 10.24376 0.423813 2544.83 6004.61 0.3766 0.888599 0.13295 0.3137 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.591653 33.686270 142.926285 192.491645 136.335 158.805 TBPM_with_APC_dia_054_03-net TBPM APC 2 54 dia 3 close-packed 14.87270 10.84507 14.06386 0.423813 1715.35 4047.42 0.458975 1.08297 0.1207 0.284795 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.486993 23.226609 103.057193 152.370857 98.5702 129.144 TBPM_with_APC_dia_054_04-net_max-sym TBPM APC 2 54 dia 4 max-symmetry 10.18572 7.80559 9.59367 0.565084 2224.17 3936 0.2423 0.428786 0.0754 0.133431 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.463800 38.571714 136.450577 171.635554 128.987 133.064 TBPM_with_APC_dia_054_04-net TBPM APC 2 54 dia 4 close-packed 11.79223 7.89637 11.63311 0.565084 2027.19 3587.4 0.301725 0.533947 0.102025 0.180548 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.516202 33.674440 129.122080 167.933500 122.606 134.259 TBPM_with_APC_dia_054_05-net_max-sym TBPM APC 2 54 dia 5 max-symmetry 9.12636 7.92923 9.08507 0.706355 1779.91 2519.85 0.1809 0.256103 0.05525 0.0782184 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.603327 42.236437 122.285571 146.541894 113.682 104.305 TBPM_with_APC_dia_054_05-net TBPM APC 2 54 dia 5 close-packed 9.20956 7.89637 8.93951 0.706355 1786.88 2529.72 0.1811 0.256387 0.05515 0.0780769 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.587972 42.340663 122.709438 147.314096 114.121 104.973 TBPM_with_APC_dia_054 TBPM APC 2 54 dia 1 none 24.72782 19.56397 24.72782 0.141271 1002.58 7096.82 0.78725 5.57262 0.099325 0.703081 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.881441 10.522856 61.297293 107.641401 59.4159 97.1185 TBPM_with_APC_dia_055_02-net_max-sym TBPM APC 2 55 dia 2 max-symmetry 13.89747 10.78224 13.67134 0.262812 1834.31 6979.55 0.6018 2.28985 0.170775 0.6498 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.821926 15.788033 94.737931 158.307805 91.916 142.52 TBPM_with_APC_dia_055_02-net TBPM APC 2 55 dia 2 close-packed 21.44344 16.35479 21.44344 0.262812 1328.82 5056.16 0.63605 2.42017 0.109425 0.416363 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.012871 15.761327 79.143347 127.560990 76.1305 111.8 TBPM_with_APC_dia_055_03-net_max-sym TBPM APC 2 55 dia 3 max-symmetry 11.41415 9.47223 11.41407 0.394218 2319.55 5883.94 0.429525 1.08956 0.1495 0.379232 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.008295 27.658272 134.358207 189.063017 129.35 161.405 TBPM_with_APC_dia_055_03-net TBPM APC 2 55 dia 3 close-packed 15.98892 12.51085 15.98892 0.394218 1719.55 4361.92 0.4677 1.1864 0.118 0.299327 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.627308 23.463700 101.216944 150.297148 96.5896 126.833 TBPM_with_APC_dia_055_04-net TBPM APC 2 55 dia 4 close-packed 11.29131 7.93252 10.05830 0.525624 2087.83 3972.09 0.3052 0.580644 0.105225 0.200191 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.705218 33.890252 128.820645 169.187997 122.115 135.298 TBPM_with_APC_dia_055 TBPM APC 2 55 dia 1 none 26.05439 21.38285 26.05439 0.131406 926.868 7053.47 0.80105 6.096 0.0916 0.697077 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.779019 10.003155 58.991341 104.399004 57.2123 94.3958 TBPM_with_APC_dia_056_02-net_max-sym TBPM APC 2 56 dia 2 max-symmetry 14.35565 11.34225 13.36321 0.218681 1549.52 7085.76 0.669075 3.05959 0.1571 0.718397 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.391933 13.382406 82.497337 144.291885 80.1054 130.909 TBPM_with_APC_dia_056_02-net TBPM APC 2 56 dia 2 close-packed 25.43352 20.20064 25.35492 0.218681 1005.65 4598.72 0.72445 3.31281 0.0912 0.417045 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.561185 13.860489 73.196509 120.546193 70.6353 106.686 TBPM_with_APC_dia_056_03-net_max-sym TBPM APC 2 56 dia 3 max-symmetry 12.56898 11.08578 12.56897 0.328022 2303.95 7023.77 0.503525 1.53504 0.16595 0.505912 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.239219 23.866042 126.941065 188.986223 122.702 165.12 TBPM_with_APC_dia_056_03-net TBPM APC 2 56 dia 3 close-packed 20.24795 17.35568 20.15110 0.328022 1234.83 3764.47 0.6097 1.85872 0.1036 0.315833 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.171791 21.053301 90.891059 139.107952 86.7193 118.055 TBPM_with_APC_dia_056_04-net_max-sym TBPM APC 2 56 dia 4 max-symmetry 12.59296 10.19126 12.20141 0.437362 2434.55 5566.44 0.3592 0.821287 0.113325 0.25911 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.227232 34.268286 147.669059 198.187049 141.442 163.919 TBPM_with_APC_dia_056_04-net TBPM APC 2 56 dia 4 close-packed 15.83940 13.10574 15.67645 0.437362 1463.88 3347.06 0.49865 1.14013 0.11445 0.261682 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.085396 29.333493 109.623028 157.797888 103.538 128.464 TBPM_with_APC_dia_056_05-net_max-sym TBPM APC 2 56 dia 5 max-symmetry 10.98808 10.47603 10.98808 0.546703 1957.76 3581.04 0.285525 0.522267 0.09465 0.173129 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.945204 36.254751 134.768048 173.916920 127.823 137.662 TBPM_with_APC_dia_056_05-net TBPM APC 2 56 dia 5 close-packed 12.53984 9.42246 12.36445 0.546703 1693.39 3097.46 0.389975 0.713322 0.12055 0.220504 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 8.071293 38.554738 131.942083 176.116623 123.871 137.562 TBPM_with_APC_dia_056_06-net_max-sym TBPM APC 2 56 dia 6 max-symmetry 11.13010 10.02402 11.13010 0.656044 1746.7 2662.48 0.252925 0.385531 0.084375 0.128612 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 10.261281 49.833558 142.509373 173.069596 132.248 123.236 TBPM_with_APC_dia_056_06-net TBPM APC 2 56 dia 6 close-packed 11.31171 9.02859 11.01703 0.656044 1868.95 2848.82 0.2818 0.429545 0.097275 0.148275 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 11.084427 53.438864 151.424713 182.348633 140.34 128.91 TBPM_with_APC_dia_056 TBPM APC 2 56 dia 1 none 29.16109 23.42150 29.07231 0.109341 775.433 7091.91 0.83285 7.61702 0.07875 0.720227 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.619310 9.120751 54.872313 98.525455 53.253 89.4047 TBPM_with_APC_dia_057_02-net TBPM APC 2 57 dia 2 close-packed 16.35364 10.99160 16.28205 0.451102 1880.69 4169.09 0.429175 0.951392 0.11455 0.253934 Cc1ccc(cc1)S(=O)(=O)OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 6.893567 33.125279 124.940175 173.096712 118.047 139.971 TBPM_with_APC_dia_057 TBPM APC 2 57 dia 1 none 19.47405 13.63309 19.05604 0.225551 1583.08 7018.72 0.6606 2.92883 0.14435 0.639988 Cc1ccc(cc1)S(=O)(=O)OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.794673 15.261541 85.190889 140.215396 82.3962 124.954 TBPM_with_APC_dia_058_02-net_max-sym TBPM APC 2 58 dia 2 max-symmetry 14.04203 11.47965 14.04148 0.222857 1613.08 7238.21 0.6604 2.96334 0.160625 0.720755 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 2.562718 14.230781 86.140294 148.578510 83.5776 134.348 TBPM_with_APC_dia_058_02-net TBPM APC 2 58 dia 2 close-packed 23.51670 19.48878 23.14631 0.222857 1119.99 5025.62 0.698675 3.13509 0.0974 0.437052 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 3.423158 17.394979 80.358464 128.584017 76.9353 111.189 TBPM_with_APC_dia_058_03-net_max-sym TBPM APC 2 58 dia 3 max-symmetry 12.19473 11.04113 12.08705 0.334285 2289.33 6848.43 0.496825 1.48623 0.168 0.502565 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 4.494623 24.930489 129.301353 190.630443 124.807 165.7 TBPM_with_APC_dia_058_03-net TBPM APC 2 58 dia 3 close-packed 18.29691 14.99654 18.29691 0.334285 1435.83 4295.24 0.5723 1.71201 0.112075 0.335268 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 5.854186 27.434806 105.091652 155.196093 99.2375 127.761 TBPM_with_APC_dia_058_04-net_max-sym TBPM APC 2 58 dia 4 max-symmetry 12.50399 10.54464 12.50399 0.445713 2363.89 5303.62 0.3683 0.826316 0.1242 0.278655 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 8.746484 41.758272 154.887000 201.687319 146.141 159.929 TBPM_with_APC_dia_058_04-net TBPM APC 2 58 dia 4 close-packed 13.79681 11.77724 13.71007 0.445713 1750.32 3927.01 0.4444 0.997054 0.1257 0.28202 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 8.395143 38.661408 133.463261 182.558949 125.068 143.898 TBPM_with_APC_dia_058_05-net_max-sym TBPM APC 2 58 dia 5 max-symmetry 11.69090 10.71191 11.69090 0.557141 2023.38 3631.72 0.293925 0.527559 0.0983 0.176436 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 8.816444 45.235399 148.863243 185.294450 140.047 140.059 TBPM_with_APC_dia_058_05-net TBPM APC 2 58 dia 5 close-packed 13.12149 11.48482 13.12149 0.557141 1991.26 3574.06 0.322025 0.577995 0.10235 0.183706 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 11.647502 54.512882 161.199995 198.273698 149.552 143.761 TBPM_with_APC_dia_058 TBPM APC 2 58 dia 1 none 28.25310 23.15786 28.25310 0.111428 807.887 7250.28 0.828975 7.43954 0.081925 0.735226 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 1.689153 9.448244 56.012149 100.171781 54.323 90.7235 TBPM_with_APC_dia_059_02-net_max-sym TBPM APC 2 59 dia 2 max-symmetry 13.19860 10.73044 13.19860 0.343353 2205.96 6424.75 0.50645 1.47501 0.171575 0.499704 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.256717 23.570398 126.733195 189.299002 122.476 165.729 TBPM_with_APC_dia_059_02-net TBPM APC 2 59 dia 2 close-packed 18.92347 13.43392 17.69476 0.343353 1536.95 4476.28 0.563975 1.64255 0.1187 0.345708 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.828712 23.455824 101.474824 154.117211 96.6461 130.661 TBPM_with_APC_dia_059_03-net_max-sym TBPM APC 2 59 dia 3 max-symmetry 11.92505 10.76258 11.92505 0.51503 2597.63 5043.64 0.307425 0.596907 0.097375 0.189067 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 11.022855 56.131400 175.795567 213.824518 164.773 157.693 TBPM_with_APC_dia_059_03-net TBPM APC 2 59 dia 3 close-packed 14.02665 9.28480 12.80436 0.51503 1933.45 3754.05 0.382575 0.742821 0.12 0.232996 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 8.673514 39.297626 135.781567 182.183227 127.108 142.886 TBPM_with_APC_dia_059_04-net TBPM APC 2 59 dia 4 close-packed 11.13657 6.86956 10.74584 0.686707 2115.57 3080.75 0.20905 0.304424 0.06755 0.098368 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 14.827564 63.975704 157.615547 184.760671 142.788 120.785 TBPM_with_APC_dia_059 TBPM APC 2 59 dia 1 none 23.02463 18.97130 22.15978 0.171677 1127.42 6567.14 0.750975 4.37436 0.1078 0.627924 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.220764 12.448364 69.619548 119.749528 67.3988 107.301 TBPM_with_APC_dia_060_02-net_max-sym TBPM APC 2 60 dia 2 max-symmetry 13.45737 11.17170 13.38008 0.220168 1572.56 7142.57 0.66885 3.03791 0.160075 0.72706 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.425743 13.529702 82.834683 144.099583 80.4089 130.57 TBPM_with_APC_dia_060_02-net TBPM APC 2 60 dia 2 close-packed 25.69648 19.86208 25.50021 0.220168 1024.04 4651.2 0.723625 3.2867 0.093675 0.425471 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.471856 13.473125 72.300141 119.558578 69.8283 106.085 TBPM_with_APC_dia_060_03-net_max-sym TBPM APC 2 60 dia 3 max-symmetry 12.14544 11.02000 12.14544 0.330251 2354.23 7128.59 0.503475 1.52452 0.167575 0.507417 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.213157 23.909160 127.680630 188.580690 123.467 164.672 TBPM_with_APC_dia_060_03-net TBPM APC 2 60 dia 3 close-packed 20.23394 16.53891 20.23394 0.330251 1256.59 3804.95 0.6078 1.84042 0.102575 0.310597 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.703066 19.316797 89.239199 138.023285 85.5361 118.706 TBPM_with_APC_dia_060_04-net_max-sym TBPM APC 2 60 dia 4 max-symmetry 12.03642 10.36752 11.34772 0.440335 2490.33 5655.54 0.35275 0.801095 0.10865 0.246744 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.936867 36.985947 151.455152 201.644665 144.518 164.659 TBPM_with_APC_dia_060_04-net TBPM APC 2 60 dia 4 close-packed 15.09285 13.06310 14.98000 0.440335 1493.54 3391.82 0.495325 1.12488 0.113275 0.257247 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.088997 26.050775 107.487503 156.796899 102.399 130.746 TBPM_with_APC_dia_060_05-net_max-sym TBPM APC 2 60 dia 5 max-symmetry 11.71467 10.73042 11.10655 0.550419 1874.37 3405.34 0.29825 0.54186 0.097975 0.178001 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 9.087938 45.296291 144.767455 181.187435 135.68 135.891 TBPM_with_APC_dia_060_05-net TBPM APC 2 60 dia 5 close-packed 11.54918 9.37057 10.93029 0.550419 1734.26 3150.81 0.386125 0.701511 0.1222 0.222013 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.617191 33.877852 129.747634 175.851818 123.13 141.974 TBPM_with_APC_dia_060_06-net_max-sym TBPM APC 2 60 dia 6 max-symmetry 11.06581 10.40746 11.06581 0.660503 1709.04 2587.48 0.276 0.417864 0.09245 0.139969 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 14.728275 65.030406 163.429651 192.718418 148.701 127.688 TBPM_with_APC_dia_060_06-net TBPM APC 2 60 dia 6 close-packed 10.93832 8.93338 9.97020 0.660503 1922.42 2910.54 0.274375 0.415403 0.091475 0.138493 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 9.092411 46.586348 150.183323 184.192034 141.091 137.606 TBPM_with_APC_dia_060_07-net TBPM APC 2 60 dia 7 close-packed 9.64560 8.93338 9.64560 0.770586 1660.11 2154.34 0.21155 0.274531 0.0711 0.0922674 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 10.852724 54.743951 147.322100 173.345554 136.469 118.602 TBPM_with_APC_dia_060 TBPM APC 2 60 dia 1 none 29.08588 24.02858 28.67963 0.110084 785.624 7136.6 0.834075 7.57673 0.080825 0.734214 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.640075 9.211224 55.041766 98.409316 53.4017 89.1981 TBPM_with_APC_dia_061_02-net_max-sym TBPM APC 2 61 dia 2 max-symmetry 12.34254 8.89228 12.34254 0.375778 2278.19 6062.58 0.481825 1.28221 0.173825 0.462573 NS(=O)(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 4.162718 23.458251 128.080372 189.071026 123.918 165.613 TBPM_with_APC_dia_061_02-net TBPM APC 2 61 dia 2 close-packed 16.38430 12.00703 14.91112 0.375778 1808.41 4812.45 0.51675 1.37515 0.127675 0.339761 NS(=O)(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 5.236105 25.662656 110.011351 163.695216 104.775 138.033 TBPM_with_APC_dia_061 TBPM APC 2 61 dia 1 none 22.08350 17.29602 22.01660 0.187889 1182.19 6291.98 0.73685 3.92173 0.1111 0.591306 NS(=O)(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 2.172860 12.115923 69.390077 119.447803 67.2172 107.332 TBPM_with_APC_dia_062_02-net TBPM APC 2 62 dia 2 close-packed 12.37437 7.47129 12.07562 0.579135 2129.54 3677.11 0.288625 0.498373 0.091675 0.158297 CC(=O)OCC1OC(OCC2OC3OC(OC3C3C2OC(O3)(C)C)(C)C)C(C(C1OC(=O)C)OC(=O)C)NC(=O)C 8.338985 40.933187 138.644241 176.918833 130.305 135.986 TBPM_with_APC_dia_062 TBPM APC 2 62 dia 1 none 20.58397 12.23354 19.43772 0.289567 1808.66 6246.09 0.576725 1.99168 0.1405 0.485207 CC(=O)OCC1OC(OCC2OC3OC(OC3C3C2OC(O3)(C)C)(C)C)C(C(C1OC(=O)C)OC(=O)C)NC(=O)C 3.174250 17.257298 92.855198 148.778294 89.6809 131.521 TBPM_with_APC_dia_063_02-net TBPM APC 2 63 dia 2 close-packed 13.24024 9.14822 12.86701 0.442177 2263.64 5119.31 0.402825 0.911004 0.129275 0.29236 O=C(C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)Nc1ccc(cc1)S(=O)(=O)N 6.942477 36.363531 142.041603 191.212963 135.099 154.849 TBPM_with_APC_dia_063 TBPM APC 2 63 dia 1 none 19.80491 13.04436 19.80491 0.221088 1540.6 6968.25 0.673375 3.04573 0.142625 0.645104 O=C(C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)Nc1ccc(cc1)S(=O)(=O)N 2.610206 14.501187 83.183231 139.126824 80.573 124.626 TBPM_with_APC_dia_064_02-net_max-sym TBPM APC 2 64 dia 2 max-symmetry 11.58451 8.64498 11.58445 0.425606 2363.12 5552.35 0.4084 0.959572 0.142075 0.333818 Sc1nnc(n1c1ccccc1)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 7.003530 35.831142 149.351030 201.615875 142.347 165.785 TBPM_with_APC_dia_064_02-net TBPM APC 2 64 dia 2 close-packed 17.31484 10.04560 17.31484 0.425606 1671.2 3926.62 0.480825 1.12974 0.12385 0.290997 Sc1nnc(n1c1ccccc1)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 4.905561 24.640841 103.420774 152.134550 98.5152 127.494 TBPM_with_APC_dia_064 TBPM APC 2 64 dia 1 none 19.11263 14.00843 18.97722 0.212803 1494.54 7023.12 0.6823 3.20625 0.136925 0.643435 Sc1nnc(n1c1ccccc1)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 3.053547 16.343857 84.633468 137.469625 81.5799 121.126 TBPM_with_APC_dia_065_02-net_max-sym TBPM APC 2 65 dia 2 max-symmetry 11.47926 9.39031 11.47926 0.450528 2390.23 5305.39 0.40005 0.887958 0.130675 0.290048 COc1ccccc1n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 8.200267 41.352808 157.235639 206.146346 149.035 164.794 TBPM_with_APC_dia_065_02-net TBPM APC 2 65 dia 2 close-packed 16.69815 11.05109 16.69815 0.450528 1607.4 3567.82 0.4744 1.05299 0.125475 0.278506 COc1ccccc1n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 5.239507 25.976472 107.156854 156.268219 101.917 130.292 TBPM_with_APC_dia_065 TBPM APC 2 65 dia 1 none 18.22101 15.60890 17.72556 0.225264 1531.97 6800.78 0.6684 2.96718 0.133325 0.591861 COc1ccccc1n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 3.366779 17.527276 87.154725 140.176059 83.7879 122.649 TBPM_with_APC_dia_066_02-net_max-sym TBPM APC 2 66 dia 2 max-symmetry 12.28411 10.18440 12.28411 0.389835 2214.56 5680.77 0.469575 1.20455 0.157525 0.404081 CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 4.989290 27.935491 139.548901 197.315453 134.56 169.38 TBPM_with_APC_dia_066_02-net TBPM APC 2 66 dia 2 close-packed 15.78245 11.39407 15.78245 0.389835 2098.3 5382.53 0.46715 1.19833 0.12375 0.317442 CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 6.812364 32.140474 126.549517 178.966415 119.737 146.826 TBPM_with_APC_dia_066 TBPM APC 2 66 dia 1 none 20.75721 16.38647 20.37433 0.194917 1287.55 6605.62 0.714275 3.6645 0.119225 0.611669 CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 2.351097 13.035695 73.890933 125.480149 71.5398 112.444 TBPM_with_APC_dia_067_02-net TBPM APC 2 67 dia 2 close-packed 17.80191 10.32533 17.61732 0.400478 1660.97 4147.46 0.504 1.2585 0.1288 0.321616 C=CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 4.366258 22.353494 98.770192 147.746452 94.4039 125.393 TBPM_with_APC_dia_067_03-net TBPM APC 2 67 dia 3 close-packed 14.63915 8.70540 14.63915 0.600717 1745.9 2906.35 0.334175 0.556294 0.10155 0.169048 C=CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 7.407179 33.063911 114.309906 154.244568 106.903 121.181 TBPM_with_APC_dia_067 TBPM APC 2 67 dia 1 none 20.06903 14.08403 20.06903 0.200239 1409.28 7038.01 0.695325 3.47248 0.132725 0.662833 C=CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 2.609935 14.108242 76.895848 127.993020 74.2859 113.885 TBPM_with_APC_dia_068_02-net TBPM APC 2 68 dia 2 close-packed 17.78722 9.65884 17.78722 0.412092 1695.13 4113.48 0.4898 1.18857 0.13155 0.319225 CC(Cn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 4.680528 23.657868 101.338102 150.163373 96.6576 126.506 TBPM_with_APC_dia_068_03-net TBPM APC 2 68 dia 3 close-packed 14.62502 8.66363 14.58632 0.618138 1766.26 2857.39 0.322325 0.521445 0.097975 0.1585 CC(Cn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 8.530201 36.333062 118.409110 157.192913 109.879 120.86 TBPM_with_APC_dia_068 TBPM APC 2 68 dia 1 none 19.75148 13.62948 19.75148 0.206046 1429.2 6936.32 0.68605 3.32959 0.13575 0.658833 CC(Cn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 2.590630 14.131298 77.911157 129.693962 75.3205 115.563 TBPM_with_APC_dia_069_02-net_max-sym TBPM APC 2 69 dia 2 max-symmetry 12.19945 10.02851 11.90218 0.41229 2221.68 5388.64 0.4488 1.08855 0.146575 0.355514 CCC(n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 6.098558 32.261772 143.472464 198.498050 137.374 166.236 TBPM_with_APC_dia_069_02-net TBPM APC 2 69 dia 2 close-packed 17.62945 13.87182 17.62243 0.41229 1581.53 3835.96 0.501725 1.21692 0.12075 0.292876 CCC(n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 4.693147 23.214024 99.092903 148.037860 94.3998 124.824 TBPM_with_APC_dia_069_03-net_max-sym TBPM APC 2 69 dia 3 max-symmetry 10.82455 10.33339 10.82455 0.618435 2327.82 3764.05 0.24495 0.39608 0.0741 0.119819 CCC(n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 16.398041 66.981639 162.930854 192.077129 146.533 125.095 TBPM_with_APC_dia_069 TBPM APC 2 69 dia 1 none 21.06118 16.40340 21.05511 0.206145 1358.32 6589.15 0.6959 3.37578 0.127525 0.618618 CCC(n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 2.562441 13.999892 76.263689 127.865152 73.7012 113.865 TBPM_with_APC_dia_070_02-net_max-sym TBPM APC 2 70 dia 2 max-symmetry 11.74145 10.19404 11.74145 0.417373 2236.14 5357.66 0.430025 1.03031 0.1409 0.337588 CCCCCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 5.785248 31.224521 138.935098 191.432946 133.15 160.208 TBPM_with_APC_dia_070_02-net TBPM APC 2 70 dia 2 close-packed 17.13619 9.91446 17.09920 0.417373 2010.15 4816.21 0.4349 1.04199 0.121775 0.291766 CCCCCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 7.573991 33.443286 118.979910 166.572911 111.406 133.13 TBPM_with_APC_dia_070 TBPM APC 2 70 dia 1 none 19.92832 16.14163 19.92832 0.208686 1462.14 7006.4 0.678825 3.25285 0.13425 0.64331 CCCCCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 2.698609 14.639464 78.184256 129.016102 75.4856 114.377 TBPM_with_APC_dia_071_02-net_max-sym TBPM APC 2 71 dia 2 max-symmetry 11.54815 9.22383 11.40643 0.442484 2394.33 5411.11 0.40675 0.919243 0.130375 0.294644 Sc1nnc(n1C1CC2CC1CC2)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 8.330564 42.266690 161.336934 211.535749 153.006 169.269 TBPM_with_APC_dia_071_02-net TBPM APC 2 71 dia 2 close-packed 13.67134 9.60587 13.56916 0.442484 2132.32 4818.99 0.417675 0.943933 0.1294 0.29244 Sc1nnc(n1C1CC2CC1CC2)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 8.463010 37.262616 138.252989 187.954190 129.79 150.692 TBPM_with_APC_dia_071 TBPM APC 2 71 dia 1 none 19.01060 15.12368 19.01060 0.221242 1500.79 6783.46 0.669725 3.02712 0.128675 0.581603 Sc1nnc(n1C1CC2CC1CC2)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 3.046447 16.321493 84.862528 138.180016 81.8161 121.859 TBPM_with_APC_dia_072_02-net_max-sym TBPM APC 2 72 dia 2 max-symmetry 13.39291 10.08750 11.99643 0.335581 2117.91 6311.18 0.510275 1.52057 0.155775 0.464195 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.198387 22.962674 121.120719 181.796510 116.922 158.834 TBPM_with_APC_dia_072_02-net TBPM APC 2 72 dia 2 close-packed 14.49304 10.92670 14.49304 0.335581 2138.8 6373.42 0.5128 1.5281 0.162475 0.484161 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.217743 23.352070 123.289907 184.322551 119.072 160.97 TBPM_with_APC_dia_072 TBPM APC 2 72 dia 1 none 21.75618 16.67124 21.72126 0.16779 1191.39 7100.45 0.746125 4.44677 0.121775 0.725757 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.105793 11.950609 68.344946 119.445648 66.2392 107.495 TBPM_with_APC_dia_073_02-net_max-sym TBPM APC 2 73 dia 2 max-symmetry 12.33899 8.87662 11.54596 0.362823 2164.36 5965.34 0.476475 1.31324 0.15635 0.430926 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 4.741948 26.083556 135.290012 195.617074 130.548 169.534 TBPM_with_APC_dia_073_02-net TBPM APC 2 73 dia 2 close-packed 12.34464 8.85214 11.56206 0.362823 2164.32 5965.23 0.477025 1.31476 0.1568 0.432167 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 4.765030 26.188436 135.598262 195.338607 130.833 169.15 TBPM_with_APC_dia_073 TBPM APC 2 73 dia 1 none 19.22113 14.80333 19.22113 0.181412 1261.99 6956.5 0.724125 3.99162 0.1256 0.692349 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 2.225842 12.721640 73.054476 126.711540 70.8286 113.99 TBPM_with_APC_dia_074_02-net_max-sym TBPM APC 2 74 dia 2 max-symmetry 13.21559 9.86707 12.80528 0.344497 2149.81 6240.44 0.49985 1.45096 0.14835 0.430628 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.390068 24.123334 123.980633 184.108850 119.591 159.986 TBPM_with_APC_dia_074_02-net TBPM APC 2 74 dia 2 close-packed 14.18135 9.17192 13.58269 0.344497 2118.31 6149 0.500175 1.4519 0.156825 0.45523 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.391349 24.266594 124.470892 184.056989 120.08 159.79 TBPM_with_APC_dia_074 TBPM APC 2 74 dia 1 none 21.17881 16.45579 21.17881 0.172248 1223.3 7101.96 0.738975 4.29017 0.123175 0.715101 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.133455 12.159417 69.626327 121.234770 67.4929 109.075 TBPM_with_APC_dia_075_02-net_max-sym TBPM APC 2 75 dia 2 max-symmetry 11.83271 9.51091 11.58526 0.287221 1946.38 6776.58 0.575625 2.00412 0.18845 0.656114 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 3.238282 18.173916 107.870480 174.450261 104.632 156.276 TBPM_with_APC_dia_075_02-net TBPM APC 2 75 dia 2 close-packed 22.22111 17.31067 22.18107 0.287221 1216.78 4236.37 0.65745 2.289 0.109125 0.379934 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 3.670857 18.791396 88.239953 138.914220 84.5691 120.123 TBPM_with_APC_dia_075_03-net_max-sym TBPM APC 2 75 dia 3 max-symmetry 9.72009 8.45018 9.72009 0.430832 2787.69 6470.48 0.37 0.858804 0.122175 0.283579 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 7.375736 39.708590 163.240294 211.229368 155.865 171.521 TBPM_with_APC_dia_075_03-net TBPM APC 2 75 dia 3 close-packed 17.56865 13.82180 17.56865 0.430832 1455.81 3379.06 0.522625 1.21306 0.1146 0.265997 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 6.754980 30.220967 111.633148 161.266903 104.878 131.046 TBPM_with_APC_dia_075_04-net_max-sym TBPM APC 2 75 dia 4 max-symmetry 9.95091 7.20389 9.95091 0.574443 2171.95 3780.97 0.22275 0.387767 0.071975 0.125295 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 11.591065 51.141301 148.432711 179.571962 136.842 128.431 TBPM_with_APC_dia_075_04-net TBPM APC 2 75 dia 4 close-packed 13.08075 9.94447 12.42366 0.574443 1693.37 2947.84 0.391625 0.681748 0.119025 0.207201 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 10.660530 44.273241 137.611144 180.953505 126.951 136.68 TBPM_with_APC_dia_075_05-net_max-sym TBPM APC 2 75 dia 5 max-symmetry 8.46841 7.92135 8.46840 0.718053 1712.08 2384.34 0.176175 0.245351 0.059625 0.083037 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 13.659437 59.249065 136.836181 157.689583 123.177 98.4405 TBPM_with_APC_dia_075_05-net TBPM APC 2 75 dia 5 close-packed 9.60506 7.49989 9.19066 0.718053 1928.24 2685.37 0.263325 0.366721 0.0958 0.133416 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 15.615463 64.731543 162.121493 189.867298 146.506 125.136 TBPM_with_APC_dia_075_06-net_max-sym TBPM APC 2 75 dia 6 max-symmetry 8.09266 7.35225 8.09266 0.861664 1591.48 1846.99 0.154275 0.179043 0.04785 0.0555321 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 22.340086 82.176441 149.178687 164.704869 126.839 82.5284 TBPM_with_APC_dia_075_06-net TBPM APC 2 75 dia 6 close-packed 8.58464 7.29635 8.37267 0.861664 1627.03 1888.24 0.158425 0.183859 0.04895 0.0568087 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 23.421948 84.453116 153.388606 169.264381 129.967 84.8113 TBPM_with_APC_dia_075 TBPM APC 2 75 dia 1 none 25.15709 20.23119 24.73279 0.143611 974.572 6786.21 0.78805 5.48741 0.0987 0.687275 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 1.945434 10.984849 62.761131 110.230292 60.8157 99.2454 TBPM_with_APC_dia_076_02-net TBPM APC 2 76 dia 2 close-packed 15.77220 11.40449 14.69821 0.405035 2007.45 4956.23 0.468825 1.15749 0.129075 0.318676 NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@H]1OC(O2)(C)C)OC(O3)(C)C 5.411890 27.884820 120.216025 173.640559 114.804 145.756 TBPM_with_APC_dia_076 TBPM APC 2 76 dia 1 none 20.73746 16.35504 20.72715 0.202517 1287.24 6356.19 0.714175 3.52649 0.119025 0.587727 NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@H]1OC(O2)(C)C)OC(O3)(C)C 2.403749 13.282262 74.127527 125.600861 71.7238 112.319 TBPM_with_APC_dia_078 TBPM APC 2 78 dia 1 none 17.16403 11.69295 16.85720 0.239663 1675.44 6990.83 0.636125 2.65425 0.16045 0.669481 CO[C@@H]1[C@H]2OC(O[C@H]2[C@H]2[C@@H]([C@H]1O)OC(O2)(C)C)(C)C 2.895963 16.113336 87.971048 145.436006 85.0751 129.323 TBPM_with_APC_dia_079_02-net TBPM APC 2 79 dia 2 close-packed 7.24074 4.93350 7.24074 1.19027 1143.45 960.664 0.07365 0.0618769 0.01525 0.0128123 O=C(NC(C(=O)NCCC(=O)O)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1C2CO[C@H](O2)[C@@H]2C1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)[C@H]2C1OC(O2)(C)C)CCSSCCNC(=O)CCCCC1SCC2C1NC(=O)N2 33.297065 70.253346 108.483814 119.345851 75.1867 49.0925 TBPM_with_APC_dia_079 TBPM APC 2 79 dia 1 none 15.95581 11.35601 15.89743 0.595133 1910.76 3210.65 0.31535 0.529882 0.089875 0.151017 O=C(NC(C(=O)NCCC(=O)O)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1C2CO[C@H](O2)[C@@H]2C1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)[C@H]2C1OC(O2)(C)C)CCSSCCNC(=O)CCCCC1SCC2C1NC(=O)N2 9.890529 40.736469 125.937350 163.933395 116.047 123.197 TBPM_with_APC_dia_080_02-net_max-sym TBPM APC 2 80 dia 2 max-symmetry 16.20283 12.11698 15.31760 0.236804 1713.17 7234.53 0.63215 2.6695 0.15645 0.660672 OCCCCNC(CO[C@@H]1C2CO[C@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)C2[C@H]1OC(O2)(C)C 2.635376 14.840258 85.024103 143.378202 82.3887 128.538 TBPM_with_APC_dia_080_02-net TBPM APC 2 80 dia 2 close-packed 25.11166 17.98214 25.07696 0.236804 1300.37 5491.33 0.663025 2.79988 0.1001 0.422712 OCCCCNC(CO[C@@H]1C2CO[C@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)C2[C@H]1OC(O2)(C)C 3.029355 16.065820 76.077691 121.177043 73.0483 105.111 TBPM_with_APC_dia_080_03-net TBPM APC 2 80 dia 3 close-packed 20.02199 14.43761 18.86859 0.355207 1681.83 4734.8 0.51785 1.45788 0.107675 0.303133 OCCCCNC(CO[C@@H]1C2CO[C@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)C2[C@H]1OC(O2)(C)C 4.605839 23.357885 94.592476 140.159117 89.9866 116.801 TBPM_with_APC_dia_080_04-net TBPM APC 2 80 dia 4 close-packed 14.16896 10.58925 14.16896 0.473609 2020.8 4266.81 0.3746 0.790948 0.106175 0.224183 OCCCCNC(CO[C@@H]1C2CO[C@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)C2[C@H]1OC(O2)(C)C 6.391883 31.615511 115.760226 160.271155 109.368 128.656 TBPM_with_APC_dia_080 TBPM APC 2 80 dia 1 none 27.79468 22.75171 27.79468 0.118402 885.388 7477.8 0.813425 6.87002 0.089425 0.755265 OCCCCNC(CO[C@@H]1C2CO[C@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)C2[C@H]1OC(O2)(C)C 1.728854 9.649664 56.255097 98.781115 54.5262 89.1315 TBPM_with_APC_dia_081_02-net_max-sym TBPM APC 2 81 dia 2 max-symmetry 14.77390 11.04877 13.01633 0.264015 1867.55 7073.66 0.602 2.28017 0.17235 0.652803 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.971531 16.566215 98.429634 162.455707 95.4581 145.889 TBPM_with_APC_dia_081_02-net TBPM APC 2 81 dia 2 close-packed 20.21015 15.86809 20.21015 0.264015 1376.98 5215.54 0.63555 2.40725 0.1166 0.441641 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.191452 16.874781 84.393831 135.109782 81.2024 118.235 TBPM_with_APC_dia_081_03-net_max-sym TBPM APC 2 81 dia 3 max-symmetry 12.60905 11.14170 12.12802 0.396023 2298.76 5804.62 0.4282 1.08125 0.1469 0.370938 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.375563 29.592839 140.303872 195.558854 134.928 165.966 TBPM_with_APC_dia_081_03-net TBPM APC 2 81 dia 3 close-packed 16.91318 11.38026 16.65177 0.396023 1786.59 4511.34 0.46985 1.18642 0.12645 0.319299 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.000539 25.650295 110.928529 162.245988 105.928 136.596 TBPM_with_APC_dia_081 TBPM APC 2 81 dia 1 none 24.98603 19.74225 24.96513 0.132008 944.888 7157.82 0.798225 6.04681 0.096225 0.728935 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.816496 10.225569 59.927538 106.014069 58.111 95.7885 TBPM_with_APC_dia_082_02-net_max-sym TBPM APC 2 82 dia 2 max-symmetry 13.77430 10.34818 13.69337 0.260028 1780.25 6846.37 0.61435 2.36263 0.176 0.67685 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 2.806189 15.663589 95.492376 160.504509 92.6862 144.841 TBPM_with_APC_dia_082_02-net TBPM APC 2 82 dia 2 close-packed 21.84358 18.04787 21.71557 0.260028 1186.65 4563.54 0.667225 2.56597 0.10455 0.402072 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 3.517290 17.911034 83.640762 132.804611 80.1235 114.894 TBPM_with_APC_dia_082_03-net_max-sym TBPM APC 2 82 dia 3 max-symmetry 11.64394 8.81609 10.35715 0.390042 2453.01 6289.08 0.43215 1.10796 0.150625 0.386176 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 5.381639 29.778199 143.319882 199.515544 137.938 169.737 TBPM_with_APC_dia_082_03-net TBPM APC 2 82 dia 3 close-packed 16.79037 14.10538 16.53041 0.390042 1482.65 3801.26 0.530775 1.36082 0.11655 0.298814 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 6.281470 29.188077 108.700707 158.292784 102.419 129.105 TBPM_with_APC_dia_082_04-net TBPM APC 2 82 dia 4 close-packed 12.60436 9.68748 12.60436 0.520056 1772.84 3408.94 0.393325 0.756313 0.125225 0.240791 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 9.452038 42.285379 137.132140 182.423739 127.68 140.138 TBPM_with_APC_dia_082_05-net TBPM APC 2 82 dia 5 close-packed 11.00403 8.19838 11.00403 0.65007 1990.67 3062.23 0.26085 0.401265 0.0903 0.138908 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 13.988553 62.333392 162.247297 192.253401 148.259 129.92 TBPM_with_APC_dia_082 TBPM APC 2 82 dia 1 none 26.73283 20.44364 26.73283 0.130014 890.126 6846.39 0.806325 6.20183 0.089075 0.685119 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 1.784878 10.027075 58.919572 104.639379 57.1347 94.6123 TBPM_with_APC_dia_083_02-net_max-sym TBPM APC 2 83 dia 2 max-symmetry 14.41688 10.20608 13.62667 0.27343 1899 6945.09 0.5863 2.14424 0.169875 0.621273 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.022967 16.945139 100.895041 165.058953 97.8721 148.114 TBPM_with_APC_dia_083_02-net TBPM APC 2 83 dia 2 close-packed 21.85963 16.19489 21.41742 0.27343 1274.84 4662.39 0.644075 2.35554 0.1102 0.403028 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.186908 16.759458 82.881688 132.340470 79.6948 115.581 TBPM_with_APC_dia_083_03-net_max-sym TBPM APC 2 83 dia 3 max-symmetry 11.18062 9.03760 10.48470 0.410146 2456.41 5989.13 0.4001 0.975507 0.146775 0.357861 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.807890 31.842623 145.762774 198.541960 139.955 166.699 TBPM_with_APC_dia_083_03-net TBPM APC 2 83 dia 3 close-packed 17.62212 13.05927 17.18886 0.410146 1543.74 3763.88 0.497625 1.21329 0.114425 0.278986 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.304205 25.743604 103.613765 152.240737 98.3096 126.497 TBPM_with_APC_dia_083_04-net_max-sym TBPM APC 2 83 dia 4 max-symmetry 10.53819 8.48274 9.69618 0.546861 2421.03 4427.14 0.256975 0.469909 0.077775 0.142221 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 9.337726 46.862751 147.849807 182.366711 138.512 135.504 TBPM_with_APC_dia_083_04-net TBPM APC 2 83 dia 4 close-packed 14.41715 9.80032 14.41715 0.546861 1775.35 3246.43 0.356075 0.651126 0.110075 0.201285 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.117465 37.160588 125.891060 168.426756 117.774 131.266 TBPM_with_APC_dia_083_05-net TBPM APC 2 83 dia 5 close-packed 11.45891 7.20510 10.55732 0.683576 1902.97 2783.85 0.222575 0.325604 0.0754 0.110302 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 12.389666 54.148240 142.189157 170.323081 129.799 116.175 TBPM_with_APC_dia_083 TBPM APC 2 83 dia 1 none 24.70764 19.61908 24.70764 0.136715 979.029 7161.09 0.78885 5.77002 0.09815 0.717916 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.835760 10.310317 60.843879 107.400138 59.0081 97.0898 TBPM_with_APC_dia_084_02-net_max-sym TBPM APC 2 84 dia 2 max-symmetry 14.17463 11.63614 14.12606 0.219215 1544.75 7046.75 0.672325 3.06697 0.155725 0.710376 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.381338 13.433440 82.414053 144.086344 80.0327 130.653 TBPM_with_APC_dia_084_02-net TBPM APC 2 84 dia 2 close-packed 26.15176 21.09956 25.59047 0.219215 1004 4580 0.72485 3.30657 0.091875 0.419109 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.548020 13.601276 71.834040 119.048620 69.286 105.447 TBPM_with_APC_dia_084_03-net_max-sym TBPM APC 2 84 dia 3 max-symmetry 12.29395 11.12640 12.12791 0.328822 2310.58 7026.84 0.509825 1.55046 0.173725 0.528325 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.173478 23.624706 127.518434 189.480161 123.345 165.855 TBPM_with_APC_dia_084_03-net TBPM APC 2 84 dia 3 close-packed 20.97796 17.17129 20.92619 0.328822 1228.11 3734.86 0.609725 1.85427 0.102075 0.310426 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.967524 20.016551 88.503074 136.584947 84.5356 116.568 TBPM_with_APC_dia_084_04-net_max-sym TBPM APC 2 84 dia 4 max-symmetry 12.39891 9.90107 12.29032 0.43843 2470.2 5634.21 0.368175 0.839759 0.123675 0.282086 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.083264 38.315725 155.150799 204.332139 148.068 166.016 TBPM_with_APC_dia_084_04-net TBPM APC 2 84 dia 4 close-packed 16.35790 13.00067 15.64487 0.43843 1460.46 3331.12 0.4963 1.13199 0.11295 0.257624 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.542676 27.102434 106.160654 154.407669 100.618 127.305 TBPM_with_APC_dia_084_05-net_max-sym TBPM APC 2 84 dia 5 max-symmetry 11.31338 10.32318 11.29819 0.548037 2084 3802.66 0.294575 0.537509 0.10205 0.18621 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.509489 44.670288 154.989038 194.375728 146.48 149.705 TBPM_with_APC_dia_084_05-net TBPM APC 2 84 dia 5 close-packed 11.74398 9.42186 11.11542 0.548037 1690.35 3084.38 0.3868 0.705792 0.12345 0.225259 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.239042 35.373287 127.858592 172.653342 120.62 137.28 TBPM_with_APC_dia_084_06-net_max-sym TBPM APC 2 84 dia 6 max-symmetry 11.15850 9.82408 11.15850 0.657644 1773.07 2696.1 0.260025 0.395388 0.090475 0.137574 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 11.993793 54.447648 148.655879 178.766266 136.662 124.319 TBPM_with_APC_dia_084_06-net TBPM APC 2 84 dia 6 close-packed 10.87970 9.02083 10.31170 0.657644 1907.93 2901.16 0.2749 0.418007 0.0943 0.143391 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 10.093923 49.832364 148.347726 179.752635 138.254 129.92 TBPM_with_APC_dia_084 TBPM APC 2 84 dia 1 none 28.98646 23.70297 28.65327 0.109607 771.595 7039.63 0.83625 7.6295 0.07835 0.714824 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.621209 9.148520 54.906263 98.608166 53.2851 89.4596 TBPM_with_APC_dia_085_02-net_max-sym TBPM APC 2 85 dia 2 max-symmetry 13.86326 10.50730 13.86326 0.269104 1869.31 6946.43 0.58825 2.18596 0.165 0.613146 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H]1COC(O1)(C)C 3.135511 17.597556 102.199958 166.524338 99.0644 148.927 TBPM_with_APC_dia_085_02-net TBPM APC 2 85 dia 2 close-packed 23.18138 16.54338 22.92141 0.269104 1212.26 4504.79 0.64875 2.41078 0.102625 0.381358 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H]1COC(O1)(C)C 2.960543 15.813979 78.283290 125.384061 75.3227 109.57 TBPM_with_APC_dia_085_03-net_max-sym TBPM APC 2 85 dia 3 max-symmetry 11.92490 10.88995 11.62900 0.403656 2357.01 5839.15 0.4015 0.99466 0.13465 0.333576 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H]1COC(O1)(C)C 5.669847 31.203394 142.649219 195.641603 136.979 164.438 TBPM_with_APC_dia_085_04-net_max-sym TBPM APC 2 85 dia 4 max-symmetry 11.35152 9.77184 10.49112 0.538208 2112.32 3924.73 0.281725 0.52345 0.0872 0.162019 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H]1COC(O1)(C)C 8.394886 43.775313 149.513551 186.532258 141.119 142.757 TBPM_with_APC_dia_085 TBPM APC 2 85 dia 1 none 25.24108 20.44400 25.24108 0.134552 973.395 7234.34 0.78955 5.868 0.096975 0.720726 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H]1COC(O1)(C)C 1.885633 10.412574 61.710217 108.153953 59.8246 97.7414 TBPM_with_APC_dia_086_02-net_max-sym TBPM APC 2 86 dia 2 max-symmetry 13.05828 9.66719 12.70498 0.300191 2038.13 6789.45 0.540025 1.79894 0.16585 0.552482 CC1OC(C2C1OC(O2)(C)C)C1COC(O1)(C)C 3.441974 19.281927 111.310963 174.789938 107.869 155.508 TBPM_with_APC_dia_086_02-net TBPM APC 2 86 dia 2 close-packed 20.11632 14.34713 19.96806 0.300191 1374.32 4578.17 0.6032 2.00939 0.1126 0.375095 CC1OC(C2C1OC(O2)(C)C)C1COC(O1)(C)C 3.240873 16.919413 83.127960 132.206678 79.8871 115.287 TBPM_with_APC_dia_086 TBPM APC 2 86 dia 1 none 23.02873 17.91781 22.60070 0.150095 1090.52 7265.51 0.763775 5.0886 0.1063 0.708217 CC1OC(C2C1OC(O2)(C)C)C1COC(O1)(C)C 1.971710 11.202648 64.244566 112.003140 62.2729 100.8 TBPM_with_APC_dia_087_02-net_max-sym TBPM APC 2 87 dia 2 max-symmetry 13.52648 9.93103 11.58139 0.32691 2121.62 6489.92 0.508 1.55394 0.155825 0.47666 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 3.700867 20.715678 115.657407 177.611093 111.957 156.895 TBPM_with_APC_dia_087_02-net TBPM APC 2 87 dia 2 close-packed 14.47421 9.79300 14.46696 0.32691 2101.78 6429.22 0.51155 1.5648 0.158375 0.48446 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 3.771283 20.993962 115.449255 176.997957 111.678 156.004 TBPM_with_APC_dia_087 TBPM APC 2 87 dia 1 none 21.88654 16.42991 21.39356 0.163455 1158.59 7088.11 0.745875 4.56318 0.112875 0.690557 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 2.045288 11.528995 66.019773 115.015611 63.9745 103.487 TBPM_with_APC_dia_088_02-net_max-sym TBPM APC 2 88 dia 2 max-symmetry 14.92322 10.09455 14.38787 0.302712 2078.64 6866.72 0.544625 1.79915 0.16885 0.557791 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 3.477530 19.324717 109.265980 171.726195 105.788 152.401 TBPM_with_APC_dia_088_02-net TBPM APC 2 88 dia 2 close-packed 17.87674 12.63031 17.80340 0.302712 1777.91 5873.28 0.558925 1.84639 0.1351 0.446299 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 4.024072 21.162685 99.918305 153.247820 95.8942 132.085 TBPM_with_APC_dia_088_03-net TBPM APC 2 88 dia 3 close-packed 12.10528 7.75324 11.14624 0.454068 2334.36 5140.98 0.3642 0.802082 0.125025 0.275344 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 6.757432 35.425209 142.569306 189.584215 135.812 154.159 TBPM_with_APC_dia_088 TBPM APC 2 88 dia 1 none 21.99287 18.01401 21.72089 0.151356 1110.26 7335.4 0.767075 5.06802 0.11265 0.744272 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 1.979160 11.155631 64.017203 111.306185 62.038 100.151 TBPM_with_APC_dia_089_02-net_max-sym TBPM APC 2 89 dia 2 max-symmetry 11.36798 8.21770 11.09527 0.395595 2285.66 5777.77 0.43695 1.10454 0.155975 0.39428 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 4.887362 27.287762 135.146956 189.858504 130.26 162.571 TBPM_with_APC_dia_089_02-net TBPM APC 2 89 dia 2 close-packed 16.38559 12.63910 15.59256 0.395595 1589.92 4019.05 0.497125 1.25665 0.12 0.303341 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 5.008006 23.940317 102.877021 153.390758 97.869 129.45 TBPM_with_APC_dia_089_03-net TBPM APC 2 89 dia 3 close-packed 10.74808 8.26797 10.29142 0.593392 1893.51 3190.99 0.292025 0.492128 0.104625 0.176317 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 9.487869 41.635331 134.459761 170.082709 124.972 128.447 TBPM_with_APC_dia_089_04-net TBPM APC 2 89 dia 4 close-packed 10.07702 7.42128 10.07702 0.79119 1444.66 1825.93 0.129975 0.164278 0.0413 0.0521999 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 16.669916 60.014333 121.790045 138.724309 105.12 78.71 TBPM_with_APC_dia_089 TBPM APC 2 89 dia 1 none 21.42226 17.17272 21.36163 0.197797 1218.97 6162.72 0.71235 3.60141 0.111475 0.563582 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 2.324034 13.013497 72.041196 122.729312 69.7172 109.716 TBPM_with_APC_dia_090_02-net_max-sym TBPM APC 2 90 dia 2 max-symmetry 13.84028 10.90629 13.57907 0.229743 1621.55 7058.08 0.656225 2.85634 0.165325 0.719608 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.513421 13.988633 85.299991 147.502999 82.7866 133.514 TBPM_with_APC_dia_090_02-net TBPM APC 2 90 dia 2 close-packed 25.55191 19.50329 25.55191 0.229743 1049.4 4567.73 0.7108 3.09389 0.09475 0.412417 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.526528 13.631099 72.769444 120.313005 70.2429 106.682 TBPM_with_APC_dia_090_03-net_max-sym TBPM APC 2 90 dia 3 max-symmetry 12.04837 10.30798 12.03899 0.344615 2434 7062.95 0.483925 1.40425 0.168875 0.49004 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.528290 25.749669 132.342970 190.845254 127.815 165.096 TBPM_with_APC_dia_090_03-net TBPM APC 2 90 dia 3 close-packed 20.80720 15.60312 20.80720 0.344615 1286.16 3732.16 0.58995 1.71191 0.10455 0.303382 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.845774 19.650814 89.020013 137.203638 85.1742 117.553 TBPM_with_APC_dia_090_04-net_max-sym TBPM APC 2 90 dia 4 max-symmetry 11.76782 9.59874 11.49687 0.459486 2595.03 5647.67 0.32995 0.718084 0.10355 0.22536 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.678477 40.702367 156.120670 202.645271 148.442 161.943 TBPM_with_APC_dia_090_04-net TBPM APC 2 90 dia 4 close-packed 15.59265 12.22360 14.58443 0.459486 1522.09 3312.6 0.47175 1.02669 0.1127 0.245274 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.353474 26.592486 106.551152 154.306689 101.198 127.714 TBPM_with_APC_dia_090_05-net_max-sym TBPM APC 2 90 dia 5 max-symmetry 10.80764 9.87574 10.66484 0.574358 1980.59 3448.36 0.264125 0.459861 0.08635 0.150342 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.169096 48.510586 145.318906 179.449154 135.15 130.939 TBPM_with_APC_dia_090_05-net TBPM APC 2 90 dia 5 close-packed 11.76176 9.18048 11.26842 0.574358 1759.66 3063.7 0.357075 0.621694 0.11775 0.205012 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.141209 35.147757 128.042880 169.975455 120.902 134.828 TBPM_with_APC_dia_090_06-net_max-sym TBPM APC 2 90 dia 6 max-symmetry 10.84006 9.34407 10.74440 0.68923 1766.25 2562.64 0.2374 0.344443 0.075975 0.110232 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 16.379935 65.504105 151.511244 176.809095 135.131 111.305 TBPM_with_APC_dia_090_06-net TBPM APC 2 90 dia 6 close-packed 10.55631 8.19106 10.21953 0.68923 1832.13 2658.23 0.244325 0.35449 0.0807 0.117087 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.248126 48.995128 140.158034 168.823378 129.91 119.828 TBPM_with_APC_dia_090 TBPM APC 2 90 dia 1 none 28.64844 23.41765 28.55638 0.114872 809.453 7046.59 0.82665 7.1963 0.08245 0.717758 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.662286 9.376370 55.839693 99.790150 54.1774 90.4138 TBPM_with_APC_dia_091_02-net_max-sym TBPM APC 2 91 dia 2 max-symmetry 14.09321 10.23960 13.18267 0.315136 2134.93 6774.64 0.526125 1.66952 0.15665 0.497087 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 3.532775 19.693055 109.538275 171.357354 106.005 151.664 TBPM_with_APC_dia_091_02-net TBPM APC 2 91 dia 2 close-packed 19.47537 13.89724 19.41976 0.315136 1597.96 5070.72 0.56855 1.80414 0.11705 0.371427 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 4.156213 21.478056 94.747311 145.175165 90.5911 123.697 TBPM_with_APC_dia_091_03-net_max-sym TBPM APC 2 91 dia 3 max-symmetry 11.02419 10.04980 10.70692 0.472704 2628.72 5561.04 0.3166 0.669764 0.1001 0.211761 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 7.045913 37.836326 150.173804 196.899884 143.128 159.064 TBPM_with_APC_dia_091_03-net TBPM APC 2 91 dia 3 close-packed 13.15812 10.20754 12.49233 0.472704 2041.03 4317.78 0.377825 0.799285 0.115 0.243281 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 6.833974 33.252693 125.570013 172.723319 118.736 139.471 TBPM_with_APC_dia_091_04-net_max-sym TBPM APC 2 91 dia 4 max-symmetry 11.70158 8.79607 11.70158 0.630272 2074.87 3292.03 0.2048 0.324939 0.0604 0.0958317 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 10.146286 49.352469 145.899077 177.791954 135.753 128.439 TBPM_with_APC_dia_091_04-net TBPM APC 2 91 dia 4 close-packed 11.60816 8.79444 11.60816 0.630272 2098.72 3329.86 0.2077 0.329541 0.0619 0.0982116 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 10.547043 50.169023 142.849168 172.462347 132.302 122.293 TBPM_with_APC_dia_091 TBPM APC 2 91 dia 1 none 25.23655 19.47435 25.02117 0.157568 1107.51 7028.78 0.7615 4.83284 0.10005 0.634964 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 2.055932 11.334884 65.312818 112.677479 63.2569 101.343 TBPM_with_APC_dia_092_02-net_max-sym TBPM APC 2 92 dia 2 max-symmetry 14.13652 10.38186 12.92179 0.248139 1801.17 7258.73 0.6205 2.50062 0.172375 0.694671 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.655594 14.928619 89.313439 151.336016 86.6578 136.407 TBPM_with_APC_dia_092_02-net TBPM APC 2 92 dia 2 close-packed 24.69541 18.70092 24.10633 0.248139 1173.24 4728.15 0.6758 2.72347 0.101625 0.409549 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.751340 14.371723 72.703732 118.734273 69.9524 104.363 TBPM_with_APC_dia_092_03-net_max-sym TBPM APC 2 92 dia 3 max-symmetry 11.54540 9.29769 9.98276 0.372208 2569.25 6902.72 0.4367 1.17327 0.15885 0.426777 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.825309 27.114870 135.631753 191.721130 130.806 164.606 TBPM_with_APC_dia_092_03-net TBPM APC 2 92 dia 3 close-packed 19.91545 15.40303 19.91545 0.372208 1421.3 3818.57 0.540075 1.451 0.105875 0.284451 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.110766 20.055575 86.410247 132.423082 82.2995 112.368 TBPM_with_APC_dia_092_04-net_max-sym TBPM APC 2 92 dia 4 max-symmetry 11.18412 8.86136 10.49180 0.496278 2715.26 5471.25 0.27605 0.556241 0.085325 0.17193 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 9.654258 46.790893 157.320534 198.167023 147.666 151.376 TBPM_with_APC_dia_092_04-net TBPM APC 2 92 dia 4 close-packed 15.23282 11.37812 14.89139 0.496278 1656.54 3337.93 0.4077 0.821516 0.1097 0.221046 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.705286 26.533189 101.780113 146.672806 96.0748 120.14 TBPM_with_APC_dia_092_05-net_max-sym TBPM APC 2 92 dia 5 max-symmetry 10.04251 8.54069 9.96968 0.620347 1987.16 3203.3 0.177925 0.286815 0.052675 0.0849121 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.305204 36.057248 114.224909 142.030707 106.92 105.973 TBPM_with_APC_dia_092_05-net TBPM APC 2 92 dia 5 close-packed 10.93129 8.46401 10.93129 0.620347 1884.45 3037.73 0.27895 0.449667 0.096475 0.155518 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.600876 35.169660 120.756895 157.008940 113.156 121.839 TBPM_with_APC_dia_092_06-net_max-sym TBPM APC 2 92 dia 6 max-symmetry 9.61668 8.39681 9.61668 0.744417 1663.09 2234.09 0.1436 0.192903 0.041925 0.0563193 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 9.422691 42.568110 111.416046 132.908257 101.993 90.3401 TBPM_with_APC_dia_092_06-net TBPM APC 2 92 dia 6 close-packed 10.12881 8.45404 10.00517 0.744417 1812.52 2434.82 0.155425 0.208788 0.04645 0.0623978 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.732694 47.326635 121.545982 145.134915 110.813 97.8083 TBPM_with_APC_dia_092 TBPM APC 2 92 dia 1 none 27.36344 22.22851 27.31552 0.124069 904.818 7292.83 0.808175 6.51389 0.0913 0.735878 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.733871 9.673645 57.330086 101.492707 55.5962 91.8191 TBPM_with_APC_dia_093_02-net_max-sym TBPM APC 2 93 dia 2 max-symmetry 15.18778 10.32618 14.76849 0.262622 1881.39 7163.89 0.59825 2.27799 0.174325 0.663788 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.891274 16.170333 95.728028 158.895801 92.8368 142.725 TBPM_with_APC_dia_093_02-net TBPM APC 2 93 dia 2 close-packed 22.39379 17.21050 22.37809 0.262622 1279.13 4870.63 0.64605 2.46 0.106025 0.403718 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.093834 16.214340 79.433035 127.591185 76.3392 111.377 TBPM_with_APC_dia_093_03-net_max-sym TBPM APC 2 93 dia 3 max-symmetry 12.28591 11.50931 12.28591 0.393932 2486.09 6310.96 0.4131 1.04866 0.140375 0.356343 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.444798 29.911495 138.310851 191.718162 132.866 161.807 TBPM_with_APC_dia_093_03-net TBPM APC 2 93 dia 3 close-packed 18.07792 13.65750 17.96311 0.393932 1567.47 3979.04 0.495 1.25656 0.114 0.28939 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.831748 23.869375 98.537544 146.559766 93.7058 122.69 TBPM_with_APC_dia_093_04-net_max-sym TBPM APC 2 93 dia 4 max-symmetry 12.40285 10.17641 12.01793 0.525243 2164.22 4120.42 0.28655 0.545557 0.090525 0.172349 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.513953 39.443514 143.366222 183.021414 135.852 143.578 TBPM_with_APC_dia_093_04-net TBPM APC 2 93 dia 4 close-packed 14.26606 9.06258 14.24963 0.525243 1842.97 3508.78 0.343925 0.654792 0.1095 0.208475 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.927890 33.014906 121.210239 164.627860 114.282 131.613 TBPM_with_APC_dia_093_05-net TBPM APC 2 93 dia 5 close-packed 10.46055 6.01831 10.24862 0.656554 1935.33 2947.7 0.20865 0.317796 0.06715 0.102276 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.254336 48.214470 138.150748 167.111652 127.896 118.897 TBPM_with_APC_dia_093 TBPM APC 2 93 dia 1 none 25.47787 21.11042 24.64266 0.131311 949.986 7234.64 0.7979 6.07642 0.09595 0.730709 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.821663 10.118955 59.605114 104.842249 57.7835 94.7233 TBPM_with_APC_dia_094_02-net_max-sym TBPM APC 2 94 dia 2 max-symmetry 15.41310 9.09108 15.41310 0.574924 2002.99 3483.92 0.399725 0.695266 0.125725 0.218681 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 11.890920 46.823789 149.095658 195.559135 137.205 148.735 TBPM_with_APC_dia_094_02-net TBPM APC 2 94 dia 2 close-packed 21.51327 15.53709 20.98603 0.574924 1370.05 2383.02 0.50215 0.87342 0.097525 0.169631 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 9.264300 33.385931 103.354609 146.266040 94.0903 112.88 TBPM_with_APC_dia_094_03-net_max-sym TBPM APC 2 94 dia 3 max-symmetry 11.68775 10.10025 11.68775 0.862386 1942.52 2252.49 0.165125 0.191475 0.044725 0.0518619 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 26.631363 79.536457 156.438700 179.894793 129.807 100.358 TBPM_with_APC_dia_094_03-net TBPM APC 2 94 dia 3 close-packed 20.01639 12.35942 20.01639 0.862386 1365.47 1583.36 0.359975 0.417417 0.085025 0.0985927 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 13.683447 41.045059 109.078973 145.031432 95.3955 103.986 TBPM_with_APC_dia_094_04-net_max-sym TBPM APC 2 94 dia 4 max-symmetry 10.96232 8.81768 10.96232 1.14985 1144.3 995.177 0.079775 0.0693787 0.022375 0.0194591 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 45.354483 82.822966 125.818519 137.550384 80.464 54.7274 TBPM_with_APC_dia_094_05-net_max-sym TBPM APC 2 94 dia 5 max-symmetry 9.38886 9.09846 9.38886 1.43731 568.042 395.212 0.0501 0.0348568 0.015325 0.0106623 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 15.140943 38.428594 66.932835 75.319407 51.7919 36.8908 TBPM_with_APC_dia_094 TBPM APC 2 94 dia 1 none 24.33293 19.18738 24.26472 0.287462 1246.75 4337.09 0.67 2.33074 0.097325 0.338566 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 5.156989 21.750668 85.923131 132.090982 80.7661 110.34 TBPM_with_APC_dia_095_02-net_max-sym TBPM APC 2 95 dia 2 max-symmetry 12.52990 6.92273 12.02085 0.506153 2288.29 4520.95 0.316575 0.625453 0.09185 0.181467 O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C 6.003685 31.670087 124.810988 167.166453 118.807 135.496 TBPM_with_APC_dia_095_02-net TBPM APC 2 95 dia 2 close-packed 15.64184 9.62879 15.45148 0.506153 1753.17 3463.72 0.3694 0.729819 0.10365 0.20478 O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C 6.240421 28.528575 102.185157 143.575189 95.9447 115.047 TBPM_with_APC_dia_095_03-net TBPM APC 2 95 dia 3 close-packed 10.53571 6.28766 8.55248 0.759229 1591.45 2096.13 0.155225 0.204451 0.0437 0.0575584 O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C 12.027612 47.994181 114.536992 134.585150 102.509 86.591 TBPM_with_APC_dia_095 TBPM APC 2 95 dia 1 none 25.84202 19.74246 25.63423 0.253076 1228.89 4855.8 0.65275 2.57926 0.09265 0.366095 O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C 2.796773 14.532266 70.203287 113.965435 67.4065 99.4332 TBPM_with_APC_dia_096_02-net TBPM APC 2 96 dia 2 close-packed 15.01198 8.87453 14.48616 0.426804 2091.73 4900.9 0.409875 0.960335 0.126775 0.297033 O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C 5.920453 29.415085 117.398723 164.941793 111.478 135.527 TBPM_with_APC_dia_096_03-net TBPM APC 2 96 dia 3 close-packed 9.65910 7.88017 9.53066 0.640206 2094.27 3271.24 0.19995 0.312321 0.0565 0.0882528 O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C 10.543161 50.323623 135.464367 161.120887 124.921 110.797 TBPM_with_APC_dia_096 TBPM APC 2 96 dia 1 none 19.74787 15.49853 19.74787 0.213402 1424.48 6675.09 0.67205 3.14922 0.12345 0.578485 O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C 2.663310 14.345996 76.106258 125.620298 73.4429 111.274 TBPM_with_APC_dia_097_02-net TBPM APC 2 97 dia 2 close-packed 12.73968 7.81282 12.63230 0.472454 2254.06 4770.97 0.323775 0.685305 0.100025 0.211714 CCOC(O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C)C 6.714343 34.018110 127.668156 169.782167 120.954 135.764 TBPM_with_APC_dia_097 TBPM APC 2 97 dia 1 none 20.94124 16.48318 20.94124 0.236227 1458.25 6173.08 0.641825 2.71699 0.118075 0.499837 CCOC(O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C)C 2.920075 15.563899 78.040726 125.508156 75.1207 109.944 TBPM_with_APC_dia_098 TBPM APC 2 98 dia 1 none 15.92321 9.47748 15.78148 0.363617 2044.95 5623.9 0.476825 1.31134 0.14065 0.386808 CCCCOc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(O[C@@H]1[C@@H]2OC(O[C@@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)OC(OCC)C)(C)C)O 5.226689 26.433622 111.382782 162.440427 106.156 136.007 TBPM_with_APC_dia_099_02-net TBPM APC 2 99 dia 2 close-packed 16.88133 11.77657 16.73451 0.383755 1927.77 5023.45 0.4904 1.2779 0.1296 0.337715 [O-][N+](=O)C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 5.686261 28.092213 116.238751 169.416009 110.552 141.324 TBPM_with_APC_dia_099 TBPM APC 2 99 dia 1 none 21.11378 16.52903 20.37484 0.191878 1280.83 6675.27 0.72205 3.76308 0.117325 0.611458 [O-][N+](=O)C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.433058 13.426983 73.931071 124.811265 71.498 111.384 TBPM_with_APC_dia_100_02-net_max-sym TBPM APC 2 100 dia 2 max-symmetry 12.71138 10.99454 12.71138 0.259979 1797.07 6912.36 0.61915 2.38154 0.169425 0.651686 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.734946 15.379034 92.034067 155.368478 89.2991 139.989 TBPM_with_APC_dia_100_02-net TBPM APC 2 100 dia 2 close-packed 24.91457 19.11505 23.97100 0.259979 1104.19 4247.23 0.685575 2.63704 0.095725 0.368202 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.817573 15.021107 75.151425 121.842560 72.3339 106.821 TBPM_with_APC_dia_100_03-net_max-sym TBPM APC 2 100 dia 3 max-symmetry 11.12428 9.81277 10.79954 0.389969 2619.61 6717.47 0.4271 1.09522 0.1507 0.386441 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.253273 29.607223 141.581883 196.737971 136.329 167.131 TBPM_with_APC_dia_100_03-net TBPM APC 2 100 dia 3 close-packed 20.33290 15.68341 20.33290 0.389969 1289.51 3306.69 0.56205 1.44127 0.100925 0.258803 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.499406 21.029510 87.304693 133.001559 82.8053 111.972 TBPM_with_APC_dia_100_04-net_max-sym TBPM APC 2 100 dia 4 max-symmetry 10.21621 9.46026 10.21621 0.519959 2396.85 4609.7 0.294325 0.566055 0.1002 0.192708 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.885163 44.783111 152.413669 192.855304 143.529 148.072 TBPM_with_APC_dia_100_04-net TBPM APC 2 100 dia 4 close-packed 15.53743 13.11111 14.97158 0.519959 1478.81 2844.09 0.439025 0.844346 0.107475 0.206699 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.532347 27.786317 100.285626 144.431781 93.7533 116.645 TBPM_with_APC_dia_100_05-net_max-sym TBPM APC 2 100 dia 5 max-symmetry 10.23545 9.15082 10.01915 0.649948 1829.52 2814.87 0.24755 0.380876 0.087775 0.135049 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 11.101906 52.179605 146.348204 176.365871 135.246 124.186 TBPM_with_APC_dia_100_05-net TBPM APC 2 100 dia 5 close-packed 11.86383 9.63712 11.42746 0.649948 1668.57 2567.24 0.3197 0.491885 0.1092 0.168013 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.736023 36.008612 116.543623 154.105929 107.808 118.097 TBPM_with_APC_dia_100_06-net TBPM APC 2 100 dia 6 close-packed 9.91064 7.15541 9.66605 0.779938 1769.77 2269.12 0.202125 0.259155 0.077 0.0987258 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 12.378887 49.989810 127.403458 150.833667 115.025 100.844 TBPM_with_APC_dia_100_07-net TBPM APC 2 100 dia 7 close-packed 8.11516 7.15541 7.88498 0.909928 1405.42 1544.54 0.12315 0.13534 0.0469 0.0515426 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 15.908362 53.934846 106.952146 121.803035 91.0438 67.8682 TBPM_with_APC_dia_100 TBPM APC 2 100 dia 1 none 27.80425 22.21444 27.73307 0.12999 895.759 6891 0.8091 6.22434 0.087125 0.670246 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.763526 9.851525 58.360098 103.047574 56.5966 93.196 TBPM_with_APC_dia_101 TBPM APC 2 101 dia 1 none 16.81507 8.99983 15.75817 0.361552 1908.31 5278.11 0.490425 1.35644 0.136475 0.377469 CCCCOc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(O[C@@H]1[C@@H]2OC(O[C@@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)OC(OCC)C)(C)C)OC 4.878288 24.997507 108.620013 159.674336 103.742 134.677 TBPM_with_APC_dia_103_02-net TBPM APC 2 103 dia 2 close-packed 16.50065 10.53716 16.38883 0.406441 1930.77 4750.42 0.43885 1.07974 0.11935 0.293647 CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCc1ccccc1)[C@@H]1[C@@H]([C@H]2OCc2ccccc2)OC(O1)(C)C 6.124753 28.849150 109.083944 155.074883 102.959 126.226 TBPM_with_APC_dia_103 TBPM APC 2 103 dia 1 none 19.64556 15.99229 19.64556 0.20322 1548.91 7621.81 0.668875 3.29138 0.1312 0.645604 CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCc1ccccc1)[C@@H]1[C@@H]([C@H]2OCc2ccccc2)OC(O1)(C)C 2.806296 15.259826 82.021837 133.908085 79.2155 118.648 TBPM_with_APC_dia_104 TBPM APC 2 104 dia 1 none 15.82342 10.46530 14.34255 0.264106 1791.76 6784.24 0.6068 2.29756 0.174425 0.660436 C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 3.174410 18.013509 97.785923 159.025340 94.6115 141.012 TBPM_with_APC_dia_105_02-net_max-sym TBPM APC 2 105 dia 2 max-symmetry 10.65467 8.29040 10.65467 0.366682 2506.01 6834.28 0.4463 1.21713 0.161625 0.440777 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 4.106816 22.959796 123.785898 181.810435 119.679 158.851 TBPM_with_APC_dia_105_02-net TBPM APC 2 105 dia 2 close-packed 16.63729 12.03151 16.55082 0.366682 1760.54 4801.26 0.507 1.38267 0.1246 0.339804 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 4.955422 23.356189 98.161672 147.593060 93.2062 124.237 TBPM_with_APC_dia_105_03-net TBPM APC 2 105 dia 3 close-packed 11.00056 8.35069 10.19678 0.550023 2189.39 3980.54 0.2971 0.540159 0.101275 0.184129 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 8.705365 38.849194 132.495052 171.954221 123.79 133.105 TBPM_with_APC_dia_105 TBPM APC 2 105 dia 1 none 22.38889 16.60891 21.35157 0.183341 1293.62 7055.82 0.71965 3.9252 0.117625 0.641564 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 2.204313 12.318031 68.518211 116.453105 66.3139 104.135 TBPM_with_APC_dia_106_02-net_max-sym TBPM APC 2 106 dia 2 max-symmetry 14.06832 10.31769 14.00134 0.255037 1846.59 7240.46 0.606375 2.37759 0.172175 0.675097 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.776852 15.568281 93.713958 156.703426 90.9371 141.135 TBPM_with_APC_dia_106_02-net TBPM APC 2 106 dia 2 close-packed 22.20597 16.94764 21.31208 0.255037 1299.03 5093.47 0.650775 2.55169 0.10685 0.418958 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.043815 15.979228 78.945997 126.992445 75.9022 111.013 TBPM_with_APC_dia_106_03-net TBPM APC 2 106 dia 3 close-packed 17.64389 13.15797 17.64389 0.382556 1648.02 4307.93 0.49895 1.30425 0.113575 0.296885 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.722660 23.638985 99.279233 148.219511 94.5566 124.581 TBPM_with_APC_dia_106_04-net TBPM APC 2 106 dia 4 close-packed 12.92833 8.96205 12.25370 0.510075 2000.98 3922.91 0.347025 0.680342 0.1093 0.214282 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.696576 33.061047 124.525237 168.725065 117.829 135.664 TBPM_with_APC_dia_106_05-net TBPM APC 2 106 dia 5 close-packed 10.47818 7.72280 9.94391 0.637593 2088.81 3276.09 0.208625 0.327207 0.062575 0.0981425 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 9.852233 47.092541 137.096664 166.336298 127.244 119.244 TBPM_with_APC_dia_106 TBPM APC 2 106 dia 1 none 25.78621 21.07110 25.15409 0.127519 926.355 7264.47 0.8031 6.2979 0.092825 0.727933 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.765470 9.879805 58.494256 103.483538 56.7288 93.6037 TBPM_with_APC_dia_107_02-net_max-sym TBPM APC 2 107 dia 2 max-symmetry 13.72227 11.02681 13.40271 0.269687 1861.13 6901.08 0.5874 2.17808 0.1595 0.591426 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@H]2OCc1ccccc1)C1COC(O1)(C)C 3.019550 17.108925 100.605087 164.462618 97.5855 147.354 TBPM_with_APC_dia_107_02-net TBPM APC 2 107 dia 2 close-packed 23.40504 16.37214 23.07421 0.269687 1204.46 4466.14 0.649875 2.40974 0.1046 0.387857 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@H]2OCc1ccccc1)C1COC(O1)(C)C 3.047752 16.299178 79.862907 127.468473 76.8152 111.169 TBPM_with_APC_dia_107_03-net_max-sym TBPM APC 2 107 dia 3 max-symmetry 12.03445 11.25493 11.91251 0.40453 2294.66 5672.4 0.410125 1.01383 0.1426 0.352507 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@H]2OCc1ccccc1)C1COC(O1)(C)C 5.630189 31.084644 140.431610 192.487097 134.801 161.402 TBPM_with_APC_dia_107_04-net_max-sym TBPM APC 2 107 dia 4 max-symmetry 11.56176 9.71877 11.56176 0.539374 2205.19 4088.43 0.281225 0.521392 0.086075 0.159583 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@H]2OCc1ccccc1)C1COC(O1)(C)C 8.378036 43.788673 149.719553 186.989794 141.342 143.201 TBPM_with_APC_dia_107 TBPM APC 2 107 dia 1 none 25.16318 20.34466 25.12478 0.134843 976.239 7239.79 0.7887 5.849 0.09635 0.714532 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@H]2OCc1ccccc1)C1COC(O1)(C)C 1.844216 10.254175 61.049627 107.226163 59.2054 96.972 TBPM_with_APC_dia_108_02-net_max-sym TBPM APC 2 108 dia 2 max-symmetry 12.30825 7.67340 11.76949 0.530446 2385.06 4496.34 0.41135 0.77548 0.14845 0.279859 IC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 6.451301 35.083581 155.033504 206.477047 148.582 171.393 TBPM_with_APC_dia_108_02-net TBPM APC 2 108 dia 2 close-packed 13.80378 9.60493 13.54372 0.530446 2261.28 4262.99 0.420375 0.792494 0.139975 0.263882 IC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 7.687793 37.855314 145.869748 196.879516 138.182 159.024 TBPM_with_APC_dia_108 TBPM APC 2 108 dia 1 none 18.52774 14.09036 17.83667 0.265223 1436.17 5414.95 0.683775 2.57811 0.13395 0.505047 IC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.651073 14.867061 81.563495 136.401031 78.9124 121.534 TBPM_with_APC_dia_110_02-net_max-sym TBPM APC 2 110 dia 2 max-symmetry 13.87878 11.26038 13.80214 0.221562 1577.1 7118.07 0.6661 3.00638 0.1572 0.709507 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.433573 13.617307 83.101650 144.861776 80.6681 131.244 TBPM_with_APC_dia_110_02-net TBPM APC 2 110 dia 2 close-packed 25.77040 20.31438 25.47746 0.221562 1021.18 4609.01 0.720525 3.25202 0.092575 0.417828 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.484905 13.402614 71.098575 118.034931 68.6137 104.632 TBPM_with_APC_dia_110_03-net_max-sym TBPM APC 2 110 dia 3 max-symmetry 11.99640 10.53160 11.85150 0.332344 2354.42 7084.29 0.499325 1.50244 0.169175 0.509037 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.273381 24.168505 128.267069 188.956198 123.994 164.788 TBPM_with_APC_dia_110_03-net TBPM APC 2 110 dia 3 close-packed 21.29744 17.10006 20.28767 0.332344 1247.88 3754.8 0.60385 1.81695 0.1015 0.305407 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.909258 19.804085 87.086471 134.469193 83.1772 114.665 TBPM_with_APC_dia_110_04-net_max-sym TBPM APC 2 110 dia 4 max-symmetry 11.81091 9.06746 11.79372 0.443125 2521.68 5690.68 0.351925 0.79419 0.115975 0.261721 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.412852 39.499810 154.900424 203.038772 147.488 163.539 TBPM_with_APC_dia_110_04-net TBPM APC 2 110 dia 4 close-packed 16.40797 13.22481 16.14781 0.443125 1478.43 3336.38 0.489375 1.10437 0.109425 0.24694 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.593784 27.000113 103.716210 151.003806 98.1224 124.004 TBPM_with_APC_dia_110_05-net_max-sym TBPM APC 2 110 dia 5 max-symmetry 10.68977 9.35633 10.64148 0.553906 1998.01 3607.13 0.280725 0.50681 0.093675 0.169117 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.821218 44.554329 145.462495 182.224478 136.641 137.67 TBPM_with_APC_dia_110_05-net TBPM APC 2 110 dia 5 close-packed 11.79000 9.51351 11.54384 0.553906 1711.99 3090.76 0.37745 0.681434 0.1192 0.215199 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.394556 35.050180 123.753223 167.409955 116.359 132.36 TBPM_with_APC_dia_110_06-net_max-sym TBPM APC 2 110 dia 6 max-symmetry 10.58586 8.91504 10.55588 0.664687 1792.16 2696.24 0.24985 0.375891 0.08445 0.127052 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 13.042927 58.552652 151.092039 180.208077 138.049 121.655 TBPM_with_APC_dia_110_06-net TBPM APC 2 110 dia 6 close-packed 10.55546 8.54179 10.23991 0.664687 1941.3 2920.62 0.264825 0.398421 0.0909 0.136756 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.124079 48.856333 143.755430 174.158211 133.631 125.302 TBPM_with_APC_dia_110_07-net TBPM APC 2 110 dia 7 close-packed 9.46937 8.54179 9.46937 0.775468 1653.65 2132.45 0.19165 0.247141 0.0666 0.0858836 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 12.663998 56.952926 135.158747 156.847545 122.495 99.8946 TBPM_with_APC_dia_110 TBPM APC 2 110 dia 1 none 28.63512 23.41027 28.11483 0.110781 788.562 7118.19 0.833075 7.52001 0.079525 0.717857 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.638849 9.194626 55.188393 98.842842 53.5495 89.6482 TBPM_with_APC_dia_111_02-net_max-sym TBPM APC 2 111 dia 2 max-symmetry 13.48563 11.67668 13.26077 0.219865 1569.31 7137.62 0.669775 3.0463 0.157975 0.718508 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.404551 13.458738 82.890999 144.835563 80.4864 131.377 TBPM_with_APC_dia_111_02-net TBPM APC 2 111 dia 2 close-packed 25.69175 20.38690 25.66547 0.219865 998.816 4542.86 0.726575 3.30464 0.0916 0.416619 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.403704 13.139147 71.315791 118.625954 68.9121 105.487 TBPM_with_APC_dia_111_03-net_max-sym TBPM APC 2 111 dia 3 max-symmetry 11.20515 10.18000 11.09403 0.329798 2349.45 7123.9 0.5034 1.52639 0.180575 0.547532 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.173949 23.652167 127.375138 188.981876 123.201 165.33 TBPM_with_APC_dia_111_03-net TBPM APC 2 111 dia 3 close-packed 21.08363 17.60227 21.00892 0.329798 1210.33 3669.92 0.615175 1.86531 0.09905 0.300335 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.816372 19.523960 87.311346 135.118460 83.495 115.594 TBPM_with_APC_dia_111_04-net_max-sym TBPM APC 2 111 dia 4 max-symmetry 11.22572 8.53883 11.22572 0.43973 2914.33 6627.53 0.341725 0.777124 0.1048 0.238328 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.740116 44.966427 169.310486 217.355074 160.57 172.389 TBPM_with_APC_dia_111_04-net TBPM APC 2 111 dia 4 close-packed 16.96245 13.95217 16.96245 0.43973 1424.43 3239.32 0.5058 1.15025 0.108175 0.246003 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.558919 26.916521 103.623782 151.056551 98.0649 124.14 TBPM_with_APC_dia_111_05-net_max-sym TBPM APC 2 111 dia 5 max-symmetry 9.91497 9.09613 9.60227 0.549663 2002.24 3642.66 0.246875 0.449139 0.08205 0.149273 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.801996 30.207500 117.252139 153.246493 111.45 123.039 TBPM_with_APC_dia_111_05-net TBPM APC 2 111 dia 5 close-packed 12.60127 10.05701 11.83008 0.549663 1636.66 2977.58 0.398275 0.72458 0.11585 0.210765 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.341591 35.148522 122.553639 167.517385 115.212 132.369 TBPM_with_APC_dia_111_06-net_max-sym TBPM APC 2 111 dia 6 max-symmetry 10.04141 8.23630 10.04141 0.659596 1716.19 2601.88 0.2182 0.330809 0.070775 0.107301 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.740745 39.018182 122.089212 150.423097 114.348 111.405 TBPM_with_APC_dia_111_06-net TBPM APC 2 111 dia 6 close-packed 10.67057 8.38431 10.58062 0.659596 1847.25 2800.58 0.2932 0.444515 0.10325 0.156535 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 9.571079 46.624144 142.866171 176.462840 133.295 129.839 TBPM_with_APC_dia_111_07-net_max-sym TBPM APC 2 111 dia 7 max-symmetry 9.10296 8.61409 8.96734 0.769528 1628.3 2115.97 0.1979 0.257171 0.065025 0.0844998 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 11.726153 54.545306 133.844335 156.788640 122.118 102.243 TBPM_with_APC_dia_111_07-net TBPM APC 2 111 dia 7 close-packed 9.60640 8.38431 9.51726 0.769528 1659.28 2156.23 0.201275 0.261556 0.06665 0.0866115 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 12.160417 55.877054 136.386276 159.294840 124.226 103.418 TBPM_with_APC_dia_111 TBPM APC 2 111 dia 1 none 28.79132 23.64698 28.39693 0.109933 784.785 7138.78 0.833525 7.58214 0.0789 0.717712 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.628891 9.181195 55.028693 98.806693 53.3998 89.6255 TBPM_with_APC_dia_112_02-net_max-sym TBPM APC 2 112 dia 2 max-symmetry 11.44329 8.61182 11.44326 0.395831 2264.06 5719.77 0.364775 0.921542 0.1148 0.290023 CCCCCCCCCCCC/C=C\[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 5.186376 27.822182 121.725233 168.412833 116.539 140.591 TBPM_with_APC_dia_112_02-net TBPM APC 2 112 dia 2 close-packed 14.57484 8.93965 14.53463 0.395831 2319.83 5860.66 0.362575 0.915984 0.100425 0.253707 CCCCCCCCCCCC/C=C\[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 6.182094 31.821557 121.965371 166.158634 115.783 134.337 TBPM_with_APC_dia_112 TBPM APC 2 112 dia 1 none 21.13624 14.28572 20.52873 0.197915 1670.02 8438.06 0.6399 3.2332 0.133525 0.674657 CCCCCCCCCCCC/C=C\[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 2.618215 14.183990 78.206807 129.376238 75.5886 115.192 TBPM_with_dialcohol_bor_001_02-net_max-sym TBPM dialcohol 3 1 bor 2 max-symmetry 16.90179 5.93207 16.90179 0.364067 2285.63 6278.05 0.490975 1.34859 0.14325 0.393472 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 6.182371 34.738198 161.044707 216.404624 154.862 181.666 TBPM_with_dialcohol_bor_001_02-net TBPM dialcohol 3 1 bor 2 close-packed 21.53121 16.76027 21.23785 0.364067 1356.58 3726.18 0.5942 1.63212 0.11355 0.311893 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 4.869075 26.773438 121.208964 177.153701 116.34 150.38 TBPM_with_dialcohol_bor_001_03-net TBPM dialcohol 3 1 bor 3 close-packed 18.79151 16.76027 18.39594 0.5461 1570 2874.93 0.4465 0.817616 0.113325 0.207517 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 11.253147 48.811731 149.824848 194.174876 138.572 145.363 TBPM_with_dialcohol_bor_001_04-net TBPM dialcohol 3 1 bor 4 close-packed 17.31834 16.76027 17.31834 0.728133 1622.6 2228.44 0.30025 0.412356 0.066125 0.0908144 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 27.947221 75.247995 159.218195 190.262678 131.271 115.015 TBPM_with_dialcohol_bor_001 TBPM dialcohol 3 1 bor 1 none 24.69502 16.76053 24.69502 0.182033 1148.6 6309.85 0.74295 4.0814 0.106875 0.587118 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 2.471891 14.261070 80.360485 138.039794 77.8886 123.779 TBPM_with_dialcohol_ctn_001 TBPM dialcohol 3 1 ctn 1 none 17.63523 15.40766 17.11505 0.195819 1229.9 6280.81 0.724925 3.70201 0.114975 0.587149 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 2.543951 14.201746 85.064208 145.773514 82.5203 131.572 TBPM_with_dialcohol_dia_001_02-net_max-sym TBPM dialcohol 2 1 dia 2 max-symmetry 17.27634 15.46722 16.81981 0.173574 1228.1 7075.36 0.742625 4.27843 0.1279 0.736861 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.184827 12.398298 73.822945 129.434465 71.6381 117.036 TBPM_with_dialcohol_dia_001_02-net TBPM dialcohol 2 1 dia 2 close-packed 30.00033 24.64068 29.82501 0.173574 829.856 4780.99 0.773675 4.45732 0.0752 0.433244 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.071070 11.467216 63.196899 106.827091 61.1258 95.3599 TBPM_with_dialcohol_dia_001_03-net_max-sym TBPM dialcohol 2 1 dia 3 max-symmetry 16.35640 15.63527 16.34949 0.260361 1783.94 6851.78 0.61425 2.35922 0.158375 0.608289 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.223270 18.445852 105.558907 170.246708 102.336 151.801 TBPM_with_dialcohol_dia_001_03-net TBPM dialcohol 2 1 dia 3 close-packed 27.28637 21.03021 27.02192 0.260361 1021.09 3921.84 0.676425 2.59802 0.084825 0.325797 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.677424 14.473646 72.457705 117.372241 69.7803 102.899 TBPM_with_dialcohol_dia_001_04-net_max-sym TBPM dialcohol 2 1 dia 4 max-symmetry 16.86332 14.17328 16.86332 0.347148 2029.86 5847.24 0.498725 1.43663 0.1362 0.39234 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.945869 27.781025 131.543584 190.257730 126.598 162.477 TBPM_with_dialcohol_dia_001_04-net TBPM dialcohol 2 1 dia 4 close-packed 22.50206 17.68330 22.31991 0.347148 1216.2 3503.4 0.577675 1.66406 0.094 0.270778 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.329077 17.599394 81.935010 127.716421 78.6059 110.117 TBPM_with_dialcohol_dia_001_05-net_max-sym TBPM dialcohol 2 1 dia 5 max-symmetry 15.48578 14.82242 15.47296 0.433935 1899.8 4378.06 0.425825 0.98131 0.11395 0.262597 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.765751 36.555751 146.920633 196.860420 140.155 160.305 TBPM_with_dialcohol_dia_001_05-net TBPM dialcohol 2 1 dia 5 close-packed 17.69919 13.78952 17.10514 0.433935 1406.47 3241.2 0.48275 1.11249 0.1038 0.239206 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.014698 21.033608 92.219686 138.796234 88.205 117.763 TBPM_with_dialcohol_dia_001_06-net TBPM dialcohol 2 1 dia 6 close-packed 14.74516 10.68157 14.23357 0.520722 1600.68 3073.96 0.39 0.748959 0.108025 0.207452 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.710957 24.912262 105.325342 150.773009 100.614 125.861 TBPM_with_dialcohol_dia_001_07-net TBPM dialcohol 2 1 dia 7 close-packed 12.86492 10.68526 12.68744 0.60751 1757.28 2892.6 0.295325 0.486124 0.098325 0.161849 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.155156 32.298551 118.733400 155.739566 112.578 123.441 TBPM_with_dialcohol_dia_001 TBPM dialcohol 2 1 dia 1 none 32.90735 27.73231 32.90735 0.0867871 613.45 7068.44 0.870675 10.0323 0.064175 0.739453 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 1.537416 8.668878 52.175608 93.575579 50.6382 84.9067 TBPM_with_dialcohol_dia_002_02-net TBPM dialcohol 2 2 dia 2 close-packed 22.90747 15.54278 22.90747 0.231266 1407.32 6085.31 0.663925 2.87083 0.1274 0.550882 CN1CCc2c(C1Cc1ccc(c(c1)O)O)cc(c(c2)O)O 3.245012 17.352409 88.949151 141.828468 85.7041 124.476 TBPM_with_dialcohol_dia_002 TBPM dialcohol 2 2 dia 1 none 28.45739 23.40244 28.45567 0.115633 865.221 7482.49 0.816425 7.0605 0.09095 0.786542 CN1CCc2c(C1Cc1ccc(c(c1)O)O)cc(c(c2)O)O 1.799186 9.955853 58.793332 103.761199 56.9941 93.8053 TBPM_with_dialcohol_dia_003_02-net TBPM dialcohol 2 3 dia 2 close-packed 23.69982 15.61274 23.69982 0.263498 1467.45 5569.13 0.640825 2.43199 0.1239 0.470212 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 3.240680 17.726265 89.060206 141.542083 85.8195 123.816 TBPM_with_dialcohol_dia_003 TBPM dialcohol 2 3 dia 1 none 30.51729 24.92215 30.30435 0.131749 851.183 6460.64 0.8098 6.14654 0.079625 0.604369 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 1.793009 10.056593 58.622725 102.431732 56.8297 92.3751 TBPM_with_dialcohol_dia_004_02-net TBPM dialcohol 2 4 dia 2 close-packed 22.06219 17.59680 21.98397 0.324576 1249.42 3849.4 0.62755 1.93345 0.112375 0.346221 Oc1c(O)ccc2c1Oc1c(O)c(O)ccc1C12OS(=O)(=O)c2c1cccc2 3.509633 18.822501 89.878535 139.648850 86.3689 120.826 TBPM_with_dialcohol_dia_004 TBPM dialcohol 2 4 dia 1 none 24.78770 19.78671 24.78770 0.162288 1034 6371.4 0.7748 4.77423 0.10115 0.623275 Oc1c(O)ccc2c1Oc1c(O)c(O)ccc1C12OS(=O)(=O)c2c1cccc2 2.160433 11.957318 69.016042 117.777661 66.8556 105.82 TBPM_with_dialcohol_dia_005_02-net_max-sym TBPM dialcohol 2 5 dia 2 max-symmetry 16.90438 14.75568 16.72105 0.187614 1250.93 6667.57 0.740475 3.9468 0.127625 0.680253 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 2.322082 13.141143 78.137362 135.904669 75.8153 122.764 TBPM_with_dialcohol_dia_005_02-net TBPM dialcohol 2 5 dia 2 close-packed 27.88676 22.22224 27.88676 0.187614 809.247 4313.36 0.7839 4.17826 0.0753 0.401356 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 2.746664 14.922832 73.914329 119.978607 71.1677 105.056 TBPM_with_dialcohol_dia_005_03-net_max-sym TBPM dialcohol 2 5 dia 3 max-symmetry 14.54148 14.00560 14.54148 0.281421 1877.6 6671.87 0.6083 2.16153 0.17245 0.612783 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 3.409478 19.624520 116.102280 184.797407 112.693 165.173 TBPM_with_dialcohol_dia_005_03-net TBPM dialcohol 2 5 dia 3 close-packed 22.56528 19.30075 22.56528 0.281421 994.848 3535.08 0.7001 2.48773 0.08785 0.312166 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 4.728825 22.991933 92.447816 138.964803 87.719 115.973 TBPM_with_dialcohol_dia_005_04-net_max-sym TBPM dialcohol 2 5 dia 4 max-symmetry 13.75003 12.10748 13.70097 0.375228 2426.4 6466.48 0.476825 1.27076 0.134075 0.357316 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 6.359380 36.331918 159.030849 217.218891 152.671 180.887 TBPM_with_dialcohol_dia_005_04-net TBPM dialcohol 2 5 dia 4 close-packed 19.20092 17.27775 19.20092 0.375228 1183.56 3154.23 0.6174 1.6454 0.098925 0.26364 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 6.948285 31.774331 110.517194 157.982046 103.569 126.208 TBPM_with_dialcohol_dia_005_05-net_max-sym TBPM dialcohol 2 5 dia 5 max-symmetry 12.98821 12.74342 12.98821 0.469035 1923.31 4100.57 0.383525 0.817689 0.1104 0.235377 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 7.213828 38.437747 146.578064 195.814339 139.364 157.377 TBPM_with_dialcohol_dia_005_05-net TBPM dialcohol 2 5 dia 5 close-packed 16.82767 15.10748 16.79941 0.469035 1367.93 2916.47 0.533925 1.13835 0.110075 0.234684 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 9.206650 40.753180 129.302102 177.317330 120.095 136.564 TBPM_with_dialcohol_dia_005_06-net_max-sym TBPM dialcohol 2 5 dia 6 max-symmetry 13.75003 11.96389 13.70097 0.562842 1680.77 2986.21 0.349 0.620067 0.103775 0.184377 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 9.514709 47.609337 152.985519 192.471279 143.471 144.862 TBPM_with_dialcohol_dia_005_06-net TBPM dialcohol 2 5 dia 6 close-packed 14.72749 11.33916 14.67426 0.562842 1554.83 2762.46 0.452 0.803067 0.120575 0.214225 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 11.919229 50.219957 150.961952 197.807613 139.043 147.588 TBPM_with_dialcohol_dia_005_07-net_max-sym TBPM dialcohol 2 5 dia 7 max-symmetry 12.69895 12.39254 12.68662 0.656649 1582.87 2410.52 0.3289 0.500876 0.097975 0.149204 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 12.962410 60.441154 167.025311 201.315205 154.063 140.874 TBPM_with_dialcohol_dia_005_07-net TBPM dialcohol 2 5 dia 7 close-packed 13.73423 11.33916 13.40612 0.656649 1717.69 2615.84 0.368625 0.561373 0.109225 0.166337 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 15.110986 63.593731 173.784303 210.786875 158.673 147.193 TBPM_with_dialcohol_dia_005_08-net_max-sym TBPM dialcohol 2 5 dia 8 max-symmetry 12.82732 11.97077 12.81885 0.750456 1532.02 2041.45 0.3158 0.420811 0.092225 0.122892 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 19.023852 75.091754 176.231144 205.834579 157.207 130.743 TBPM_with_dialcohol_dia_005 TBPM dialcohol 2 5 dia 1 none 33.35274 26.16977 33.35274 0.0938071 624.788 6660.36 0.870275 9.27729 0.064775 0.690513 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 1.619028 9.020402 54.358130 96.680001 52.7391 87.6596 TBPM_with_dialcohol_dia_006_02-net_max-sym TBPM dialcohol 2 6 dia 2 max-symmetry 17.67192 15.30590 17.57311 0.220624 1589.55 7204.81 0.650625 2.94902 0.1456 0.659946 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 2.726871 15.357668 87.410703 146.088118 84.6838 130.73 TBPM_with_dialcohol_dia_006_02-net TBPM dialcohol 2 6 dia 2 close-packed 25.50278 19.81330 25.28348 0.220624 1134.71 5143.17 0.691575 3.13463 0.09825 0.445328 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 3.194420 16.659105 77.643101 123.649500 74.4487 106.99 TBPM_with_dialcohol_dia_006_03-net_max-sym TBPM dialcohol 2 6 dia 3 max-symmetry 16.74786 16.21150 16.74786 0.330936 2163.3 6536.91 0.492875 1.48934 0.159875 0.4831 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 4.296717 24.414583 125.427630 183.518963 121.131 159.104 TBPM_with_dialcohol_dia_006_03-net TBPM dialcohol 2 6 dia 3 close-packed 19.98321 14.66389 19.73240 0.330936 1418.17 4285.34 0.5592 1.68975 0.111225 0.336092 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 5.006926 24.688895 96.868152 143.204150 91.8612 118.515 TBPM_with_dialcohol_dia_006_04-net TBPM dialcohol 2 6 dia 4 close-packed 17.02693 10.65498 16.38233 0.441248 1676.63 3799.75 0.4318 0.978588 0.115775 0.262381 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 6.881860 33.239148 117.155200 162.268983 110.273 129.03 TBPM_with_dialcohol_dia_006_05-net TBPM dialcohol 2 6 dia 5 close-packed 13.82032 9.19399 13.73474 0.55156 1872.18 3394.33 0.308475 0.559277 0.098775 0.179083 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 9.306944 44.245879 138.985498 175.973256 129.679 131.727 TBPM_with_dialcohol_dia_006_06-net TBPM dialcohol 2 6 dia 6 close-packed 11.29114 9.19399 11.25875 0.661872 1693.04 2557.96 0.21805 0.329444 0.069475 0.104967 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 12.716086 55.721522 137.466137 162.876704 124.75 107.155 TBPM_with_dialcohol_dia_006 TBPM dialcohol 2 6 dia 1 none 29.40590 25.42468 29.40590 0.110312 818.517 7420.02 0.823075 7.46134 0.085025 0.770769 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 1.762177 9.776408 57.512108 100.876828 55.7499 91.1004 TBPM_with_dialcohol_dia_007_02-net TBPM dialcohol 2 7 dia 2 close-packed 18.75866 12.84003 18.75866 0.310944 1619.09 5207.01 0.5805 1.86689 0.129825 0.417519 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 3.924751 20.664886 100.680416 157.178981 96.7557 136.514 TBPM_with_dialcohol_dia_007 TBPM dialcohol 2 7 dia 1 none 26.21893 18.62335 25.69082 0.155472 1026.45 6602.15 0.774625 4.98241 0.0997 0.641273 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 2.112263 11.811334 66.925737 114.495949 64.8135 102.685 TBPM_with_dialcohol_dia_008_02-net_max-sym TBPM dialcohol 2 8 dia 2 max-symmetry 19.43568 15.16064 19.41695 0.188765 1419.93 7522.22 0.696275 3.68858 0.1383 0.732658 CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.426895 13.711468 79.060534 135.191271 76.6336 121.48 TBPM_with_dialcohol_dia_008_02-net TBPM dialcohol 2 8 dia 2 close-packed 25.65780 20.64218 25.14021 0.188765 1091.29 5781.23 0.71945 3.81136 0.09685 0.513072 CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 3.173513 16.062798 74.652183 120.459783 71.4787 104.397 TBPM_with_dialcohol_dia_008 TBPM dialcohol 2 8 dia 1 none 28.96318 25.38210 28.88097 0.0943824 740.34 7844.05 0.84405 8.94287 0.076875 0.814506 CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 1.635214 9.107639 53.932401 95.996791 52.2972 86.8892 TBPM_with_dialcohol_dia_009_02-net_max-sym TBPM dialcohol 2 9 dia 2 max-symmetry 19.49391 16.01259 17.95825 0.149674 1097.7 7333.9 0.763725 5.10258 0.1092 0.729584 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 2.066897 11.667106 66.160244 114.117146 64.0933 102.45 TBPM_with_dialcohol_dia_009_02-net TBPM dialcohol 2 9 dia 2 close-packed 35.53571 28.59193 35.03604 0.149674 786.439 5254.33 0.789625 5.27562 0.065225 0.435779 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 2.702970 13.448068 62.468563 102.761475 59.7656 89.3134 TBPM_with_dialcohol_dia_009_03-net_max-sym TBPM dialcohol 2 9 dia 3 max-symmetry 17.29159 14.14432 16.67749 0.224512 1641.07 7309.52 0.6503 2.89651 0.14835 0.660768 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 2.721911 15.821999 88.996182 147.319374 86.2743 131.497 TBPM_with_dialcohol_dia_009_03-net TBPM dialcohol 2 9 dia 3 close-packed 30.21703 22.64955 29.75436 0.224512 1013.05 4512.25 0.699 3.11343 0.07485 0.33339 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 4.051718 18.920767 74.952435 116.599537 70.9007 97.6788 TBPM_with_dialcohol_dia_009_04-net_max-sym TBPM dialcohol 2 9 dia 4 max-symmetry 17.10024 13.52921 16.81931 0.299349 1962.21 6554.94 0.545625 1.82271 0.148025 0.49449 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 4.102126 23.779412 115.707597 172.642220 111.605 148.863 TBPM_with_dialcohol_dia_009_04-net TBPM dialcohol 2 9 dia 4 close-packed 24.58362 18.17535 24.37154 0.299349 1236.77 4131.52 0.606725 2.02682 0.08635 0.28846 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 5.587854 24.509460 87.606874 130.605959 82.019 106.096 TBPM_with_dialcohol_dia_009_05-net_max-sym TBPM dialcohol 2 9 dia 5 max-symmetry 15.61524 13.68960 15.16422 0.374186 2059.45 5503.82 0.459225 1.22726 0.129275 0.345483 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 6.901786 35.343914 131.701186 181.091263 124.799 145.747 TBPM_with_dialcohol_dia_009_05-net TBPM dialcohol 2 9 dia 5 close-packed 18.35565 14.31994 18.33301 0.374186 1463.29 3910.6 0.5172 1.3822 0.098225 0.262503 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 7.152362 29.881041 100.325633 145.434030 93.1733 115.553 TBPM_with_dialcohol_dia_009_06-net_max-sym TBPM dialcohol 2 9 dia 6 max-symmetry 14.76651 13.45901 14.76651 0.449023 1999.3 4452.56 0.3881 0.864321 0.107125 0.238574 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 9.378902 44.592132 138.667367 181.848527 129.288 137.256 TBPM_with_dialcohol_dia_009_06-net TBPM dialcohol 2 9 dia 6 close-packed 15.35169 13.65708 15.02492 0.449023 1686.05 3754.93 0.426425 0.949673 0.102575 0.22844 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 8.628488 35.728534 115.162406 161.312538 106.534 125.584 TBPM_with_dialcohol_dia_009_07-net TBPM dialcohol 2 9 dia 7 close-packed 14.84637 13.65708 14.84637 0.52386 1821.49 3477.06 0.341975 0.652798 0.0909 0.17352 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 10.859942 44.386135 130.375603 171.081645 119.516 126.696 TBPM_with_dialcohol_dia_009 TBPM dialcohol 2 9 dia 1 none 39.29386 34.26807 39.20013 0.0748372 549.746 7345.89 0.882025 11.7859 0.055125 0.736599 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 1.479053 8.388239 49.103259 87.275129 47.6242 78.8869 TBPM_with_dialcohol_dia_010_02-net_max-sym TBPM dialcohol 2 10 dia 2 max-symmetry 18.25398 16.98767 18.02214 0.209732 1496.68 7136.16 0.6765 3.22554 0.14375 0.685398 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 2.615328 14.746601 85.890204 145.440579 83.2749 130.694 TBPM_with_dialcohol_dia_010_02-net TBPM dialcohol 2 10 dia 2 close-packed 24.21389 19.84026 24.08204 0.209732 1264.08 6027.1 0.69255 3.30207 0.1111 0.529723 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 3.244924 17.180713 83.403531 132.817448 80.1586 115.637 TBPM_with_dialcohol_dia_010_03-net_max-sym TBPM dialcohol 2 10 dia 3 max-symmetry 17.53741 16.20104 17.53741 0.314598 2020.92 6423.81 0.522525 1.66093 0.149825 0.476242 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 3.978697 22.501999 119.084546 179.437297 115.106 156.935 TBPM_with_dialcohol_dia_010_03-net TBPM dialcohol 2 10 dia 3 close-packed 20.02369 15.79615 19.84751 0.314598 1693.33 5382.52 0.556 1.76733 0.12665 0.402577 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 4.982455 25.808966 111.118022 164.278824 106.136 138.47 TBPM_with_dialcohol_dia_010_04-net_max-sym TBPM dialcohol 2 10 dia 4 max-symmetry 16.97921 16.03061 16.97921 0.419464 2066.75 4927.13 0.413925 0.986794 0.12965 0.309085 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 6.519974 35.135344 143.326153 193.011535 136.806 157.876 TBPM_with_dialcohol_dia_010_04-net TBPM dialcohol 2 10 dia 4 close-packed 17.83275 15.23739 17.83275 0.419464 2029.31 4837.87 0.42565 1.01475 0.12595 0.300264 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 6.997236 36.465585 140.530125 189.375251 133.533 152.91 TBPM_with_dialcohol_dia_010 TBPM dialcohol 2 10 dia 1 none 27.97270 24.30950 27.97270 0.104866 781.55 7452.83 0.835225 7.96468 0.0811 0.773367 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 1.701480 9.436012 56.483173 100.233443 54.7817 90.7974 TBPM_with_dialcohol_dia_011_02-net_max-sym TBPM dialcohol 2 11 dia 2 max-symmetry 17.38090 15.07724 16.87553 0.173655 1228.51 7074.46 0.741075 4.26752 0.125375 0.721979 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.184764 12.380496 73.693510 129.421611 71.5087 117.041 TBPM_with_dialcohol_dia_011_02-net TBPM dialcohol 2 11 dia 2 close-packed 30.00453 24.62829 29.82159 0.173655 829.619 4777.41 0.7737 4.4554 0.075175 0.4329 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.079859 11.481408 63.225447 106.933132 61.1456 95.4517 TBPM_with_dialcohol_dia_011_03-net_max-sym TBPM dialcohol 2 11 dia 3 max-symmetry 14.71636 12.51356 14.71636 0.260482 1817 6975.54 0.61255 2.3516 0.1725 0.662234 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.140136 18.110207 106.855336 173.227136 103.715 155.117 TBPM_with_dialcohol_dia_011_03-net TBPM dialcohol 2 11 dia 3 close-packed 27.30310 21.01288 26.86449 0.260482 1020.71 3918.55 0.676375 2.59663 0.084625 0.324879 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.688640 14.489781 72.450642 117.338150 69.762 102.848 TBPM_with_dialcohol_dia_011_04-net_max-sym TBPM dialcohol 2 11 dia 4 max-symmetry 14.20431 11.33292 14.04377 0.347309 2310.24 6651.81 0.490875 1.41337 0.17085 0.491925 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 5.890108 32.505797 140.210153 197.408132 134.32 164.902 TBPM_with_dialcohol_dia_011_04-net TBPM dialcohol 2 11 dia 4 close-packed 22.51036 17.68233 22.51036 0.347309 1216.62 3502.97 0.5774 1.6625 0.094175 0.271156 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.343140 17.665514 82.029496 127.698855 78.6864 110.033 TBPM_with_dialcohol_dia_011_05-net_max-sym TBPM dialcohol 2 11 dia 5 max-symmetry 12.29266 11.37799 12.17203 0.434136 2515.05 5793.22 0.38 0.875301 0.130025 0.299503 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 10.057515 48.811961 158.111052 203.258421 148.054 154.446 TBPM_with_dialcohol_dia_011_05-net TBPM dialcohol 2 11 dia 5 close-packed 17.70765 13.77931 17.29453 0.434136 1407.59 3242.28 0.4824 1.11117 0.103725 0.238923 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.000425 21.071830 92.376153 138.813605 88.3757 117.742 TBPM_with_dialcohol_dia_011_06-net_max-sym TBPM dialcohol 2 11 dia 6 max-symmetry 12.35880 10.99661 12.21136 0.520964 2315.03 4443.75 0.29515 0.566546 0.09365 0.179763 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 10.167424 48.677367 154.008959 194.054368 143.842 145.377 TBPM_with_dialcohol_dia_011_06-net TBPM dialcohol 2 11 dia 6 close-packed 14.75969 10.69874 14.63321 0.520964 1603.08 3077.15 0.38955 0.747749 0.108225 0.20774 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.742591 24.925683 105.310826 150.667713 100.568 125.742 TBPM_with_dialcohol_dia_011_07-net_max-sym TBPM dialcohol 2 11 dia 7 max-symmetry 11.53801 11.08805 11.53801 0.607791 1814.19 2984.89 0.25005 0.411408 0.08005 0.131706 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.414324 32.822085 116.053388 151.378300 109.639 118.556 TBPM_with_dialcohol_dia_011_07-net TBPM dialcohol 2 11 dia 7 close-packed 12.87620 10.69874 12.70703 0.607791 1761.39 2898.02 0.294925 0.485241 0.09845 0.16198 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.132131 32.365109 118.970212 155.736058 112.838 123.371 TBPM_with_dialcohol_dia_011_08-net_max-sym TBPM dialcohol 2 11 dia 8 max-symmetry 11.68889 11.02786 11.63142 0.694618 1568.75 2258.43 0.2246 0.323343 0.074025 0.106569 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.477365 32.876124 108.246582 137.692805 101.769 104.817 TBPM_with_dialcohol_dia_011 TBPM dialcohol 2 11 dia 1 none 32.91683 27.74989 32.91683 0.0868273 613.366 7064.21 0.87055 10.0262 0.064225 0.739687 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 1.545149 8.631381 52.132583 93.489953 50.5874 84.8586 TBPM_with_dialcohol_dia_012_02-net_max-sym TBPM dialcohol 2 12 dia 2 max-symmetry 17.36219 15.17665 16.82376 0.173394 1224.99 7064.79 0.7419 4.2787 0.1263 0.7284 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 2.176541 12.348430 73.641530 129.354229 71.465 117.006 TBPM_with_dialcohol_dia_012_02-net TBPM dialcohol 2 12 dia 2 close-packed 30.17983 24.75946 29.96616 0.173394 815.71 4704.38 0.777575 4.48445 0.074675 0.430667 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 2.083332 11.521850 63.172680 107.018048 61.0893 95.4962 TBPM_with_dialcohol_dia_012_03-net_max-sym TBPM dialcohol 2 12 dia 3 max-symmetry 14.76802 12.57732 14.76802 0.26009 1813.73 6973.47 0.6135 2.35879 0.173975 0.668902 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 3.121337 18.069031 106.667509 173.045839 103.546 154.977 TBPM_with_dialcohol_dia_012_03-net TBPM dialcohol 2 12 dia 3 close-packed 27.63363 21.38414 27.22222 0.26009 993.865 3821.23 0.683825 2.62918 0.08485 0.326233 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 2.708521 14.542552 72.338682 116.993912 69.6302 102.451 TBPM_with_dialcohol_dia_012_04-net_max-sym TBPM dialcohol 2 12 dia 4 max-symmetry 14.25054 11.35460 13.90739 0.346787 2308.11 6655.68 0.4913 1.41672 0.17075 0.492377 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 5.890882 32.432689 139.866019 197.070719 133.975 164.638 TBPM_with_dialcohol_dia_012_04-net TBPM dialcohol 2 12 dia 4 close-packed 23.05898 18.11636 22.76279 0.346787 1176.76 3393.32 0.588425 1.69679 0.093925 0.270843 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 3.396229 17.758010 81.458887 126.885010 78.0627 109.127 TBPM_with_dialcohol_dia_012_05-net_max-sym TBPM dialcohol 2 12 dia 5 max-symmetry 12.31483 11.47378 12.31483 0.433484 2502.85 5773.81 0.38055 0.877887 0.13005 0.300011 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 9.862667 48.232044 157.558095 203.140984 147.695 154.909 TBPM_with_dialcohol_dia_012_05-net TBPM dialcohol 2 12 dia 5 close-packed 18.13822 14.57351 17.98201 0.433484 1351.26 3117.21 0.4954 1.14283 0.102525 0.236514 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 4.077173 21.135669 91.442223 137.314150 87.365 116.178 TBPM_with_dialcohol_dia_012_06-net_max-sym TBPM dialcohol 2 12 dia 6 max-symmetry 12.40213 11.03055 12.29928 0.520181 2295.71 4413.29 0.296925 0.570811 0.0942 0.181091 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 9.737495 47.483287 152.666785 192.746809 142.929 145.264 TBPM_with_dialcohol_dia_012_06-net TBPM dialcohol 2 12 dia 6 close-packed 15.39468 11.30801 14.92746 0.520181 1531.97 2945.07 0.406075 0.780642 0.1098 0.21108 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 4.797759 25.000640 103.296377 148.728042 98.4986 123.727 TBPM_with_dialcohol_dia_012_07-net_max-sym TBPM dialcohol 2 12 dia 7 max-symmetry 11.58066 11.14684 11.58066 0.606878 1810.02 2982.51 0.2517 0.414746 0.080825 0.133182 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 6.567871 33.223456 116.819760 152.081250 110.252 118.858 TBPM_with_dialcohol_dia_012_07-net TBPM dialcohol 2 12 dia 7 close-packed 13.37460 10.68015 13.34028 0.606878 1687.6 2780.78 0.316075 0.520821 0.105175 0.173305 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 5.905879 30.829519 117.022363 155.535722 111.116 124.706 TBPM_with_dialcohol_dia_012_08-net_max-sym TBPM dialcohol 2 12 dia 8 max-symmetry 11.75724 11.03383 11.72435 0.693575 1567.38 2259.85 0.22655 0.326641 0.073725 0.106297 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 6.680829 33.438542 109.406778 139.060892 102.726 105.622 TBPM_with_dialcohol_dia_012_08-net TBPM dialcohol 2 12 dia 8 close-packed 12.49058 10.68015 12.49058 0.693575 1645.4 2372.35 0.234825 0.338572 0.0754 0.108712 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 7.799031 37.053769 115.623608 145.598129 107.825 108.544 TBPM_with_dialcohol_dia_012 TBPM dialcohol 2 12 dia 1 none 33.01451 27.69854 32.50373 0.0866968 612.637 7066.43 0.871025 10.0468 0.0649 0.748586 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 1.529970 8.617106 52.136291 93.514676 50.6063 84.8976 TBPM_with_dialcohol_dia_013_02-net_max-sym TBPM dialcohol 2 13 dia 2 max-symmetry 17.71925 13.00469 16.25027 0.21036 1542.16 7331.07 0.66855 3.17812 0.140175 0.666358 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.491193 13.932912 79.510769 135.898037 77.0196 121.965 TBPM_with_dialcohol_dia_013_02-net TBPM dialcohol 2 13 dia 2 close-packed 24.26218 19.52165 23.82720 0.21036 1179.68 5607.92 0.702575 3.33987 0.0983 0.467294 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.686363 14.513131 73.892358 120.242342 71.206 105.729 TBPM_with_dialcohol_dia_013 TBPM dialcohol 2 13 dia 1 none 30.95608 22.34402 30.93958 0.10518 779.275 7408.96 0.834025 7.9295 0.0745 0.70831 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.660476 9.216534 54.091520 95.955150 52.431 86.7386 TBPM_with_dialcohol_dia_014_02-net TBPM dialcohol 2 14 dia 2 close-packed 17.96483 13.24641 17.94851 0.415217 1710.24 4118.9 0.5538 1.33376 0.1402 0.337655 Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br 4.444285 24.018883 115.919516 173.675466 111.475 149.657 TBPM_with_dialcohol_dia_014 TBPM dialcohol 2 14 dia 1 none 23.70381 18.20536 23.70381 0.207608 1067.67 5142.7 0.755475 3.63894 0.102075 0.491671 Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br 2.284613 12.647857 71.243202 120.556983 68.9586 107.909 TBPM_with_dialcohol_dia_015 TBPM dialcohol 2 15 dia 1 none 23.17622 18.11231 22.46691 0.185658 1187.26 6394.87 0.7335 3.95081 0.112175 0.604202 Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 2.333570 12.910991 72.076503 122.138538 69.7429 109.228 TBPM_with_dialcohol_dia_016_02-net_max-sym TBPM dialcohol 2 16 dia 2 max-symmetry 18.21071 12.90509 17.95376 0.215718 1449.01 6717.15 0.6862 3.18101 0.140775 0.652589 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 2.549234 14.415728 84.822550 144.874254 82.2733 130.459 TBPM_with_dialcohol_dia_016_02-net TBPM dialcohol 2 16 dia 2 close-packed 27.19766 21.00657 26.02775 0.215718 1052.38 4878.51 0.721075 3.34268 0.0921 0.426947 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 2.973096 15.638666 76.729284 124.075508 73.7562 108.437 TBPM_with_dialcohol_dia_016_03-net TBPM dialcohol 2 16 dia 3 close-packed 23.25122 16.71001 22.76390 0.323577 1333.38 4120.75 0.604225 1.86733 0.1045 0.322953 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 4.499782 22.576168 95.503666 144.519972 91.0039 121.944 TBPM_with_dialcohol_dia_016_04-net TBPM dialcohol 2 16 dia 4 close-packed 19.40135 13.27492 19.33206 0.431435 1597.35 3702.4 0.4912 1.13853 0.1126 0.260989 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 6.067750 30.305762 115.727142 165.042840 109.659 134.737 TBPM_with_dialcohol_dia_016_05-net TBPM dialcohol 2 16 dia 5 close-packed 15.94016 12.21322 15.71290 0.539294 1840.09 3412.04 0.376675 0.698459 0.1131 0.209719 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 7.993671 39.668310 138.147762 183.315068 130.154 143.647 TBPM_with_dialcohol_dia_016_06-net TBPM dialcohol 2 16 dia 6 close-packed 14.37566 11.68618 14.36174 0.647153 1911.22 2953.27 0.272275 0.420727 0.092175 0.142432 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 10.697384 51.298254 151.565043 186.298547 140.868 135 TBPM_with_dialcohol_dia_016 TBPM dialcohol 2 16 dia 1 none 28.93797 24.25301 28.93797 0.107859 750.729 6960.29 0.839975 7.78773 0.076775 0.71181 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 1.683912 9.414843 56.317986 99.990556 54.6341 90.5757 TBPM_with_dialcohol_dia_017_02-net_max-sym TBPM dialcohol 2 17 dia 2 max-symmetry 18.56144 16.10032 18.47350 0.20692 1444.98 6983.3 0.688325 3.32653 0.137375 0.663905 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 2.530817 14.327974 84.894155 144.857301 82.3633 130.529 TBPM_with_dialcohol_dia_017_02-net TBPM dialcohol 2 17 dia 2 close-packed 25.96294 20.48448 25.41435 0.20692 1131.71 5469.3 0.71265 3.44409 0.094625 0.457303 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 3.081259 15.883634 77.016692 124.587387 73.9354 108.704 TBPM_with_dialcohol_dia_017_03-net TBPM dialcohol 2 17 dia 3 close-packed 21.99988 16.72927 21.99988 0.310379 1490.34 4801.67 0.586275 1.8889 0.1103 0.355372 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 4.710373 23.342561 97.365509 147.226449 92.6551 123.884 TBPM_with_dialcohol_dia_017_04-net TBPM dialcohol 2 17 dia 4 close-packed 17.61213 12.04430 17.16812 0.413839 1815.85 4387.8 0.4634 1.11976 0.1156 0.279336 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 6.433887 31.535242 119.752485 170.041481 113.319 138.506 TBPM_with_dialcohol_dia_017_05-net TBPM dialcohol 2 17 dia 5 close-packed 13.55312 10.00259 12.27231 0.517299 2104.96 4069.13 0.34305 0.663156 0.110525 0.213658 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 8.666665 42.486089 145.215339 188.539930 136.549 146.054 TBPM_with_dialcohol_dia_017 TBPM dialcohol 2 17 dia 1 none 28.82499 24.01335 28.12827 0.10346 751.144 7260.25 0.840625 8.12514 0.075975 0.734343 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 1.670182 9.311678 56.069754 99.833126 54.3996 90.5214 TBPM_with_dialcohol_dia_018_02-net TBPM dialcohol 2 18 dia 2 close-packed 21.96405 17.83229 21.96405 0.300721 1245.72 4142.44 0.637125 2.11866 0.111 0.369113 O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1O)O)O)O 3.396070 18.170401 86.817020 135.795208 83.421 117.625 TBPM_with_dialcohol_dia_018 TBPM dialcohol 2 18 dia 1 none 24.77091 20.08961 24.76559 0.15036 1026.48 6826.81 0.7811 5.19485 0.1006 0.669059 O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1O)O)O)O 2.100667 11.608955 67.203485 115.093727 65.1028 103.485 TBPM_with_dialcohol_dia_019_02-net_max-sym TBPM dialcohol 2 19 dia 2 max-symmetry 19.41895 15.17326 19.00130 0.145585 1058.93 7273.65 0.775625 5.32766 0.11175 0.767595 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 1.931478 10.975288 65.311539 115.508163 63.3801 104.533 TBPM_with_dialcohol_dia_019_02-net TBPM dialcohol 2 19 dia 2 close-packed 33.08436 27.48913 31.88011 0.145585 795.266 5462.57 0.7954 5.46349 0.073075 0.501942 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 2.409150 12.857439 64.446624 106.786433 62.0375 93.929 TBPM_with_dialcohol_dia_019_03-net_max-sym TBPM dialcohol 2 19 dia 3 max-symmetry 16.45770 14.55390 16.45770 0.218377 1588.79 7275.44 0.665725 3.04851 0.16165 0.740234 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 2.566751 14.870090 88.469522 150.386425 85.9028 135.516 TBPM_with_dialcohol_dia_019_03-net TBPM dialcohol 2 19 dia 3 close-packed 27.07986 22.68145 27.07986 0.218377 1059.37 4851.1 0.70525 3.22951 0.0878 0.402057 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 3.569356 18.490297 80.431133 125.323434 76.8618 106.833 TBPM_with_dialcohol_dia_019_04-net_max-sym TBPM dialcohol 2 19 dia 4 max-symmetry 16.38480 13.64905 15.01827 0.291169 2104.71 7228.48 0.5531 1.89958 0.1625 0.558095 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 4.002504 23.260204 118.573876 179.104981 114.571 155.845 TBPM_with_dialcohol_dia_019_04-net TBPM dialcohol 2 19 dia 4 close-packed 21.52363 17.23233 21.52363 0.291169 1323.98 4547.13 0.6115 2.10015 0.101375 0.348165 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 4.731225 24.280587 96.696966 144.019535 91.9657 119.739 TBPM_with_dialcohol_dia_019_05-net_max-sym TBPM dialcohol 2 19 dia 5 max-symmetry 14.78783 13.86913 14.45231 0.363961 2285.86 6280.49 0.456025 1.25295 0.1242 0.341245 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 7.103845 37.175233 140.034208 191.193934 132.93 154.019 TBPM_with_dialcohol_dia_019_05-net TBPM dialcohol 2 19 dia 5 close-packed 17.55942 13.68228 16.41409 0.363961 1589.23 4366.49 0.520275 1.42948 0.11555 0.317479 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 5.996376 30.228439 113.974439 163.899475 107.978 133.671 TBPM_with_dialcohol_dia_019_06-net_max-sym TBPM dialcohol 2 19 dia 6 max-symmetry 14.55934 13.60762 14.13376 0.436754 2056.44 4708.46 0.395775 0.906174 0.109225 0.250084 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 8.227983 41.133054 141.979078 187.359299 133.751 146.226 TBPM_with_dialcohol_dia_019_06-net TBPM dialcohol 2 19 dia 6 close-packed 15.82221 13.68228 14.53184 0.436754 1854.45 4245.99 0.4293 0.982934 0.12355 0.282883 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 7.457386 37.221075 134.964351 183.839093 127.507 146.618 TBPM_with_dialcohol_dia_019_07-net_max-sym TBPM dialcohol 2 19 dia 7 max-symmetry 14.20709 13.72672 14.10914 0.509546 1798.17 3528.96 0.365675 0.717649 0.102525 0.201209 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 9.652297 45.579277 144.333400 186.253367 134.681 140.674 TBPM_with_dialcohol_dia_019 TBPM dialcohol 2 19 dia 1 none 36.86889 29.78546 36.86889 0.0727923 528.084 7254.67 0.887725 12.1953 0.056 0.769312 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 1.415742 7.998708 48.466431 87.589278 47.0507 79.5906 TBPM_with_dialcohol_dia_020_02-net_max-sym TBPM dialcohol 2 20 dia 2 max-symmetry 14.60804 9.67927 13.08720 0.351543 2268.71 6453.58 0.478525 1.36121 0.14935 0.424841 Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 5.436098 29.829209 141.317508 199.256335 135.881 169.427 TBPM_with_dialcohol_dia_020_02-net TBPM dialcohol 2 20 dia 2 close-packed 18.53862 12.18257 17.54933 0.351543 1725.86 4909.39 0.52505 1.49356 0.121675 0.346117 Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 6.125186 28.873787 110.757553 160.806050 104.632 131.932 TBPM_with_dialcohol_dia_020_03-net TBPM dialcohol 2 20 dia 3 close-packed 14.70695 8.51065 14.70695 0.527315 2116.27 4013.3 0.3238 0.614054 0.10425 0.1977 Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 10.809635 47.905531 145.381398 184.893472 134.572 136.988 TBPM_with_dialcohol_dia_020 TBPM dialcohol 2 20 dia 1 none 21.91915 17.36270 21.91915 0.175772 1218.38 6931.62 0.7324 4.16677 0.10985 0.624959 Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 2.624185 14.298594 77.181751 127.162657 74.5576 112.864 TBPM_with_dialcohol_dia_021_02-net_max-sym TBPM dialcohol 2 21 dia 2 max-symmetry 16.82760 13.05444 16.82758 0.232187 1561.25 6724.1 0.664875 2.86354 0.15315 0.659599 Oc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)O)O 2.772332 15.658570 89.928127 151.183253 87.1558 135.525 TBPM_with_dialcohol_dia_021_02-net TBPM dialcohol 2 21 dia 2 close-packed 25.17531 19.84169 25.17531 0.232187 1089.47 4692.2 0.708025 3.04938 0.097825 0.42132 Oc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)O)O 3.914750 18.124238 80.101780 126.373968 76.187 108.25 TBPM_with_dialcohol_dia_021 TBPM dialcohol 2 21 dia 1 none 28.67150 24.27688 28.57042 0.116093 810.995 6985.72 0.828675 7.13801 0.083875 0.722479 Oc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)O)O 1.777873 9.967775 58.540033 102.564486 56.7622 92.5967 TBPM_with_dialcohol_dia_022_02-net_max-sym TBPM dialcohol 2 22 dia 2 max-symmetry 20.40670 16.57138 20.14755 0.16511 1202.88 7285.33 0.75375 4.56514 0.1179 0.71407 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 2.124829 12.007877 71.087416 124.650787 68.9626 112.643 TBPM_with_dialcohol_dia_022_02-net TBPM dialcohol 2 22 dia 2 close-packed 30.85129 25.27131 30.77930 0.16511 868.379 5259.4 0.779325 4.72004 0.0785 0.475441 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 2.518270 13.514231 68.182666 112.668963 65.6644 99.1547 TBPM_with_dialcohol_dia_022_03-net_max-sym TBPM dialcohol 2 22 dia 3 max-symmetry 18.13689 13.54054 16.75615 0.247665 1734.58 7003.73 0.6361 2.56839 0.1384 0.55882 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 3.188519 17.908275 97.870563 159.591893 94.682 141.684 TBPM_with_dialcohol_dia_022_03-net TBPM dialcohol 2 22 dia 3 close-packed 27.65977 20.71065 27.65977 0.247665 1126.83 4549.83 0.679925 2.74534 0.096625 0.390144 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 3.712101 19.327199 85.558679 132.291050 81.8466 112.964 TBPM_with_dialcohol_dia_022_04-net_max-sym TBPM dialcohol 2 22 dia 4 max-symmetry 15.86631 13.62079 15.80490 0.33022 1833.92 5553.64 0.54805 1.65965 0.1396 0.422749 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 4.517195 24.447504 118.971052 178.921300 114.454 154.474 TBPM_with_dialcohol_dia_022_04-net TBPM dialcohol 2 22 dia 4 close-packed 22.39558 16.84393 22.35463 0.33022 1379.63 4177.92 0.582075 1.76269 0.107175 0.324556 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 4.887558 25.512387 103.473012 151.984381 98.5855 126.472 TBPM_with_dialcohol_dia_022_05-net TBPM dialcohol 2 22 dia 5 close-packed 17.11270 13.66647 16.76381 0.412775 1630.44 3949.95 0.487125 1.18012 0.118775 0.287748 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 6.199598 32.129386 122.903337 172.257929 116.704 140.129 TBPM_with_dialcohol_dia_022_06-net TBPM dialcohol 2 22 dia 6 close-packed 14.27328 10.74330 13.78471 0.49533 1845.49 3725.77 0.392575 0.792553 0.122125 0.246553 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 7.919406 40.370652 144.529285 189.708474 136.61 149.338 TBPM_with_dialcohol_dia_022 TBPM dialcohol 2 22 dia 1 none 34.30266 29.09356 34.30266 0.082555 600.532 7274.33 0.876475 10.6169 0.061225 0.741627 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 1.497472 8.455248 50.830613 91.501258 49.3331 83.046 TBPM_with_dialcohol_dia_023_02-net TBPM dialcohol 2 23 dia 2 close-packed 23.59307 16.47404 21.51644 0.219555 1518.02 6914.06 0.6676 3.0407 0.1286 0.585731 O=C(O[C@H]([C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.730046 15.262735 82.598704 135.313250 79.8687 120.051 TBPM_with_dialcohol_dia_023 TBPM dialcohol 2 23 dia 1 none 28.33185 22.07069 27.87288 0.109777 844.114 7689.33 0.8278 7.54071 0.084675 0.771334 O=C(O[C@H]([C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.623718 9.088857 54.656885 97.762401 53.0332 88.6735 TBPM_with_dialcohol_dia_024_02-net_max-sym TBPM dialcohol 2 24 dia 2 max-symmetry 30.74664 26.19899 30.74664 0.0690671 509.196 7372.48 0.89645 12.9794 0.052325 0.757597 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.294060 7.688731 46.604359 85.237628 45.3103 77.5489 TBPM_with_dialcohol_dia_024_02-net TBPM dialcohol 2 24 dia 2 close-packed 55.87282 46.24660 55.76338 0.0690671 357.805 5180.54 0.9092 13.164 0.03355 0.485759 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.267171 7.448639 43.844622 79.203455 42.5775 71.7548 TBPM_with_dialcohol_dia_024_03-net_max-sym TBPM dialcohol 2 24 dia 3 max-symmetry 27.07896 24.14926 26.85973 0.103601 764.898 7383.14 0.8459 8.16501 0.078275 0.755545 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.497069 8.928977 53.822583 97.815120 52.3255 88.8861 TBPM_with_dialcohol_dia_024_03-net TBPM dialcohol 2 24 dia 3 close-packed 53.21846 42.27802 52.75529 0.103601 459.366 4434 0.87075 8.40487 0.0398 0.384167 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.429238 8.377966 47.886607 84.640013 46.4574 76.262 TBPM_with_dialcohol_dia_024_04-net_max-sym* TBPM dialcohol 2 24 dia 4 max-symmetry 27.27846 21.52051 26.57998 0.138134 1019.07 7377.38 0.79575 5.7607 0.105325 0.762483 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.754271 10.263060 62.429941 112.178516 60.6757 101.915 TBPM_with_dialcohol_dia_024_04-net TBPM dialcohol 2 24 dia 4 close-packed 48.11655 38.27567 47.93736 0.138134 560.24 4055.77 0.831675 6.02078 0.047425 0.343326 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.596254 9.378641 52.007605 89.935088 50.4114 80.5564 TBPM_with_dialcohol_dia_024_05-net_max-sym* TBPM dialcohol 2 24 dia 5 max-symmetry 23.91556 22.42565 23.84048 0.172668 1274.7 7382.4 0.745925 4.32 0.129325 0.748982 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.071622 12.231351 73.510754 128.238316 71.4391 116.007 TBPM_with_dialcohol_dia_024_05-net TBPM dialcohol 2 24 dia 5 close-packed 43.10902 34.07882 41.91234 0.172668 661.167 3829.13 0.7909 4.58047 0.0537 0.311002 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.782057 10.389887 56.163989 95.302307 54.3819 84.9124 TBPM_with_dialcohol_dia_024_06-net_max-sym* TBPM dialcohol 2 24 dia 6 max-symmetry 24.28566 21.88253 22.52077 0.207201 1521.91 7345.06 0.694075 3.34976 0.14205 0.685565 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.761720 15.496847 86.383553 141.636558 83.6218 126.14 TBPM_with_dialcohol_dia_024_06-net TBPM dialcohol 2 24 dia 6 close-packed 38.04361 31.17840 37.45760 0.207201 762.049 3677.82 0.750425 3.62172 0.05935 0.286436 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.958038 11.388976 60.348742 100.634117 58.3907 89.2451 TBPM_with_dialcohol_dia_024_07-net_max-sym* TBPM dialcohol 2 24 dia 7 max-symmetry 22.53695 21.92975 22.28108 0.241735 1719.13 7111.62 0.643425 2.6617 0.13595 0.562393 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.791143 21.025806 97.942386 151.177631 94.1512 130.152 TBPM_with_dialcohol_dia_024_07-net TBPM dialcohol 2 24 dia 7 close-packed 32.83738 27.90701 32.78407 0.241735 863.095 3570.42 0.711025 2.94134 0.06615 0.273647 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.142650 12.374626 64.434166 106.084598 62.2915 93.71 TBPM_with_dialcohol_dia_024_08-net_max-sym* TBPM dialcohol 2 24 dia 8 max-symmetry 22.99106 21.52051 22.75407 0.276268 1815.51 6571.56 0.59855 2.16655 0.11975 0.433455 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 4.422268 24.872857 107.578102 158.595979 103.156 133.723 TBPM_with_dialcohol_dia_024_08-net TBPM dialcohol 2 24 dia 8 close-packed 28.57335 25.01313 27.84166 0.276268 964.893 3492.59 0.67205 2.4326 0.072725 0.26324 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.324054 13.372576 68.621848 111.540008 66.2978 98.1674 TBPM_with_dialcohol_dia_024_09-net_max-sym* TBPM dialcohol 2 24 dia 9 max-symmetry 22.22373 21.77839 21.98111 0.310802 1781.14 5730.79 0.56305 1.8116 0.106375 0.34226 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 5.014350 25.911172 107.190331 157.484893 102.176 131.574 TBPM_with_dialcohol_dia_024_09-net* TBPM dialcohol 2 24 dia 9 close-packed 25.82503 21.64600 23.91202 0.310802 1065.49 3428.19 0.633325 2.03771 0.078425 0.252331 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.472476 14.749002 72.816568 116.876333 70.3441 102.127 TBPM_with_dialcohol_dia_024_10-net_max-sym* TBPM dialcohol 2 24 dia 10 max-symmetry 22.44507 21.61191 22.03872 0.345336 1697.34 4915.04 0.5311 1.53792 0.0951 0.275384 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 4.531220 23.980697 102.131419 150.786794 97.6002 126.806 TBPM_with_dialcohol_dia_024_10-net* TBPM dialcohol 2 24 dia 10 close-packed 25.66732 21.64600 22.49808 0.345336 1167.08 3379.55 0.59435 1.72108 0.0854 0.247296 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.729116 15.275876 76.946322 122.251472 74.2172 106.976 TBPM_with_dialcohol_dia_024_11-net_max-sym* TBPM dialcohol 2 24 dia 11 max-symmetry 21.90153 21.69110 21.90153 0.379869 1521.01 4004.04 0.51205 1.34796 0.0921 0.242452 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 4.113707 21.568420 93.887959 139.497275 89.7743 117.929 TBPM_with_dialcohol_dia_024_11-net* TBPM dialcohol 2 24 dia 11 close-packed 24.24841 21.64238 22.49808 0.379869 1267.42 3336.45 0.555275 1.46175 0.093075 0.245019 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.861269 16.627557 81.493895 128.616275 78.6326 111.989 TBPM_with_dialcohol_dia_024_12-net_max-sym* TBPM dialcohol 2 24 dia 12 max-symmetry 22.20926 21.52051 22.02839 0.414403 1408.86 3399.73 0.4985 1.20294 0.088225 0.212897 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.589797 19.915333 90.329539 135.646545 86.7397 115.731 TBPM_with_dialcohol_dia_024_12-net* TBPM dialcohol 2 24 dia 12 close-packed 23.06762 21.64238 22.13060 0.414403 1365.36 3294.77 0.515475 1.2439 0.095525 0.230513 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.213064 18.203887 87.799828 134.436114 84.5868 116.232 TBPM_with_dialcohol_dia_024_13-net_max-sym* TBPM dialcohol 2 24 dia 13 max-symmetry 21.85674 21.64421 21.85674 0.448936 1320.52 2941.45 0.48595 1.08245 0.087 0.193791 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.208771 18.378149 86.242508 131.166019 83.0337 112.788 TBPM_with_dialcohol_dia_024_13-net* TBPM dialcohol 2 24 dia 13 close-packed 21.87460 21.64238 21.87460 0.448936 1320.57 2941.56 0.48615 1.08289 0.086375 0.192399 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.226555 18.457359 86.279302 131.747267 83.0527 113.29 TBPM_with_dialcohol_dia_024 TBPM dialcohol 2 24 dia 1 none 58.12940 50.25143 58.12940 0.0345336 254.142 7359.28 0.94795 27.4501 0.02625 0.76013 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.105531 6.438321 39.510608 73.291580 38.4051 66.8533 TBPM_with_dialcohol_dia_025_02-net_max-sym TBPM dialcohol 2 25 dia 2 max-symmetry 22.00024 18.33626 21.62155 0.158338 1198.39 7568.52 0.75285 4.7547 0.118275 0.746977 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 2.058351 11.600605 68.199113 119.947361 66.1408 108.347 TBPM_with_dialcohol_dia_025_02-net TBPM dialcohol 2 25 dia 2 close-packed 31.02534 25.73038 30.83800 0.158338 847.502 5352.48 0.7844 4.95395 0.077775 0.491196 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 2.366689 12.776896 64.423169 107.016702 62.0565 94.2398 TBPM_with_dialcohol_dia_025 TBPM dialcohol 2 25 dia 1 none 33.83000 28.09468 33.83000 0.0791691 619.368 7823.36 0.8744 11.0447 0.0624 0.788187 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 1.461774 8.237849 49.524183 89.318662 48.0624 81.0808 TBPM_with_dialcohol_dia_026_02-net_max-sym TBPM dialcohol 2 26 dia 2 max-symmetry 20.31826 15.32378 20.31826 0.156581 1211.84 7739.41 0.751625 4.80025 0.12125 0.774362 O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.083694 11.705441 68.245537 119.634591 66.1618 107.929 TBPM_with_dialcohol_dia_026_02-net TBPM dialcohol 2 26 dia 2 close-packed 30.89407 24.99465 30.57842 0.156581 859.539 5489.43 0.781825 4.99312 0.0799 0.510281 O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.230884 12.212160 63.858782 106.549920 61.6279 94.3378 TBPM_with_dialcohol_dia_026_03-net_max-sym TBPM dialcohol 2 26 dia 3 max-symmetry 16.84020 12.34438 13.90107 0.234871 1810.38 7708 0.6268 2.6687 0.166625 0.709433 O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.860530 16.377127 94.221183 156.525566 91.3607 140.148 TBPM_with_dialcohol_dia_026 TBPM dialcohol 2 26 dia 1 none 33.95557 28.92627 33.95557 0.0782903 619.825 7917.01 0.874625 11.1716 0.066 0.843017 O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.484380 8.315181 49.624342 89.384745 48.14 81.0696 TBPM_with_dialcohol_dia_027_02-net_max-sym TBPM dialcohol 2 27 dia 2 max-symmetry 22.52839 20.83160 22.47285 0.0962839 806.884 8380.26 0.83735 8.69668 0.085575 0.888778 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 1.535631 8.782044 53.338321 96.707004 51.8027 87.925 TBPM_with_dialcohol_dia_027_02-net TBPM dialcohol 2 27 dia 2 close-packed 41.93452 35.29032 41.70857 0.0962839 523.726 5439.4 0.86645 8.99891 0.048925 0.508133 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 1.621528 9.063729 51.078256 89.392261 49.4567 80.3285 TBPM_with_dialcohol_dia_027_03-net_max-sym TBPM dialcohol 2 27 dia 3 max-symmetry 21.30876 20.86666 21.30876 0.144426 1211.19 8386.27 0.75645 5.23764 0.124625 0.8629 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 1.880046 10.857146 65.873976 117.763320 63.9939 106.906 TBPM_with_dialcohol_dia_027_03-net TBPM dialcohol 2 27 dia 3 close-packed 39.34221 32.43731 39.32896 0.144426 643.88 4458.21 0.81735 5.65931 0.05755 0.398474 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 2.300464 12.124609 58.832395 98.357080 56.5319 86.2325 TBPM_with_dialcohol_dia_027_04-net_max-sym TBPM dialcohol 2 27 dia 4 max-symmetry 21.98561 20.18031 21.87724 0.192568 1613.95 8381.21 0.6722 3.49072 0.141175 0.733119 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 2.493856 14.632500 83.744216 140.233606 81.2504 125.601 TBPM_with_dialcohol_dia_027_04-net TBPM dialcohol 2 27 dia 4 close-packed 35.90085 29.83609 35.90085 0.192568 763.874 3966.78 0.76425 3.96873 0.0649 0.337024 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 3.133153 15.498347 66.666677 107.045509 63.5335 91.5472 TBPM_with_dialcohol_dia_027_05-net_max-sym TBPM dialcohol 2 27 dia 5 max-symmetry 20.98830 20.52802 20.98830 0.24071 1909.28 7931.86 0.593925 2.46739 0.13105 0.544432 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 3.613894 20.728838 101.926699 158.656871 98.3128 137.928 TBPM_with_dialcohol_dia_027_05-net TBPM dialcohol 2 27 dia 5 close-packed 32.14978 26.54810 31.56638 0.24071 883.144 3668.92 0.712375 2.95948 0.072675 0.30192 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 4.119999 18.957485 74.487872 115.573899 70.3679 96.6164 TBPM_with_dialcohol_dia_027_06-net_max-sym TBPM dialcohol 2 27 dia 6 max-symmetry 20.96662 20.18124 20.96662 0.288852 1790.64 6199.16 0.531925 1.84152 0.1123 0.388781 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 3.592804 20.422870 98.535827 151.677180 94.943 131.254 TBPM_with_dialcohol_dia_027_06-net TBPM dialcohol 2 27 dia 6 close-packed 27.90895 23.15603 27.90895 0.288852 1005.17 3479.87 0.66065 2.28716 0.082075 0.284142 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 5.010248 22.503716 82.196498 124.193067 77.1863 101.689 TBPM_with_dialcohol_dia_027_07-net_max-sym TBPM dialcohol 2 27 dia 7 max-symmetry 20.63378 20.49176 20.63378 0.336994 1688.7 5011.07 0.495575 1.47058 0.101875 0.302305 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 4.312870 23.545517 102.575510 152.249396 98.2626 128.704 TBPM_with_dialcohol_dia_027_07-net TBPM dialcohol 2 27 dia 7 close-packed 23.62673 19.70663 23.62673 0.336994 1124.22 3336.03 0.6093 1.80805 0.087925 0.26091 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 5.950825 25.967403 90.178525 133.008604 84.2277 107.041 TBPM_with_dialcohol_dia_027_08-net_max-sym TBPM dialcohol 2 27 dia 8 max-symmetry 20.99556 20.17701 20.97211 0.385135 1573.86 4086.5 0.467475 1.21379 0.0977 0.253677 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 5.304549 27.269585 105.521039 151.868083 100.216 124.598 TBPM_with_dialcohol_dia_027_08-net TBPM dialcohol 2 27 dia 8 close-packed 20.70966 16.33804 20.65803 0.385135 1245.43 3233.74 0.559375 1.45241 0.094475 0.245303 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 7.005102 29.405398 98.191934 141.959585 91.1868 112.554 TBPM_with_dialcohol_dia_027_09-net_max-sym TBPM dialcohol 2 27 dia 9 max-symmetry 20.57451 20.36325 20.57451 0.433277 1444.7 3334.34 0.452225 1.04373 0.092375 0.213201 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 7.208127 32.827368 112.135516 156.243743 104.927 123.416 TBPM_with_dialcohol_dia_027_09-net TBPM dialcohol 2 27 dia 9 close-packed 20.40208 14.00484 20.34484 0.433277 1366.48 3153.82 0.509075 1.17494 0.102525 0.236627 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 7.921886 32.954616 106.648827 151.539960 98.7269 118.585 TBPM_with_dialcohol_dia_027_10-net TBPM dialcohol 2 27 dia 10 close-packed 19.04041 13.73485 18.60796 0.481419 1485.62 3085.93 0.459675 0.954833 0.1099 0.228283 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 8.930546 36.688299 116.518798 161.707411 107.588 125.019 TBPM_with_dialcohol_dia_027_11-net TBPM dialcohol 2 27 dia 11 close-packed 17.06283 13.73485 17.06283 0.529561 1599.43 3020.29 0.4067 0.767994 0.106725 0.201535 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 10.292499 42.165589 126.943454 169.135144 116.651 126.97 TBPM_with_dialcohol_dia_027_12-net TBPM dialcohol 2 27 dia 12 close-packed 16.70491 13.73485 16.50793 0.577703 1545.18 2674.69 0.366925 0.635144 0.0963 0.166695 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 11.742302 46.239358 128.889632 167.691358 117.147 121.452 TBPM_with_dialcohol_dia_027 TBPM dialcohol 2 27 dia 1 none 44.21283 36.92366 44.21283 0.0481419 403.973 8391.28 0.9184 19.0769 0.042925 0.891634 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 1.225356 6.957711 42.744700 78.832235 41.5193 71.8745 TBPM_with_dialcohol_dia_028_02-net_max-sym TBPM dialcohol 2 28 dia 2 max-symmetry 18.26890 15.37984 17.85825 0.159642 1157.35 7249.68 0.760275 4.76238 0.11755 0.736337 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 1.992960 11.304927 67.843334 120.225661 65.8504 108.921 TBPM_with_dialcohol_dia_028_02-net TBPM dialcohol 2 28 dia 2 close-packed 32.60802 25.77951 32.52681 0.159642 773.644 4846.13 0.798475 5.00167 0.0713 0.446625 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 2.247635 12.280743 64.757989 108.190981 62.5104 95.9102 TBPM_with_dialcohol_dia_028_03-net_max-sym TBPM dialcohol 2 28 dia 3 max-symmetry 16.18591 12.36631 16.18587 0.239463 1730.81 7227.89 0.641425 2.6786 0.17205 0.718484 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 2.735385 15.747337 94.384233 158.869654 91.6488 143.122 TBPM_with_dialcohol_dia_028_03-net TBPM dialcohol 2 28 dia 3 close-packed 28.08378 22.61264 27.93683 0.239463 962.057 4017.57 0.717225 2.99515 0.081925 0.34212 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 3.341927 17.335781 78.278724 123.505458 74.9368 106.17 TBPM_with_dialcohol_dia_028_04-net_max-sym TBPM dialcohol 2 28 dia 4 max-symmetry 14.76071 11.45476 13.59979 0.319283 2217.69 6945.83 0.5253 1.64525 0.170225 0.533147 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 4.509223 25.664762 124.794533 185.079338 120.285 159.415 TBPM_with_dialcohol_dia_028_04-net TBPM dialcohol 2 28 dia 4 close-packed 23.23948 18.74160 23.23948 0.319283 1145.75 3588.5 0.6387 2.00042 0.09415 0.294879 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 4.415865 22.457646 91.712601 138.395107 87.2967 115.937 TBPM_with_dialcohol_dia_028_05-net_max-sym TBPM dialcohol 2 28 dia 5 max-symmetry 12.88903 11.26489 12.57578 0.399104 2441.25 6116.82 0.416375 1.04327 0.1487 0.372584 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 7.328945 38.531092 145.361364 195.824270 138.032 157.293 TBPM_with_dialcohol_dia_028_05-net TBPM dialcohol 2 28 dia 5 close-packed 19.11466 14.08859 18.72720 0.399104 1330.26 3333.13 0.558325 1.39895 0.10495 0.262964 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 5.511991 27.671990 105.411024 153.891210 99.899 126.219 TBPM_with_dialcohol_dia_028_06-net_max-sym TBPM dialcohol 2 28 dia 6 max-symmetry 12.41042 10.91021 12.41042 0.478925 2397.04 5005.04 0.333625 0.696612 0.111525 0.232865 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 8.867809 44.314042 150.920635 195.178370 142.053 150.864 TBPM_with_dialcohol_dia_028_06-net TBPM dialcohol 2 28 dia 6 close-packed 16.85317 12.81287 15.92613 0.478925 1505.92 3144.37 0.478775 0.999687 0.112125 0.234118 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 6.771057 33.041319 120.769040 170.321448 113.998 137.28 TBPM_with_dialcohol_dia_028_07-net_max-sym TBPM dialcohol 2 28 dia 7 max-symmetry 11.93372 10.99618 11.88960 0.558746 1979.06 3541.96 0.279325 0.499914 0.094875 0.1698 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 7.536011 37.172070 127.978722 168.419363 120.443 131.247 TBPM_with_dialcohol_dia_028_07-net TBPM dialcohol 2 28 dia 7 close-packed 15.58219 12.17916 15.33355 0.558746 1649.51 2952.16 0.401625 0.718797 0.111875 0.200225 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 8.247029 40.232854 137.756475 182.545393 129.509 142.313 TBPM_with_dialcohol_dia_028_08-net_max-sym TBPM dialcohol 2 28 dia 8 max-symmetry 11.63526 10.92041 11.63526 0.638567 1670.48 2615.99 0.255025 0.399371 0.08645 0.135381 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 8.414194 38.335525 116.680724 149.140588 108.267 110.805 TBPM_with_dialcohol_dia_028 TBPM dialcohol 2 28 dia 1 none 34.77847 29.56839 34.53060 0.0798208 577.142 7230.47 0.879425 11.0175 0.060275 0.755129 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 1.447195 8.122115 49.598845 89.697152 48.1516 81.575 TBPM_with_dialcohol_dia_029_02-net_max-sym TBPM dialcohol 2 29 dia 2 max-symmetry 21.27977 17.47162 21.24786 0.133728 1012.8 7573.58 0.791425 5.91818 0.100825 0.753957 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 1.867766 10.589443 62.794370 111.346674 60.9266 100.757 TBPM_with_dialcohol_dia_029_02-net TBPM dialcohol 2 29 dia 2 close-packed 36.53042 30.13653 36.53042 0.133728 674.369 5042.85 0.8181 6.11765 0.05875 0.439325 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 1.765774 9.844093 55.281637 95.579880 53.5159 85.7358 TBPM_with_dialcohol_dia_029_03-net_max-sym TBPM dialcohol 2 29 dia 3 max-symmetry 16.79071 14.82920 15.82567 0.200592 1514.69 7551.09 0.6902 3.44082 0.14305 0.71314 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 2.427995 13.950202 82.866487 142.895865 80.4385 128.946 TBPM_with_dialcohol_dia_029_03-net TBPM dialcohol 2 29 dia 3 close-packed 33.79336 27.22470 33.73052 0.200592 840.407 4189.64 0.7424 3.70105 0.068225 0.340119 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 2.313078 12.406802 62.359321 103.274132 60.0462 90.8673 TBPM_with_dialcohol_dia_029_04-net_max-sym TBPM dialcohol 2 29 dia 4 max-symmetry 14.66149 13.11738 14.66149 0.267456 2020.78 7555.57 0.58485 2.18672 0.16405 0.613373 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 3.568359 20.790355 110.660913 171.816550 107.093 151.026 TBPM_with_dialcohol_dia_029_04-net TBPM dialcohol 2 29 dia 4 close-packed 29.73707 24.02586 29.69786 0.267456 1007.48 3766.92 0.6643 2.48378 0.07675 0.286963 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 2.947535 15.097756 69.436180 111.058122 66.4886 95.9604 TBPM_with_dialcohol_dia_029_05-net_max-sym TBPM dialcohol 2 29 dia 5 max-symmetry 14.64151 12.62933 14.64151 0.33432 2310.57 6911.26 0.4845 1.44921 0.14365 0.429679 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 5.772709 31.439184 129.992049 183.857726 124.219 152.419 TBPM_with_dialcohol_dia_029_05-net TBPM dialcohol 2 29 dia 5 close-packed 25.76611 20.79393 25.44824 0.33432 1177.5 3522.08 0.586075 1.75304 0.084375 0.252378 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 3.526026 17.923820 76.773347 118.965627 73.2473 101.042 TBPM_with_dialcohol_dia_029_06-net_max-sym TBPM dialcohol 2 29 dia 6 max-symmetry 13.88263 12.66753 13.67273 0.401184 2213.52 5517.47 0.4143 1.03269 0.120175 0.299551 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 6.859064 35.483537 131.410809 179.804384 124.552 144.321 TBPM_with_dialcohol_dia_029_06-net TBPM dialcohol 2 29 dia 6 close-packed 20.34599 16.77076 20.34599 0.401184 1344.14 3350.45 0.50985 1.27086 0.092675 0.231004 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 4.101236 20.710494 84.342280 127.102594 80.241 106.392 TBPM_with_dialcohol_dia_029_07-net_max-sym TBPM dialcohol 2 29 dia 7 max-symmetry 13.72007 12.39006 13.57604 0.468047 2026.96 4330.67 0.3616 0.772571 0.1005 0.214722 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 7.181021 36.284397 128.752954 173.234315 121.572 136.95 TBPM_with_dialcohol_dia_029_07-net TBPM dialcohol 2 29 dia 7 close-packed 15.28641 12.86104 15.28641 0.468047 1513.3 3233.22 0.43525 0.929927 0.1017 0.217286 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 4.787058 23.609495 92.741306 136.344309 87.9542 112.735 TBPM_with_dialcohol_dia_029_08-net_max-sym TBPM dialcohol 2 29 dia 8 max-symmetry 13.20475 12.55469 13.20475 0.534911 1759.53 3289.39 0.32665 0.610662 0.0891 0.16657 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 6.602935 32.846418 119.965386 162.391288 113.362 129.545 TBPM_with_dialcohol_dia_029_08-net TBPM dialcohol 2 29 dia 8 close-packed 14.23561 11.20734 13.30698 0.534911 1677.15 3135.38 0.358825 0.670812 0.10985 0.205361 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 5.529317 27.130600 104.101671 146.049527 98.5724 118.919 TBPM_with_dialcohol_dia_029_09-net_max-sym TBPM dialcohol 2 29 dia 9 max-symmetry 13.32437 12.45781 13.19403 0.601775 1602.9 2663.62 0.309975 0.515101 0.08545 0.141997 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 6.756178 31.658707 110.865725 148.216258 104.11 116.558 TBPM_with_dialcohol_dia_029_09-net TBPM dialcohol 2 29 dia 9 close-packed 13.34066 11.20734 13.14110 0.601775 1793.43 2980.24 0.2819 0.468447 0.0914 0.151884 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 7.358559 34.488283 111.436638 145.972818 104.078 111.485 TBPM_with_dialcohol_dia_029 TBPM dialcohol 2 29 dia 1 none 39.18456 32.71476 39.05056 0.0668639 505.704 7563.18 0.8956 13.3944 0.04985 0.745544 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 1.386369 7.827721 47.347706 85.815945 45.9613 77.9882 TBPM_with_dialcohol_dia_030_02-net_max-sym TBPM dialcohol 2 30 dia 2 max-symmetry 17.43382 14.12350 17.04749 0.193334 1382.69 7151.79 0.70805 3.66231 0.13355 0.690772 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 2.334463 13.141876 78.057049 135.558785 75.7226 122.417 TBPM_with_dialcohol_dia_030_02-net TBPM dialcohol 2 30 dia 2 close-packed 28.65090 24.49263 28.30182 0.193334 892.049 4614.02 0.758775 3.92468 0.084325 0.436162 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 2.854916 14.776566 71.604818 116.494641 68.7499 101.718 TBPM_with_dialcohol_dia_030_03-net_max-sym TBPM dialcohol 2 30 dia 3 max-symmetry 14.75407 12.79361 13.80683 0.290001 1864.72 6430.04 0.5723 1.97344 0.15165 0.522928 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 3.548126 20.072844 109.940527 173.204054 106.392 153.131 TBPM_with_dialcohol_dia_030_03-net TBPM dialcohol 2 30 dia 3 close-packed 26.23019 20.11232 26.23019 0.290001 1075.02 3706.95 0.66245 2.2843 0.09415 0.324654 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 4.704048 22.041049 86.934516 132.228041 82.2305 110.187 TBPM_with_dialcohol_dia_030_04-net_max-sym TBPM dialcohol 2 30 dia 4 max-symmetry 14.41685 12.42275 13.49684 0.386669 1991.64 5150.76 0.47145 1.21926 0.13785 0.356507 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 5.756950 31.073992 137.055801 192.770422 131.299 161.696 TBPM_with_dialcohol_dia_030_04-net TBPM dialcohol 2 30 dia 4 close-packed 22.39989 16.53318 20.70500 0.386669 1251.92 3237.7 0.5663 1.46456 0.102825 0.265925 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 6.769410 29.853879 102.257492 147.462506 95.4881 117.609 TBPM_with_dialcohol_dia_030_05-net TBPM dialcohol 2 30 dia 5 close-packed 17.45466 13.47589 17.45466 0.483336 1430.23 2959.08 0.472025 0.976598 0.107825 0.223085 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 9.243911 37.985950 118.548229 163.048953 109.304 125.063 TBPM_with_dialcohol_dia_030_06-net TBPM dialcohol 2 30 dia 6 close-packed 15.98448 10.68302 15.58026 0.580003 1589.07 2739.76 0.38125 0.657324 0.1127 0.194309 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 11.828887 47.149572 136.950991 178.344714 125.122 131.195 TBPM_with_dialcohol_dia_030_07-net TBPM dialcohol 2 30 dia 7 close-packed 12.85139 10.68302 12.81179 0.67667 1732.86 2560.86 0.28945 0.427756 0.0997 0.147339 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 15.242201 59.793355 154.383773 185.627046 139.142 125.834 TBPM_with_dialcohol_dia_030_08-net TBPM dialcohol 2 30 dia 8 close-packed 11.78839 10.68302 11.78795 0.773337 1492.61 1930.08 0.222175 0.287294 0.07555 0.0976935 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 19.320491 70.118036 151.651922 174.901569 132.331 104.784 TBPM_with_dialcohol_dia_030 TBPM dialcohol 2 30 dia 1 none 31.95297 27.70796 31.75904 0.0966672 691.697 7155.45 0.853375 8.82797 0.07195 0.744307 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 1.598451 8.922735 53.720824 95.937862 52.1224 87.0151 TBPM_with_dialcohol_dia_031 TBPM dialcohol 2 31 dia 1 none 21.78680 16.76993 21.54993 0.191054 1324.07 6930.38 0.721275 3.77525 0.12975 0.679129 Oc1ccc2c(c1O)oc1c(c2=O)ccc(c1O)O 2.812898 14.997643 81.573202 136.237139 78.7603 121.239 TBPM_with_dialcohol_dia_032_02-net_max-sym TBPM dialcohol 2 32 dia 2 max-symmetry 13.78251 10.05855 11.93593 0.319888 2059.79 6439.12 0.51065 1.59634 0.158525 0.495564 Oc1c(cccc1O)C=N[C@@H]1CCCC[C@@H]1N=Cc1cccc(c1O)O 3.957132 22.192287 116.013558 175.998881 112.056 153.807 TBPM_with_dialcohol_dia_032_02-net TBPM dialcohol 2 32 dia 2 close-packed 17.51315 12.29072 13.80253 0.319888 1770.92 5536.07 0.53445 1.67074 0.1351 0.422336 Oc1c(cccc1O)C=N[C@@H]1CCCC[C@@H]1N=Cc1cccc(c1O)O 4.445947 23.589727 106.795219 159.284209 102.349 135.694 TBPM_with_dialcohol_dia_032 TBPM dialcohol 2 32 dia 1 none 24.14543 18.23174 23.58719 0.159944 1103.73 6900.71 0.7491 4.68352 0.105325 0.658512 Oc1c(cccc1O)C=N[C@@H]1CCCC[C@@H]1N=Cc1cccc(c1O)O 2.219084 12.151098 67.318783 114.348739 65.0997 102.198 TBPM_with_dialcohol_dia_033_02-net_max-sym TBPM dialcohol 2 33 dia 2 max-symmetry 19.83380 15.66431 19.35135 0.147591 1085.08 7351.98 0.777375 5.2671 0.1146 0.776472 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 1.963541 11.142727 66.887396 118.895670 64.9239 107.753 TBPM_with_dialcohol_dia_033_02-net TBPM dialcohol 2 33 dia 2 close-packed 31.99708 26.03707 31.20607 0.147591 753.098 5102.61 0.805025 5.45445 0.06985 0.473269 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 2.245396 12.195520 63.864579 106.995543 61.6192 94.8 TBPM_with_dialcohol_dia_033_03-net_max-sym TBPM dialcohol 2 33 dia 3 max-symmetry 17.22774 14.20845 16.68787 0.221386 1627.88 7353.14 0.664725 3.00256 0.165425 0.747225 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 2.641324 15.163945 91.683717 156.509367 89.0424 141.345 TBPM_with_dialcohol_dia_033_03-net TBPM dialcohol 2 33 dia 3 close-packed 28.05721 23.22933 28.05721 0.221386 963.001 4349.88 0.721575 3.25935 0.083575 0.377508 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 3.446838 17.574271 78.461804 123.592245 75.015 106.018 TBPM_with_dialcohol_dia_033_04-net_max-sym TBPM dialcohol 2 33 dia 4 max-symmetry 15.72693 12.91429 14.72211 0.295181 2167.51 7342.97 0.555525 1.88198 0.164425 0.557031 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 4.302963 24.669339 125.639280 187.686931 121.336 163.018 TBPM_with_dialcohol_dia_033_04-net TBPM dialcohol 2 33 dia 4 close-packed 23.88898 19.59615 22.87880 0.295181 1173.43 3975.27 0.6366 2.15664 0.0961 0.325563 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 4.673554 23.276741 93.310704 139.883736 88.6372 116.607 TBPM_with_dialcohol_dia_033_05-net_max-sym TBPM dialcohol 2 33 dia 5 max-symmetry 14.61501 12.78906 14.56829 0.368976 2384.12 6461.45 0.4514 1.22338 0.128275 0.347651 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 6.131065 34.194130 145.542959 201.384425 139.412 167.19 TBPM_with_dialcohol_dia_033_05-net TBPM dialcohol 2 33 dia 5 close-packed 19.17428 14.69990 19.17428 0.368976 1385.92 3756.12 0.5551 1.50443 0.108925 0.295209 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 6.003848 28.981105 108.608286 157.015178 102.604 128.034 TBPM_with_dialcohol_dia_033_06-net_max-sym TBPM dialcohol 2 33 dia 6 max-symmetry 13.86033 12.66793 13.86033 0.442772 2006.08 4530.73 0.388125 0.87658 0.115875 0.261704 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 6.730505 35.917758 141.219160 190.922804 134.489 155.005 TBPM_with_dialcohol_dia_033_06-net TBPM dialcohol 2 33 dia 6 close-packed 17.51202 12.09876 17.30081 0.442772 1594.81 3601.89 0.4746 1.07188 0.11995 0.270907 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 7.422914 35.037026 126.016710 175.804649 118.594 140.768 TBPM_with_dialcohol_dia_033_07-net_max-sym TBPM dialcohol 2 33 dia 7 max-symmetry 13.77880 12.42933 13.74861 0.516567 1771.4 3429.17 0.35665 0.690423 0.1058 0.204814 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 8.488546 41.432890 140.093438 182.105904 131.605 140.673 TBPM_with_dialcohol_dia_033_07-net TBPM dialcohol 2 33 dia 7 close-packed 15.18564 12.09876 14.81759 0.516567 1799.69 3483.94 0.39115 0.75721 0.116475 0.225479 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 9.216477 43.353028 145.831785 189.618605 136.615 146.266 TBPM_with_dialcohol_dia_033 TBPM dialcohol 2 33 dia 1 none 35.80112 29.14774 35.76823 0.0737953 542.433 7350.51 0.8875 12.0265 0.057425 0.778166 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 1.433889 8.047467 49.140990 88.943682 47.7071 80.8962 TBPM_with_dialcohol_dia_034_02-net_max-sym TBPM dialcohol 2 34 dia 2 max-symmetry 25.59176 22.26682 25.18247 0.0842264 658.356 7816.5 0.8681 10.3067 0.0691 0.820407 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.395112 8.030536 48.750666 89.014666 47.3556 80.9841 TBPM_with_dialcohol_dia_034_02-net TBPM dialcohol 2 34 dia 2 close-packed 48.66867 39.36950 48.09597 0.0842264 448.033 5319.38 0.887775 10.5403 0.043875 0.520917 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.382071 7.935987 46.265825 82.934136 44.8838 74.9981 TBPM_with_dialcohol_dia_034_03-net_max-sym TBPM dialcohol 2 34 dia 3 max-symmetry 22.95724 19.77285 21.55046 0.12634 987.847 7818.97 0.803125 6.35687 0.10185 0.80616 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.624793 9.502536 57.502756 104.133878 55.878 94.6313 TBPM_with_dialcohol_dia_034_03-net TBPM dialcohol 2 34 dia 3 close-packed 43.50317 35.42594 43.50317 0.12634 566.864 4486.82 0.8406 6.65349 0.051725 0.409412 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.703461 9.586641 51.890728 89.729255 50.1873 80.1426 TBPM_with_dialcohol_dia_034_04-net_max-sym TBPM dialcohol 2 34 dia 4 max-symmetry 22.79731 19.17332 21.81955 0.168453 1315.74 7810.7 0.73735 4.37719 0.135975 0.807199 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.914972 11.452738 69.241467 122.557899 67.3265 111.105 TBPM_with_dialcohol_dia_034_04-net TBPM dialcohol 2 34 dia 4 close-packed 38.08753 32.51560 38.08753 0.168453 683.842 4059.54 0.7935 4.71052 0.059275 0.351879 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.055522 11.404051 57.426595 96.489884 55.3711 85.0858 TBPM_with_dialcohol_dia_034_05-net_max-sym TBPM dialcohol 2 34 dia 5 max-symmetry 21.42902 19.37337 21.29098 0.210566 1644.11 7808.05 0.673425 3.19816 0.156275 0.742166 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.515403 14.970259 83.145453 137.464662 80.63 122.494 TBPM_with_dialcohol_dia_034_05-net TBPM dialcohol 2 34 dia 5 close-packed 32.94382 29.32817 32.87903 0.210566 802.145 3809.47 0.748375 3.55411 0.06755 0.320802 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.427420 13.195582 63.067126 103.287161 60.6397 90.0916 TBPM_with_dialcohol_dia_034_06-net_max-sym TBPM dialcohol 2 34 dia 6 max-symmetry 20.19426 19.20421 19.85315 0.252679 1952.85 7728.57 0.607475 2.40413 0.140425 0.555744 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.892659 21.726124 99.988755 152.521559 96.0961 130.795 TBPM_with_dialcohol_dia_034_06-net TBPM dialcohol 2 34 dia 6 close-packed 29.96817 25.27674 28.52797 0.252679 920.112 3641.42 0.701075 2.77456 0.074325 0.294148 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.793685 14.998616 68.612698 109.987380 65.819 94.9888 TBPM_with_dialcohol_dia_034_07-net_max-sym TBPM dialcohol 2 34 dia 7 max-symmetry 19.96144 19.22092 19.44171 0.294793 2019.68 6851.18 0.5503 1.86674 0.120425 0.408508 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.429781 24.146112 105.323019 156.457779 100.893 132.312 TBPM_with_dialcohol_dia_034_07-net TBPM dialcohol 2 34 dia 7 close-packed 26.72431 21.39105 26.58570 0.294793 1039.28 3525.45 0.6537 2.21749 0.082625 0.280282 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.168925 16.828289 74.296463 116.731167 71.1275 99.9029 TBPM_with_dialcohol_dia_034_08-net_max-sym TBPM dialcohol 2 34 dia 8 max-symmetry 19.85164 19.17332 19.52942 0.336906 1781.18 5286.88 0.508975 1.51073 0.111025 0.329543 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.357862 23.539396 101.456177 149.985728 97.0983 126.446 TBPM_with_dialcohol_dia_034_08-net TBPM dialcohol 2 34 dia 8 close-packed 24.38771 19.31741 22.69311 0.336906 1157.68 3436.21 0.6063 1.79961 0.0902 0.267731 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.564607 18.614479 79.890454 123.616031 76.3258 105.002 TBPM_with_dialcohol_dia_034_09-net_max-sym TBPM dialcohol 2 34 dia 9 max-symmetry 19.85631 19.06597 19.81265 0.379019 1631.97 4305.78 0.483475 1.2756 0.1042 0.27492 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.225259 22.675783 97.703379 145.049549 93.4781 122.374 TBPM_with_dialcohol_dia_034_09-net TBPM dialcohol 2 34 dia 9 close-packed 23.06807 17.44943 21.11285 0.379019 1274.9 3363.69 0.561025 1.4802 0.0984 0.259618 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.966359 20.460846 85.842167 131.040430 81.8758 110.58 TBPM_with_dialcohol_dia_034_10-net_max-sym TBPM dialcohol 2 34 dia 10 max-symmetry 19.52655 19.10009 19.43375 0.421132 1531.44 3636.47 0.467875 1.11099 0.100875 0.239533 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.412778 22.989139 94.830125 139.613298 90.4173 116.624 TBPM_with_dialcohol_dia_034_10-net TBPM dialcohol 2 34 dia 10 close-packed 21.53015 17.44943 21.49693 0.421132 1392.77 3307.21 0.51355 1.21945 0.1036 0.246003 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.413366 22.556774 92.804159 138.917027 88.3908 116.36 TBPM_with_dialcohol_dia_034_11-net_max-sym TBPM dialcohol 2 34 dia 11 max-symmetry 19.44169 19.09505 19.24280 0.463245 1459.1 3149.74 0.4547 0.981553 0.0984 0.212414 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.744290 24.423648 96.802862 140.424917 92.0586 116.001 TBPM_with_dialcohol_dia_034_11-net TBPM dialcohol 2 34 dia 11 close-packed 21.02794 17.44943 20.54844 0.463245 1473.21 3180.19 0.468925 1.01226 0.100325 0.21657 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 5.023266 25.392913 99.007439 143.548361 93.9842 118.155 TBPM_with_dialcohol_dia_034 TBPM dialcohol 2 34 dia 1 none 52.54194 43.45084 52.42320 0.0421132 327.999 7788.5 0.9338 22.1736 0.0343 0.814471 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.150255 6.586477 40.533087 75.150768 39.3828 68.5643 TBPM_with_dialcohol_dia_035_02-net_max-sym TBPM dialcohol 2 35 dia 2 max-symmetry 25.90197 18.46176 25.79506 0.118984 901.651 7577.93 0.810075 6.80828 0.0915 0.769012 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 1.689525 9.610060 56.877758 101.637500 55.1882 92.0274 TBPM_with_dialcohol_dia_035_02-net TBPM dialcohol 2 35 dia 2 close-packed 37.45486 30.34385 37.45486 0.118984 649.509 5458.8 0.834475 7.01335 0.05835 0.490403 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 1.925622 10.581086 55.801957 95.234292 53.8763 84.6532 TBPM_with_dialcohol_dia_035_03-net_max-sym TBPM dialcohol 2 35 dia 3 max-symmetry 21.19086 16.89995 21.19081 0.178476 1343.6 7528.19 0.71635 4.01371 0.132275 0.741137 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 2.105530 12.174312 71.421974 125.098280 69.3164 112.924 TBPM_with_dialcohol_dia_035_03-net TBPM dialcohol 2 35 dia 3 close-packed 34.93015 26.71002 34.76907 0.178476 829.131 4645.62 0.767875 4.3024 0.071375 0.399914 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 2.663232 14.326355 66.703610 107.848049 64.0404 93.5217 TBPM_with_dialcohol_dia_035_04-net_max-sym TBPM dialcohol 2 35 dia 4 max-symmetry 18.49568 15.71224 18.39764 0.237968 1736.51 7297.27 0.62585 2.62998 0.153475 0.64494 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 2.698906 15.964682 90.262161 148.764117 87.5633 132.799 TBPM_with_dialcohol_dia_035_05-net_max-sym TBPM dialcohol 2 35 dia 5 max-symmetry 17.99052 15.06083 17.97480 0.29746 2096.91 7049.4 0.5383 1.80966 0.1366 0.459222 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 4.206018 23.894920 113.373639 169.791463 109.168 145.897 TBPM_with_dialcohol_dia_035_06-net_max-sym TBPM dialcohol 2 35 dia 6 max-symmetry 16.37882 15.63603 16.36278 0.356952 2086.25 5844.64 0.462975 1.29702 0.116125 0.325324 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 5.692749 29.924345 121.884011 173.243627 116.191 143.319 TBPM_with_dialcohol_dia_035_07-net_max-sym TBPM dialcohol 2 35 dia 7 max-symmetry 16.80906 14.88559 16.80900 0.416444 1842.91 4425.34 0.421 1.01094 0.102875 0.247032 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 6.834306 32.715563 121.412757 167.813836 114.578 135.098 TBPM_with_dialcohol_dia_035 TBPM dialcohol 2 35 dia 1 none 41.10574 34.05348 40.58421 0.0594919 451.772 7593.83 0.90475 15.2079 0.045775 0.769432 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 1.294420 7.344455 44.477368 81.101035 43.1829 73.7566 TBPM_with_dialcohol_dia_036 TBPM dialcohol 2 36 dia 1 none 24.63805 20.62988 24.17661 0.179007 1123.84 6278.22 0.746575 4.17066 0.104425 0.583359 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 2.363904 13.024872 71.000687 119.569370 68.6368 106.544 TBPM_with_dialcohol_dia_037_02-net_max-sym TBPM dialcohol 2 37 dia 2 max-symmetry 14.98486 9.84277 14.97526 0.323847 2064.34 6374.42 0.5114 1.57914 0.1535 0.473989 Oc1c(cccc1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(c1O)O 4.200511 23.306884 120.151414 179.771247 115.951 156.464 TBPM_with_dialcohol_dia_037_02-net TBPM dialcohol 2 37 dia 2 close-packed 18.06282 12.71530 18.06282 0.323847 1811.64 5594.12 0.532 1.64275 0.131375 0.40567 Oc1c(cccc1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(c1O)O 4.854452 24.893379 106.462184 157.690414 101.608 132.797 TBPM_with_dialcohol_dia_037_03-net_max-sym TBPM dialcohol 2 37 dia 3 max-symmetry 10.58387 8.72703 10.02587 0.485771 2409.22 4959.58 0.31575 0.649998 0.107575 0.221452 Oc1c(cccc1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(c1O)O 8.110395 41.749520 149.984579 190.308487 141.874 148.559 TBPM_with_dialcohol_dia_037 TBPM dialcohol 2 37 dia 1 none 23.95648 18.44287 23.95648 0.161924 1132.86 6996.24 0.7474 4.61576 0.106225 0.656019 Oc1c(cccc1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(c1O)O 2.281684 12.571344 69.242199 116.763872 66.9605 104.193 TBPM_with_dialcohol_dia_038_02-net_max-sym TBPM dialcohol 2 38 dia 2 max-symmetry 26.00864 20.83174 26.00864 0.0977677 744.868 7618.76 0.84575 8.65061 0.0775 0.792695 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 1.506533 8.657080 52.187853 94.168757 50.6813 85.5117 TBPM_with_dialcohol_dia_038_02-net TBPM dialcohol 2 38 dia 2 close-packed 42.59369 34.78266 42.48919 0.0977677 553.529 5661.68 0.861925 8.81605 0.050975 0.521389 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 1.552900 8.817061 49.819951 87.429828 48.2671 78.6128 TBPM_with_dialcohol_dia_038_03-net_max-sym TBPM dialcohol 2 38 dia 3 max-symmetry 23.42536 18.98776 22.63076 0.146652 1116.76 7615.09 0.7725 5.26759 0.113975 0.777182 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 1.801541 10.599806 63.308711 112.977651 61.5072 102.378 TBPM_with_dialcohol_dia_038_04-net_max-sym TBPM dialcohol 2 38 dia 4 max-symmetry 21.56955 18.39966 21.08366 0.195535 1440.27 7365.75 0.69845 3.57199 0.1384 0.7078 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 2.226212 13.262053 78.351443 134.084053 76.1252 120.822 TBPM_with_dialcohol_dia_038_05-net_max-sym TBPM dialcohol 2 38 dia 5 max-symmetry 20.36708 18.23761 20.36702 0.244419 1737.26 7107.72 0.63025 2.57856 0.150075 0.614006 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 3.199770 18.365253 94.488853 150.663013 91.2891 132.298 TBPM_with_dialcohol_dia_038_06-net_max-sym TBPM dialcohol 2 38 dia 6 max-symmetry 19.51607 18.31153 19.03684 0.293303 1984.32 6765.42 0.55925 1.90673 0.1454 0.495733 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 4.847903 25.844368 111.249109 164.762127 106.401 138.918 TBPM_with_dialcohol_dia_038_07-net_max-sym TBPM dialcohol 2 38 dia 7 max-symmetry 19.45131 18.26423 19.45131 0.342187 2044.04 5973.45 0.4981 1.45564 0.12715 0.371581 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 5.072733 27.195928 113.048185 163.175973 107.975 135.98 TBPM_with_dialcohol_dia_038_08-net_max-sym TBPM dialcohol 2 38 dia 8 max-symmetry 18.89422 18.26006 18.89422 0.391071 1973.43 5046.22 0.446525 1.1418 0.1153 0.294832 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 4.971710 26.506368 107.666166 154.300742 102.694 127.794 TBPM_with_dialcohol_dia_038_09-net_max-sym TBPM dialcohol 2 38 dia 9 max-symmetry 18.86836 18.07970 18.86836 0.439955 1828.35 4155.77 0.41685 0.947484 0.10705 0.243321 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 5.961916 29.152940 106.894419 150.440360 100.933 121.287 TBPM_with_dialcohol_dia_038 TBPM dialcohol 2 38 dia 1 none 46.47435 39.86884 46.47435 0.0488838 372.297 7615.95 0.922775 18.8769 0.03885 0.794741 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 1.205024 6.945098 42.153736 77.707014 40.9487 70.7619 TBPM_with_dialcohol_dia_039_02-net_max-sym TBPM dialcohol 2 39 dia 2 max-symmetry 24.14064 18.86585 24.09289 0.117862 907.261 7697.66 0.8145 6.91063 0.092275 0.782908 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 1.703146 9.799259 58.037695 103.686046 56.3345 93.8868 TBPM_with_dialcohol_dia_039_02-net TBPM dialcohol 2 39 dia 2 close-packed 39.71328 31.46593 38.99006 0.117862 594.488 5043.94 0.84525 7.17153 0.055425 0.470254 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 1.679469 9.522721 53.453201 92.893150 51.7737 83.3704 TBPM_with_dialcohol_dia_039_03-net_max-sym TBPM dialcohol 2 39 dia 3 max-symmetry 20.02045 18.85308 20.02045 0.176793 1359.37 7689.05 0.7257 4.10481 0.12835 0.725991 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 2.150446 12.537819 74.404704 129.141531 72.2543 116.604 TBPM_with_dialcohol_dia_039_03-net TBPM dialcohol 2 39 dia 3 close-packed 37.39172 27.31777 37.13762 0.176793 721.088 4078.72 0.782725 4.42736 0.062525 0.353663 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 2.069963 11.564854 60.504069 101.148070 58.4341 89.5832 TBPM_with_dialcohol_dia_039_04-net_max-sym TBPM dialcohol 2 39 dia 4 max-symmetry 17.77753 17.06749 17.71503 0.235724 1730.57 7341.52 0.631125 2.67739 0.1425 0.604521 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 3.003719 17.676415 94.424267 152.198341 91.4205 134.522 TBPM_with_dialcohol_dia_039_04-net TBPM dialcohol 2 39 dia 4 close-packed 33.15186 24.70961 32.75377 0.235724 843.734 3579.33 0.7219 3.06248 0.068825 0.291973 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 2.485981 13.712469 67.368911 109.020311 64.8829 95.3078 TBPM_with_dialcohol_dia_039_05-net_max-sym TBPM dialcohol 2 39 dia 5 max-symmetry 17.75316 17.21157 17.75316 0.294655 1985.39 6738.03 0.552175 1.87397 0.1419 0.481581 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 4.845212 25.952694 112.031248 167.119998 107.186 141.167 TBPM_with_dialcohol_dia_039_05-net TBPM dialcohol 2 39 dia 5 close-packed 29.70880 21.42257 28.74887 0.294655 966.641 3280.59 0.66325 2.25094 0.078225 0.26548 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 2.897719 15.945929 74.381645 116.999457 71.4839 101.054 TBPM_with_dialcohol_dia_039_06-net_max-sym TBPM dialcohol 2 39 dia 6 max-symmetry 17.71503 16.22348 17.71503 0.353586 2016.09 5701.85 0.4784 1.353 0.120625 0.341148 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 5.990461 30.032850 117.625153 169.350697 111.635 139.318 TBPM_with_dialcohol_dia_039_06-net TBPM dialcohol 2 39 dia 6 close-packed 25.47090 18.11165 24.75844 0.353586 1093.41 3092.36 0.6021 1.70284 0.08595 0.243081 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 3.367910 18.255391 81.428809 125.172844 78.0609 106.917 TBPM_with_dialcohol_dia_039_07-net TBPM dialcohol 2 39 dia 7 close-packed 21.96970 16.32341 21.93865 0.412516 1213.47 2941.62 0.540775 1.31092 0.0928 0.224961 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 3.838196 20.558697 88.557695 133.629667 84.7195 113.071 TBPM_with_dialcohol_dia_039_08-net TBPM dialcohol 2 39 dia 8 close-packed 19.43556 16.30789 19.42031 0.471447 1336.56 2835.02 0.48025 1.01867 0.098475 0.208878 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 4.346628 22.959865 96.872570 142.940216 92.5259 119.98 TBPM_with_dialcohol_dia_039_09-net TBPM dialcohol 2 39 dia 9 close-packed 17.79607 16.30789 17.79607 0.530378 1442.32 2719.42 0.418625 0.789295 0.09695 0.182794 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 5.064788 26.274310 106.402653 150.995220 101.338 124.721 TBPM_with_dialcohol_dia_039_10-net TBPM dialcohol 2 39 dia 10 close-packed 16.97350 16.28265 16.97350 0.589309 1432.96 2431.59 0.364625 0.618733 0.086525 0.146824 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 5.995363 29.862372 110.208534 150.790439 104.213 120.928 TBPM_with_dialcohol_dia_039 TBPM dialcohol 2 39 dia 1 none 42.17360 35.72031 42.17360 0.0589309 453.065 7688.06 0.90795 15.407 0.045525 0.772515 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 1.310796 7.450819 45.073552 82.171119 43.7628 74.7203 TBPM_with_dialcohol_dia_040_02-net_max-sym TBPM dialcohol 2 40 dia 2 max-symmetry 25.90197 18.46176 25.79506 0.118984 901.651 7577.93 0.810075 6.80828 0.0915 0.769012 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.684354 9.582134 56.876120 101.637076 55.1918 92.0549 TBPM_with_dialcohol_dia_040_02-net TBPM dialcohol 2 40 dia 2 close-packed 37.45486 30.34385 37.45486 0.118984 649.509 5458.8 0.834475 7.01335 0.05835 0.490403 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.920498 10.550844 55.836288 95.277338 53.9158 84.7265 TBPM_with_dialcohol_dia_040_03-net_max-sym TBPM dialcohol 2 40 dia 3 max-symmetry 21.19086 16.89995 21.19081 0.178476 1343.6 7528.19 0.71635 4.01371 0.132275 0.741137 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.099421 12.172944 71.501424 125.116756 69.402 112.944 TBPM_with_dialcohol_dia_040_03-net TBPM dialcohol 2 40 dia 3 close-packed 34.93015 26.71002 34.76907 0.178476 829.131 4645.62 0.767875 4.3024 0.071375 0.399914 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.678221 14.338257 66.633560 107.852264 63.9553 93.514 TBPM_with_dialcohol_dia_040_04-net_max-sym TBPM dialcohol 2 40 dia 4 max-symmetry 18.49568 15.71224 18.39764 0.237968 1736.51 7297.27 0.62585 2.62998 0.153475 0.64494 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.700982 15.996902 90.289554 148.693765 87.5886 132.697 TBPM_with_dialcohol_dia_040_05-net_max-sym TBPM dialcohol 2 40 dia 5 max-symmetry 17.99052 15.06083 17.97480 0.29746 2096.91 7049.4 0.5383 1.80966 0.1366 0.459222 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 4.226855 23.912494 113.474419 169.892814 109.248 145.98 TBPM_with_dialcohol_dia_040_06-net_max-sym TBPM dialcohol 2 40 dia 6 max-symmetry 16.37882 15.63603 16.36278 0.356952 2086.25 5844.64 0.462975 1.29702 0.116125 0.325324 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 5.637478 29.943269 121.813532 173.161192 116.176 143.218 TBPM_with_dialcohol_dia_040_07-net_max-sym TBPM dialcohol 2 40 dia 7 max-symmetry 16.80906 14.88559 16.80900 0.416444 1842.91 4425.34 0.421 1.01094 0.102875 0.247032 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 6.830483 32.714515 121.418955 167.889818 114.588 135.175 TBPM_with_dialcohol_dia_040 TBPM dialcohol 2 40 dia 1 none 41.10574 34.05348 40.58421 0.0594919 451.772 7593.83 0.90475 15.2079 0.045775 0.769432 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.289508 7.381298 44.453222 81.097510 43.1637 73.7162 TBPM_with_dialcohol_dia_041_02-net_max-sym TBPM dialcohol 2 41 dia 2 max-symmetry 22.99955 19.30980 22.12110 0.0919326 758.705 8252.84 0.84715 9.2149 0.0798 0.868027 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.510176 8.643964 52.436084 95.215188 50.9259 86.5712 TBPM_with_dialcohol_dia_041_02-net TBPM dialcohol 2 41 dia 2 close-packed 42.16522 34.77756 42.16522 0.0919326 528.799 5752.03 0.865025 9.40934 0.0483 0.525385 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.477326 8.339604 48.715754 86.684235 47.2384 78.3446 TBPM_with_dialcohol_dia_041_03-net_max-sym* TBPM dialcohol 2 41 dia 3 max-symmetry 20.07152 18.42361 20.07152 0.137899 1137.43 8248.29 0.772575 5.60248 0.117525 0.852255 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.805207 10.496453 63.227245 113.868269 61.422 103.372 TBPM_with_dialcohol_dia_041_03-net TBPM dialcohol 2 41 dia 3 close-packed 37.66780 29.97027 37.22277 0.137899 667.81 4842.75 0.8089 5.86589 0.057975 0.420417 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.719963 9.689096 54.276309 93.866625 52.5563 84.1775 TBPM_with_dialcohol_dia_041_04-net_max-sym* TBPM dialcohol 2 41 dia 4 max-symmetry 20.00406 18.25041 19.46147 0.183865 1517.79 8254.89 0.69795 3.79599 0.1471 0.800043 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.199400 12.925162 79.505123 138.708979 77.3057 125.784 TBPM_with_dialcohol_dia_041_04-net* TBPM dialcohol 2 41 dia 4 close-packed 32.08029 25.53562 31.89191 0.183865 809.05 4400.23 0.7529 4.09485 0.0681 0.37038 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.957643 10.825348 60.230505 100.213686 58.2729 89.3883 TBPM_with_dialcohol_dia_041_05-net_max-sym* TBPM dialcohol 2 41 dia 5 max-symmetry 19.16325 18.40405 18.95359 0.229831 1780.61 7747.45 0.626725 2.72689 0.135 0.587387 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 3.000671 17.601318 96.151860 155.476049 93.1512 137.875 TBPM_with_dialcohol_dia_041_05-net* TBPM dialcohol 2 41 dia 5 close-packed 26.81745 22.09351 26.73976 0.229831 948.959 4128.93 0.695775 3.02733 0.077325 0.336442 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.215561 12.551061 65.766896 107.673870 63.5513 95.1228 TBPM_with_dialcohol_dia_041_06-net_max-sym* TBPM dialcohol 2 41 dia 6 max-symmetry 19.43001 18.08946 18.51095 0.275798 1876.9 6805.34 0.5681 2.05984 0.114575 0.415431 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 3.857632 22.839826 112.630656 168.071880 108.773 145.232 TBPM_with_dialcohol_dia_041_06-net* TBPM dialcohol 2 41 dia 6 close-packed 21.89977 19.12632 21.88811 0.275798 1089.08 3948.83 0.638175 2.31392 0.0851 0.308559 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.535720 14.146615 71.146266 113.915878 68.6105 99.7693 TBPM_with_dialcohol_dia_041_07-net_max-sym* TBPM dialcohol 2 41 dia 7 max-symmetry 18.99474 18.17764 18.61424 0.321764 1684.24 5234.4 0.528125 1.64134 0.112625 0.350024 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 4.534202 26.264391 116.252208 167.526124 111.718 141.262 TBPM_with_dialcohol_dia_041_07-net* TBPM dialcohol 2 41 dia 7 close-packed 18.45587 16.44752 18.45587 0.321764 1229.53 3821.21 0.582475 1.81026 0.094075 0.292373 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.627007 15.383136 75.976167 122.628744 73.3492 107.246 TBPM_with_dialcohol_dia_041_08-net_max-sym* TBPM dialcohol 2 41 dia 8 max-symmetry 18.58604 17.99745 18.27222 0.36773 1550 4215.04 0.50565 1.37506 0.1075 0.292334 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 5.670483 30.315734 125.200935 175.475938 119.53 145.16 TBPM_with_dialcohol_dia_041_08-net* TBPM dialcohol 2 41 dia 8 close-packed 18.05122 15.92633 17.30626 0.36773 1369.16 3723.26 0.52715 1.43352 0.102025 0.277445 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.955683 16.565933 83.419317 130.961613 80.4636 114.396 TBPM_with_dialcohol_dia_041_09-net_max-sym* TBPM dialcohol 2 41 dia 9 max-symmetry 18.44072 18.11012 18.43858 0.413697 1456.32 3520.27 0.491825 1.18885 0.103275 0.249639 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 6.840395 35.911527 135.761595 185.156488 128.921 149.245 TBPM_with_dialcohol_dia_041_09-net* TBPM dialcohol 2 41 dia 9 close-packed 17.25160 15.92489 17.03533 0.413697 1496.2 3616.65 0.469075 1.13386 0.10185 0.246195 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 3.679644 19.831292 91.533578 137.742387 87.8539 117.911 TBPM_with_dialcohol_dia_041_10-net TBPM dialcohol 2 41 dia 10 close-packed 16.78488 15.92489 16.67213 0.459663 1422.36 3094.35 0.4272 0.929377 0.08885 0.193294 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 3.430597 19.285742 88.923627 132.757023 85.493 113.471 TBPM_with_dialcohol_dia_041 TBPM dialcohol 2 41 dia 1 none 44.91139 38.53253 44.54627 0.0459663 378.777 8240.32 0.92285 20.0767 0.03855 0.838658 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.205232 6.872744 42.318492 78.082577 41.1133 71.2098 TBPM_with_dialcohol_dia_042_02-net_max-sym TBPM dialcohol 2 42 dia 2 max-symmetry 19.98627 16.43993 19.98627 0.140066 1059.96 7567.55 0.7759 5.53953 0.107725 0.769102 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 1.976513 11.194658 64.497547 112.540042 62.521 101.345 TBPM_with_dialcohol_dia_042_02-net TBPM dialcohol 2 42 dia 2 close-packed 35.04390 27.67262 34.83004 0.140066 774.449 5529.18 0.795925 5.6825 0.06695 0.477989 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 2.557446 12.938562 61.901540 102.441688 59.3441 89.5031 TBPM_with_dialcohol_dia_042_03-net_max-sym* TBPM dialcohol 2 42 dia 3 max-symmetry 16.93948 14.46634 16.53239 0.210099 1572.08 7482.59 0.66845 3.1816 0.146175 0.695744 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 2.590158 14.403817 85.182863 143.926046 82.5927 129.522 TBPM_with_dialcohol_dia_042_03-net* TBPM dialcohol 2 42 dia 3 close-packed 30.24832 22.39555 30.24832 0.210099 1003.62 4776.9 0.707325 3.36663 0.0785 0.373634 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 3.904180 17.477294 75.321934 117.525789 71.4178 100.048 TBPM_with_dialcohol_dia_042_04-net_max-sym* TBPM dialcohol 2 42 dia 4 max-symmetry 17.07190 13.97126 16.96847 0.280132 1868.55 6670.26 0.57155 2.04029 0.145525 0.519488 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 3.954099 22.208850 111.092890 171.571975 107.139 149.363 TBPM_with_dialcohol_dia_042_04-net* TBPM dialcohol 2 42 dia 4 close-packed 24.55508 18.22348 24.45181 0.280132 1234.89 4408.24 0.619575 2.21173 0.09135 0.326096 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 5.016735 23.441722 87.705438 132.790774 82.6887 109.349 TBPM_with_dialcohol_dia_042_05-net_max-sym* TBPM dialcohol 2 42 dia 5 max-symmetry 15.63990 13.94634 15.55515 0.350165 2023.95 5780 0.4864 1.38906 0.134075 0.382891 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 6.368645 32.471435 129.473078 180.302430 123.104 147.831 TBPM_with_dialcohol_dia_042_05-net* TBPM dialcohol 2 42 dia 5 close-packed 18.69072 14.04309 17.94590 0.350165 1463.04 4178.15 0.531525 1.51793 0.104225 0.297646 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 6.530178 27.925475 101.298007 148.130765 94.7678 120.205 TBPM_with_dialcohol_dia_042_06-net_max-sym* TBPM dialcohol 2 42 dia 6 max-symmetry 15.01169 14.26049 14.89793 0.420198 2020 4807.26 0.411975 0.980431 0.112375 0.267434 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 7.785065 39.835645 134.370519 181.881152 126.585 142.046 TBPM_with_dialcohol_dia_042_06-net* TBPM dialcohol 2 42 dia 6 close-packed 16.96614 13.02365 16.42701 0.420198 1673.17 3981.87 0.443175 1.05468 0.10825 0.257617 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 7.351154 34.375527 118.052371 163.353254 110.701 128.978 TBPM_with_dialcohol_dia_042_07-net_max-sym* TBPM dialcohol 2 42 dia 7 max-symmetry 14.56095 13.84408 14.56095 0.490231 1777.14 3625.11 0.360525 0.735419 0.09695 0.197764 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 9.565767 41.511389 125.255304 167.591764 115.69 126.08 TBPM_with_dialcohol_dia_042 TBPM dialcohol 2 42 dia 1 none 38.42822 33.92705 38.16414 0.070033 529.317 7558.11 0.886875 12.6637 0.05305 0.757501 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 1.435751 8.157337 48.219384 86.406748 46.7836 78.2494 TBPM_with_dialcohol_dia_043_02-net_max-sym TBPM dialcohol 2 43 dia 2 max-symmetry 20.97598 19.73794 20.97598 0.155108 1118.91 7213.78 0.762375 4.91513 0.10775 0.694678 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 2.085673 11.779878 67.098489 116.243261 65.0128 104.463 TBPM_with_dialcohol_dia_043_02-net TBPM dialcohol 2 43 dia 2 close-packed 36.69857 30.40701 35.60729 0.155108 721.865 4653.96 0.802225 5.17205 0.063725 0.410843 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 2.338273 12.492167 61.461075 102.169384 59.1228 89.6772 TBPM_with_dialcohol_dia_043_03-net_max-sym* TBPM dialcohol 2 43 dia 3 max-symmetry 20.68090 19.80305 20.68090 0.232662 1630.87 7009.63 0.6448 2.7714 0.1338 0.575084 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 2.746573 15.883028 88.977223 147.980873 86.2306 132.098 TBPM_with_dialcohol_dia_043_03-net TBPM dialcohol 2 43 dia 3 close-packed 32.74887 25.78257 32.74887 0.232662 884.938 3803.54 0.7229 3.10709 0.073325 0.315157 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 3.426054 17.232597 72.649759 114.378075 69.2237 97.1455 TBPM_with_dialcohol_dia_043_04-net* TBPM dialcohol 2 43 dia 4 close-packed 27.43135 22.06063 27.23462 0.310216 1047.38 3376.3 0.644625 2.07799 0.08435 0.271908 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 4.685985 22.322116 83.958271 127.396379 79.2723 105.074 TBPM_with_dialcohol_dia_043_05-net* TBPM dialcohol 2 43 dia 5 close-packed 22.21346 17.26866 22.08808 0.38777 1209.73 3119.73 0.5645 1.45576 0.0936 0.24138 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 6.056420 27.360351 96.075456 138.658060 90.019 111.298 TBPM_with_dialcohol_dia_043_06-net* TBPM dialcohol 2 43 dia 6 close-packed 18.63090 12.89095 18.61312 0.465324 1373.5 2951.72 0.485475 1.04331 0.1027 0.220707 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 7.294591 32.372785 107.136977 151.133199 99.8424 118.76 TBPM_with_dialcohol_dia_043_07-net* TBPM dialcohol 2 43 dia 7 close-packed 16.07811 12.72052 16.07811 0.542878 1536.7 2830.65 0.408375 0.752241 0.1091 0.200966 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 8.031138 37.774134 122.310073 165.478765 114.279 127.705 TBPM_with_dialcohol_dia_043 TBPM dialcohol 2 43 dia 1 none 41.26392 34.15792 41.24634 0.0775539 558.669 7203.62 0.881225 11.3627 0.054225 0.699191 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 1.490670 8.418657 49.411365 88.070704 47.9207 79.652 TBPM_with_dialcohol_dia_044_02-net TBPM dialcohol 2 44 dia 2 close-packed 19.43486 12.68677 19.43486 0.295762 1712.95 5791.65 0.581425 1.96585 0.13925 0.470818 OC(=O)/C=C/c1ccc(c(c1/C(=C\c1ccc(c(c1)O)O)/C(=O)O)O)O 4.053948 21.166331 98.568622 151.944632 94.5147 130.778 TBPM_with_dialcohol_dia_044 TBPM dialcohol 2 44 dia 1 none 23.84091 19.71884 23.03555 0.147881 1074.75 7267.67 0.7715 5.21703 0.103375 0.699042 OC(=O)/C=C/c1ccc(c(c1/C(=C\c1ccc(c(c1)O)O)/C(=O)O)O)O 2.074275 11.349681 64.273511 110.874347 62.1992 99.5247 TBPM_with_dialcohol_dia_045_02-net_max-sym TBPM dialcohol 2 45 dia 2 max-symmetry 24.55349 20.18341 24.22942 0.0990547 814.37 8221.42 0.838275 8.46275 0.0853 0.861141 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.573994 8.979248 54.295778 98.168044 52.7218 89.1888 TBPM_with_dialcohol_dia_045_02-net TBPM dialcohol 2 45 dia 2 close-packed 41.09205 32.69228 40.75871 0.0990547 557.367 5626.86 0.86225 8.70479 0.05355 0.540611 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.713744 9.514366 52.717306 91.698346 51.0036 82.184 TBPM_with_dialcohol_dia_045_03-net_max-sym* TBPM dialcohol 2 45 dia 3 max-symmetry 21.29420 20.31899 21.29420 0.148582 1220.31 8213.03 0.75545 5.0844 0.128075 0.861982 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.912843 10.787644 67.038832 121.080275 65.126 110.293 TBPM_with_dialcohol_dia_045_03-net* TBPM dialcohol 2 45 dia 3 close-packed 36.97474 29.09969 36.88523 0.148582 707.271 4760.14 0.804625 5.41536 0.062825 0.422831 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.381705 12.488446 61.191709 103.017649 58.81 90.5292 TBPM_with_dialcohol_dia_045_04-net_max-sym* TBPM dialcohol 2 45 dia 4 max-symmetry 20.00415 18.40320 20.00415 0.198109 1626.28 8209 0.6727 3.3956 0.1534 0.77432 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.570683 14.607508 85.748551 143.956467 83.1779 129.349 TBPM_with_dialcohol_dia_045_04-net* TBPM dialcohol 2 45 dia 4 close-packed 32.72588 26.25074 32.03998 0.198109 857.528 4328.56 0.7449 3.76005 0.071525 0.361038 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.895349 15.853106 71.104546 113.248435 68.2092 97.3953 TBPM_with_dialcohol_dia_045_05-net_max-sym* TBPM dialcohol 2 45 dia 5 max-symmetry 19.54139 19.11803 19.54139 0.247637 1974.61 7973.82 0.592525 2.39272 0.141825 0.572714 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.766126 21.489980 105.867544 161.456413 102.101 139.966 TBPM_with_dialcohol_dia_045_05-net* TBPM dialcohol 2 45 dia 5 close-packed 27.80024 22.47534 27.68764 0.247637 1007.93 4070.2 0.68895 2.7821 0.0798 0.322246 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.124602 19.427119 79.680879 122.811304 75.5563 103.384 TBPM_with_dialcohol_dia_045_06-net_max-sym* TBPM dialcohol 2 45 dia 6 max-symmetry 20.00416 18.14001 20.00416 0.297164 1995.26 6714.32 0.52845 1.77831 0.1252 0.421316 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.329701 24.934798 112.560591 167.414818 108.231 142.48 TBPM_with_dialcohol_dia_045_06-net* TBPM dialcohol 2 45 dia 6 close-packed 24.14195 18.60054 23.85346 0.297164 1157.89 3896.46 0.63135 2.12458 0.089125 0.299919 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.357466 21.700229 88.799068 134.344113 84.4416 112.644 TBPM_with_dialcohol_dia_045_07-net_max-sym* TBPM dialcohol 2 45 dia 7 max-symmetry 19.16242 18.64077 19.16242 0.346691 1847.24 5328.21 0.4846 1.39779 0.1106 0.319016 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.991124 26.459833 110.477578 159.423780 105.486 132.964 TBPM_with_dialcohol_dia_045_07-net* TBPM dialcohol 2 45 dia 7 close-packed 22.05831 18.14427 22.01549 0.346691 1305 3764.16 0.574375 1.65673 0.09995 0.288297 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.477676 25.753405 97.872700 144.571093 92.395 118.818 TBPM_with_dialcohol_dia_045_08-net_max-sym* TBPM dialcohol 2 45 dia 8 max-symmetry 19.45419 18.12979 19.45419 0.396219 1694.86 4277.59 0.45545 1.14949 0.1046 0.263996 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 6.449211 30.671311 115.473628 162.779707 109.024 132.108 TBPM_with_dialcohol_dia_045_08-net* TBPM dialcohol 2 45 dia 8 close-packed 19.82505 18.14427 19.82505 0.396219 1458.47 3680.97 0.5177 1.3066 0.108825 0.274659 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.982139 29.391903 108.275447 156.827795 102.293 127.436 TBPM_with_dialcohol_dia_045_09-net_max-sym* TBPM dialcohol 2 45 dia 9 max-symmetry 18.75669 18.46506 18.75669 0.445746 1598.41 3585.92 0.43655 0.97937 0.100975 0.22653 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 7.940435 34.615444 121.253355 167.829047 113.313 133.214 TBPM_with_dialcohol_dia_045_09-net* TBPM dialcohol 2 45 dia 9 close-packed 19.21017 18.14427 19.21017 0.445746 1604.25 3599.02 0.4581 1.02772 0.10575 0.237243 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 7.693241 34.165165 121.719307 167.910998 114.026 133.746 TBPM_with_dialcohol_dia_045_10-net_max-sym* TBPM dialcohol 2 45 dia 10 max-symmetry 18.67929 18.14349 18.67926 0.495273 1515.39 3059.71 0.422675 0.853418 0.09615 0.194135 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 8.450273 37.469370 124.004284 168.271937 115.554 130.803 TBPM_with_dialcohol_dia_045_10-net* TBPM dialcohol 2 45 dia 10 close-packed 18.70455 18.13954 18.70333 0.495273 1516.63 3062.21 0.422775 0.85362 0.09605 0.193933 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 8.540508 37.113581 124.438217 168.034147 115.898 130.921 TBPM_with_dialcohol_dia_045 TBPM dialcohol 2 45 dia 1 none 44.63700 36.04944 44.58678 0.0495273 405.649 8190.42 0.9187 18.5494 0.0439 0.886379 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.242303 7.036819 43.231736 79.601111 41.9894 72.5643 TBPM_with_dialcohol_dia_046_02-net_max-sym TBPM dialcohol 2 46 dia 2 max-symmetry 17.44021 15.15905 16.61834 0.173649 1229.43 7080 0.740725 4.26565 0.1271 0.731937 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.179605 12.345289 73.732416 129.426879 71.5528 117.082 TBPM_with_dialcohol_dia_046_02-net TBPM dialcohol 2 46 dia 2 close-packed 30.05188 24.48631 29.93721 0.173649 818.074 4711.08 0.7766 4.47224 0.0745 0.429027 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.079522 11.516704 63.209698 106.846557 61.1302 95.3299 TBPM_with_dialcohol_dia_046_03-net_max-sym TBPM dialcohol 2 46 dia 3 max-symmetry 14.66951 12.54356 14.56206 0.260473 1822.61 6997.28 0.611625 2.34813 0.17485 0.671278 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.139965 18.115670 106.783872 173.287145 103.644 155.171 TBPM_with_dialcohol_dia_046_03-net TBPM dialcohol 2 46 dia 3 close-packed 27.70055 21.32112 27.70055 0.260473 997.78 3830.64 0.6819 2.61793 0.084325 0.323737 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.702506 14.537976 72.279281 116.948043 69.5768 102.41 TBPM_with_dialcohol_dia_046_04-net_max-sym* TBPM dialcohol 2 46 dia 4 max-symmetry 14.32796 11.32991 14.09226 0.347298 2318.25 6675.1 0.490075 1.41111 0.17065 0.491365 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 5.993296 32.856552 141.265163 196.781230 135.272 163.925 TBPM_with_dialcohol_dia_046_04-net TBPM dialcohol 2 46 dia 4 close-packed 23.12215 17.92835 22.63462 0.347298 1179.98 3397.59 0.586575 1.68897 0.09215 0.265334 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.428042 17.784966 81.627144 127.110523 78.1991 109.326 TBPM_with_dialcohol_dia_046_05-net_max-sym* TBPM dialcohol 2 46 dia 5 max-symmetry 12.27279 11.49717 12.27279 0.434122 2505.74 5771.96 0.378 0.870722 0.1303 0.300146 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 10.527149 48.069260 157.422865 202.533405 146.896 154.464 TBPM_with_dialcohol_dia_046_05-net TBPM dialcohol 2 46 dia 5 close-packed 18.35337 14.46780 18.15828 0.434122 1358.34 3128.95 0.493425 1.1366 0.100925 0.232481 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.119837 21.273743 91.591343 137.507851 87.4715 116.234 TBPM_with_dialcohol_dia_046_06-net_max-sym* TBPM dialcohol 2 46 dia 6 max-symmetry 12.45485 10.98911 12.38741 0.520947 2302.5 4419.83 0.2945 0.565317 0.094525 0.181448 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 9.197800 47.780677 152.521186 193.454682 143.323 145.674 TBPM_with_dialcohol_dia_046_06-net TBPM dialcohol 2 46 dia 6 close-packed 15.45949 10.90965 15.29086 0.520947 1540.11 2956.36 0.403425 0.774407 0.10725 0.205875 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.876937 25.155830 103.688941 149.024832 98.812 123.869 TBPM_with_dialcohol_dia_046_07-net_max-sym TBPM dialcohol 2 46 dia 7 max-symmetry 11.51020 11.12029 11.51020 0.607771 1810.29 2978.57 0.2484 0.408706 0.081025 0.133315 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.423551 32.976730 115.874226 150.786826 109.451 117.81 TBPM_with_dialcohol_dia_046_07-net TBPM dialcohol 2 46 dia 7 close-packed 13.69895 10.52422 13.59379 0.607771 1697.07 2792.28 0.312875 0.514791 0.1021 0.167991 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.019305 31.314128 117.556870 155.802484 111.538 124.488 TBPM_with_dialcohol_dia_046_08-net_max-sym TBPM dialcohol 2 46 dia 8 max-symmetry 11.79513 11.12133 11.72046 0.694596 1567.95 2257.36 0.2241 0.322634 0.0737 0.106105 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.581539 33.212341 108.723923 138.083048 102.142 104.871 TBPM_with_dialcohol_dia_046 TBPM dialcohol 2 46 dia 1 none 32.81262 27.68124 32.81262 0.0868245 614.321 7075.43 0.8702 10.0225 0.065225 0.751228 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 1.541765 8.613967 52.156494 93.566258 50.6147 84.9523 TBPM_with_dialcohol_dia_047_02-net_max-sym TBPM dialcohol 2 47 dia 2 max-symmetry 20.59003 17.54577 20.23949 0.113448 913.048 8048.16 0.81015 7.14115 0.098325 0.866696 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 1.665048 9.446480 57.327388 103.339655 55.6623 93.8932 TBPM_with_dialcohol_dia_047_02-net TBPM dialcohol 2 47 dia 2 close-packed 37.94314 30.47243 37.89798 0.113448 633.703 5585.84 0.837525 7.38245 0.059875 0.527774 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 1.904837 10.528550 56.554682 96.933870 54.6498 86.4053 TBPM_with_dialcohol_dia_047_03-net_max-sym TBPM dialcohol 2 47 dia 3 max-symmetry 18.71917 15.61800 18.71917 0.170172 1369.49 8047.66 0.7187 4.22337 0.143475 0.843117 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.092408 12.043659 73.212987 129.573963 71.1206 117.53 TBPM_with_dialcohol_dia_047_03-net TBPM dialcohol 2 47 dia 3 close-packed 31.98825 26.60783 31.65485 0.170172 809.827 4758.87 0.770075 4.52527 0.07315 0.429859 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.803508 14.611232 68.150314 110.417983 65.3468 95.8068 TBPM_with_dialcohol_dia_047_04-net_max-sym TBPM dialcohol 2 47 dia 4 max-symmetry 17.32706 15.41204 17.25343 0.226896 1825.52 8045.63 0.6219 2.7409 0.1657 0.73029 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.951936 17.101157 95.660697 155.268767 92.7088 138.168 TBPM_with_dialcohol_dia_047_04-net TBPM dialcohol 2 47 dia 4 close-packed 26.17518 23.41354 26.17518 0.226896 986.717 4348.76 0.70045 3.08709 0.084325 0.371646 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 3.719248 18.817733 79.856919 123.829415 76.1377 105.012 TBPM_with_dialcohol_dia_047_05-net_max-sym TBPM dialcohol 2 47 dia 5 max-symmetry 17.40170 15.44890 17.34431 0.28362 2208.13 7785.53 0.531125 1.87266 0.139975 0.49353 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 4.807082 26.963734 119.131651 174.338504 114.325 147.375 TBPM_with_dialcohol_dia_047_05-net* TBPM dialcohol 2 47 dia 5 close-packed 21.69991 18.36373 21.32147 0.28362 1164.71 4106.58 0.63175 2.22745 0.09495 0.334779 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 4.690688 22.928623 91.733316 137.871517 87.0426 114.943 TBPM_with_dialcohol_dia_047_06-net_max-sym* TBPM dialcohol 2 47 dia 6 max-symmetry 15.96584 15.35881 15.96255 0.340344 2111.64 6204.42 0.461875 1.35708 0.114 0.334955 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 5.365255 29.661834 119.780010 169.610473 114.415 139.949 TBPM_with_dialcohol_dia_047_06-net* TBPM dialcohol 2 47 dia 6 close-packed 20.61869 15.44389 20.61869 0.340344 1342.52 3944.6 0.565225 1.66074 0.107325 0.315342 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 5.839140 27.101415 104.238403 152.661882 98.3993 125.56 TBPM_with_dialcohol_dia_047_07-net_max-sym* TBPM dialcohol 2 47 dia 7 max-symmetry 16.12704 15.07291 16.12704 0.397068 1856.1 4674.5 0.414975 1.0451 0.101275 0.255057 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 5.479851 29.018823 114.327839 163.228525 108.848 134.21 TBPM_with_dialcohol_dia_047_07-net* TBPM dialcohol 2 47 dia 7 close-packed 18.20151 14.76652 16.49290 0.397068 1514.87 3815.14 0.499775 1.25866 0.1187 0.298941 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 6.453917 32.098523 117.672439 166.637896 111.219 134.539 TBPM_with_dialcohol_dia_047_08-net_max-sym* TBPM dialcohol 2 47 dia 8 max-symmetry 15.70342 15.22068 15.70342 0.453792 1620.56 3571.16 0.39315 0.866365 0.0989 0.217941 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 6.341259 31.060238 112.641007 155.452324 106.3 124.392 TBPM_with_dialcohol_dia_047_08-net* TBPM dialcohol 2 47 dia 8 close-packed 17.09137 14.76652 16.14069 0.453792 1650.34 3636.78 0.431625 0.951151 0.108775 0.239702 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 8.040547 39.333575 132.458652 178.785078 124.418 139.452 TBPM_with_dialcohol_dia_047 TBPM dialcohol 2 47 dia 1 none 41.66846 33.67941 41.66846 0.056724 455.589 8031.67 0.904075 15.9381 0.0481 0.847965 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 1.286724 7.284119 44.704225 81.967579 43.4175 74.6835 TBPM_with_dialcohol_dia_048_02-net_max-sym TBPM dialcohol 2 48 dia 2 max-symmetry 18.84082 17.36272 18.47266 0.200514 1376.34 6864.06 0.699625 3.48916 0.12185 0.607689 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.400253 13.463332 76.076005 129.823521 73.6758 116.36 TBPM_with_dialcohol_dia_048_02-net TBPM dialcohol 2 48 dia 2 close-packed 29.31085 23.03526 29.29947 0.200514 954.665 4761.09 0.746575 3.72331 0.082125 0.409573 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.857538 14.591971 69.679711 113.493199 66.8222 98.9012 TBPM_with_dialcohol_dia_048_03-net_max-sym TBPM dialcohol 2 48 dia 3 max-symmetry 18.26348 17.19099 18.26348 0.300771 1930.14 6417.3 0.57485 1.91126 0.15635 0.519831 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 3.733021 21.261057 111.957853 172.698433 108.225 151.437 TBPM_with_dialcohol_dia_048_03-net TBPM dialcohol 2 48 dia 3 close-packed 26.80305 21.26345 26.61033 0.300771 1131.1 3760.67 0.652725 2.17017 0.090825 0.301974 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 4.318467 20.312143 82.932950 127.288429 78.6145 106.976 TBPM_with_dialcohol_dia_048_04-net_max-sym TBPM dialcohol 2 48 dia 4 max-symmetry 18.17813 16.97248 18.01989 0.401028 2191.21 5463.99 0.4391 1.09494 0.140475 0.350287 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 5.747678 30.893328 129.101192 180.573387 123.354 149.68 TBPM_with_dialcohol_dia_048_04-net TBPM dialcohol 2 48 dia 4 close-packed 24.02969 18.85419 23.44852 0.401028 1291.02 3219.27 0.567725 1.41567 0.09915 0.24724 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 5.939936 26.939854 96.734282 141.064842 90.7943 114.125 TBPM_with_dialcohol_dia_048_05-net_max-sym* TBPM dialcohol 2 48 dia 5 max-symmetry 17.77257 17.37570 17.77257 0.501285 2278.89 4546.1 0.344075 0.686386 0.10745 0.214349 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 9.643857 43.902701 144.130374 186.792467 134.487 142.89 TBPM_with_dialcohol_dia_048_05-net* TBPM dialcohol 2 48 dia 5 close-packed 21.34610 16.65287 20.16557 0.501285 1421.89 2836.49 0.483 0.963524 0.100025 0.199537 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 8.208594 33.967042 110.076619 153.083405 101.868 119.116 TBPM_with_dialcohol_dia_048_06-net_max-sym* TBPM dialcohol 2 48 dia 6 max-symmetry 18.07724 16.93375 18.01263 0.601542 1830.15 3042.44 0.282725 0.470001 0.08655 0.14388 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 7.666727 39.282803 130.650276 166.981237 122.984 127.698 TBPM_with_dialcohol_dia_048_06-net* TBPM dialcohol 2 48 dia 6 close-packed 19.16170 15.68735 18.89525 0.601542 1526.48 2537.62 0.40605 0.675016 0.1024 0.170229 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 10.315613 41.963351 124.541864 164.189150 114.226 122.226 TBPM_with_dialcohol_dia_048_07-net_max-sym* TBPM dialcohol 2 48 dia 7 max-symmetry 17.35745 17.23652 17.35745 0.701799 1613.14 2298.58 0.256575 0.365596 0.08215 0.117056 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 10.134271 45.382579 124.438600 154.820544 114.304 109.438 TBPM_with_dialcohol_dia_048_07-net* TBPM dialcohol 2 48 dia 7 close-packed 18.89525 15.68735 18.89525 0.701799 1608.16 2291.49 0.33145 0.472286 0.096675 0.137753 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 14.197190 52.013788 138.093564 173.200829 123.896 121.187 TBPM_with_dialcohol_dia_048_08-net_max-sym* TBPM dialcohol 2 48 dia 8 max-symmetry 17.32879 16.93950 17.32879 0.802056 1506.25 1877.98 0.24335 0.303408 0.07605 0.0948189 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 15.294596 57.180229 131.214450 156.936198 115.92 99.756 TBPM_with_dialcohol_dia_048_08-net* TBPM dialcohol 2 48 dia 8 close-packed 18.48372 15.68735 18.44291 0.802056 1617.41 2016.58 0.261875 0.326505 0.080525 0.100398 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 17.792363 63.685506 142.318396 171.620565 124.526 107.935 TBPM_with_dialcohol_dia_048 TBPM dialcohol 2 48 dia 1 none 32.77110 26.47764 32.68436 0.100257 748.803 7468.84 0.8439 8.41737 0.071075 0.708928 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.605402 8.961630 52.900061 94.059408 51.2947 85.0978 TBPM_with_dialcohol_dia_049_02-net_max-sym TBPM dialcohol 2 49 dia 2 max-symmetry 23.12255 21.03417 23.12251 0.104073 824.526 7922.55 0.832125 7.99557 0.0834 0.801359 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.582343 8.973654 54.194339 97.902786 52.612 88.9291 TBPM_with_dialcohol_dia_049_02-net TBPM dialcohol 2 49 dia 2 close-packed 42.02277 34.99397 41.04934 0.104073 555.99 5342.3 0.855425 8.21946 0.049975 0.480191 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.550068 8.746328 50.144832 88.389924 48.5948 79.6436 TBPM_with_dialcohol_dia_049_03-net_max-sym* TBPM dialcohol 2 49 dia 3 max-symmetry 22.39075 21.50674 22.39075 0.15611 1233.16 7899.33 0.74925 4.79951 0.1233 0.789829 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.985787 10.919338 67.839269 118.679993 65.8535 107.761 TBPM_with_dialcohol_dia_049_03-net TBPM dialcohol 2 49 dia 3 close-packed 38.19662 31.89054 38.18339 0.15611 696.543 4461.88 0.7966 5.10282 0.059025 0.378099 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.014751 10.925785 56.693515 96.220813 54.6788 85.295 TBPM_with_dialcohol_dia_049_04-net_max-sym* TBPM dialcohol 2 49 dia 4 max-symmetry 22.74780 20.94054 22.68382 0.208146 1611.89 7744.04 0.664475 3.19234 0.142025 0.682332 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.507600 14.683002 85.853583 143.434387 83.346 128.751 TBPM_with_dialcohol_dia_049_04-net* TBPM dialcohol 2 49 dia 4 close-packed 33.74875 27.77750 33.74875 0.208146 840.483 4037.94 0.736775 3.5397 0.066 0.317085 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.311014 13.226501 63.839385 103.644813 61.5284 90.4183 TBPM_with_dialcohol_dia_049_05-net_max-sym* TBPM dialcohol 2 49 dia 5 max-symmetry 21.87599 21.57765 21.87124 0.260183 1890.92 7267.67 0.590275 2.26869 0.128975 0.495709 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.668769 21.416514 101.195872 156.118466 97.5271 134.702 TBPM_with_dialcohol_dia_049_05-net* TBPM dialcohol 2 49 dia 5 close-packed 28.91718 23.09138 28.91718 0.260183 982.698 3776.95 0.6754 2.59587 0.074725 0.287202 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.861590 15.544310 69.608993 110.817246 66.7474 95.2729 TBPM_with_dialcohol_dia_049_06-net_max-sym* TBPM dialcohol 2 49 dia 6 max-symmetry 22.28213 20.91814 22.28213 0.31222 1886.69 6042.82 0.52585 1.68423 0.108675 0.348072 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.767656 24.911119 111.670627 165.029142 106.903 140.118 TBPM_with_dialcohol_dia_049_06-net* TBPM dialcohol 2 49 dia 6 close-packed 23.79736 19.09653 23.67253 0.31222 1124.44 3601.43 0.6158 1.97233 0.0837 0.268081 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.273106 18.199122 76.359945 119.123896 73.0868 100.925 TBPM_with_dialcohol_dia_049_07-net_max-sym* TBPM dialcohol 2 49 dia 7 max-symmetry 21.47678 21.34526 21.47678 0.364256 1721.15 4725.1 0.48575 1.33354 0.0984 0.27014 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.279729 26.773021 109.723568 160.164553 104.444 133.392 TBPM_with_dialcohol_dia_049_07-net* TBPM dialcohol 2 49 dia 7 close-packed 20.36297 15.74292 20.14039 0.364256 1267.58 3479.92 0.55825 1.53258 0.09135 0.250785 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.098177 20.489980 84.099486 127.300320 80.0013 106.81 TBPM_with_dialcohol_dia_049_08-net_max-sym* TBPM dialcohol 2 49 dia 8 max-symmetry 21.30045 20.94054 21.30045 0.416293 1539.55 3698.24 0.46465 1.11616 0.0962 0.231087 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 6.167536 30.461267 116.682203 166.279318 110.515 135.818 TBPM_with_dialcohol_dia_049_08-net* TBPM dialcohol 2 49 dia 8 close-packed 19.61774 15.30741 18.96701 0.416293 1409.82 3386.61 0.4987 1.19795 0.09825 0.236012 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.593265 22.207160 91.097529 137.228803 86.5043 115.022 TBPM_with_dialcohol_dia_049_09-net TBPM dialcohol 2 49 dia 9 close-packed 18.56055 15.30739 17.89781 0.468329 1554.24 3318.69 0.438625 0.936574 0.10335 0.220678 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.245855 26.007810 100.563449 144.642376 95.3176 118.635 TBPM_with_dialcohol_dia_049_10-net* TBPM dialcohol 2 49 dia 10 close-packed 17.44482 15.30739 17.44482 0.520366 1545.04 2969.14 0.385925 0.741641 0.0876 0.168343 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.936072 29.495778 102.816345 142.698550 96.8803 113.203 TBPM_with_dialcohol_dia_049 TBPM dialcohol 2 49 dia 1 none 45.49284 38.30545 45.49284 0.0520366 411.274 7903.54 0.915025 17.5843 0.040975 0.787427 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.241263 7.058447 43.145194 79.428652 41.9039 72.3702 TBPM_with_dialcohol_dia_050_02-net_max-sym* TBPM dialcohol 2 50 dia 2 max-symmetry 20.23900 15.97964 19.89505 0.159241 1208.29 7587.85 0.74965 4.70766 0.119625 0.751222 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 2.023072 11.061399 66.712848 118.152857 64.6898 107.091 TBPM_with_dialcohol_dia_050_02-net* TBPM dialcohol 2 50 dia 2 close-packed 32.37813 25.11765 32.37813 0.159241 854.879 5368.47 0.779025 4.89212 0.072675 0.456385 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 2.237230 11.493181 62.547150 106.086160 60.3099 94.593 TBPM_with_dialcohol_dia_050_03-net_max-sym TBPM dialcohol 2 50 dia 3 max-symmetry 16.15250 12.03742 13.34322 0.238861 1810.12 7578.14 0.625475 2.61857 0.155175 0.649646 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 2.853535 16.248311 92.839941 153.499606 89.9864 137.251 TBPM_with_dialcohol_dia_050_03-net TBPM dialcohol 2 50 dia 3 close-packed 28.61614 21.70324 27.91293 0.238861 1104.63 4624.57 0.6841 2.86401 0.083225 0.348424 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 3.231725 16.523752 76.124818 121.114230 72.8931 104.59 TBPM_with_dialcohol_dia_050_04-net_max-sym TBPM dialcohol 2 50 dia 4 max-symmetry 13.72005 11.95061 13.72004 0.318481 2134.1 6700.87 0.5129 1.61046 0.15945 0.500657 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 4.148648 23.523206 116.102479 173.806140 111.954 150.283 TBPM_with_dialcohol_dia_050_04-net TBPM dialcohol 2 50 dia 4 close-packed 24.02757 18.99726 23.60564 0.318481 1348.16 4233.08 0.58615 1.84045 0.093325 0.293031 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 4.320965 21.634536 90.042459 136.496373 85.7215 114.862 TBPM_with_dialcohol_dia_050_05-net_max-sym* TBPM dialcohol 2 50 dia 5 max-symmetry 13.28326 11.71806 13.11270 0.398102 2235.37 5615.06 0.42225 1.06066 0.143025 0.359268 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 5.583026 30.999293 129.202820 179.875254 123.62 148.876 TBPM_with_dialcohol_dia_050_05-net TBPM dialcohol 2 50 dia 5 close-packed 19.17031 14.38157 18.51826 0.398102 1594.45 4005.14 0.492275 1.23656 0.101925 0.256028 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 5.562896 26.991114 104.894997 152.409981 99.3321 125.419 TBPM_with_dialcohol_dia_050_06-net* TBPM dialcohol 2 50 dia 6 close-packed 15.54332 10.91952 14.34011 0.477722 1834.12 3839.3 0.40025 0.837831 0.1098 0.229841 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 6.745305 32.498403 122.346624 168.176577 115.601 135.678 TBPM_with_dialcohol_dia_050_07-net TBPM dialcohol 2 50 dia 7 close-packed 13.42590 10.91952 13.09022 0.557342 2039.46 3659.26 0.3082 0.552982 0.096575 0.173278 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 8.889130 41.792293 138.541177 178.432220 129.652 136.64 TBPM_with_dialcohol_dia_050 TBPM dialcohol 2 50 dia 1 none 34.76036 29.47269 33.51109 0.0796203 605.508 7604.95 0.8744 10.9821 0.060825 0.763938 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 1.431509 8.063080 49.003881 88.474078 47.5724 80.411 TBPM_with_dialcohol_dia_051_02-net_max-sym TBPM dialcohol 2 51 dia 2 max-symmetry 30.17664 25.82856 30.17649 0.0685689 515.64 7520.03 0.894525 13.0456 0.0535 0.780237 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 1.299918 7.670010 46.428633 84.975119 45.1287 77.3051 TBPM_with_dialcohol_dia_051_02-net TBPM dialcohol 2 51 dia 2 close-packed 54.82184 46.85742 54.82184 0.0685689 425.273 6202.12 0.901425 13.1463 0.03635 0.530124 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 1.434799 8.358799 46.622724 82.750437 45.1879 74.3916 TBPM_with_dialcohol_dia_051_03-net_max-sym TBPM dialcohol 2 51 dia 3 max-symmetry 27.73521 24.46078 27.14922 0.102853 772.679 7512.43 0.843475 8.20075 0.079675 0.774647 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 1.490934 8.941904 53.572140 97.177588 52.0812 88.2357 TBPM_with_dialcohol_dia_051_03-net TBPM dialcohol 2 51 dia 3 close-packed 48.40344 41.27336 47.80288 0.102853 591.322 5749.18 0.85645 8.3269 0.045825 0.445537 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 1.855719 10.476340 54.008068 92.003487 52.1523 81.5271 TBPM_with_dialcohol_dia_051_04-net_max-sym* TBPM dialcohol 2 51 dia 4 max-symmetry 26.80621 22.85658 26.80621 0.137138 1029.47 7506.86 0.79295 5.78214 0.107275 0.782242 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 1.746183 10.362136 62.062521 111.718504 60.3163 101.356 TBPM_with_dialcohol_dia_051_04-net TBPM dialcohol 2 51 dia 4 close-packed 42.04534 36.27636 41.63537 0.137138 757.845 5526.15 0.80995 5.9061 0.05555 0.405067 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 2.274570 12.623785 61.633998 101.594301 59.3594 88.9705 TBPM_with_dialcohol_dia_051_05-net_max-sym* TBPM dialcohol 2 51 dia 5 max-symmetry 24.51926 23.90689 24.25265 0.171422 1273.6 7429.58 0.745125 4.34672 0.121975 0.711547 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 2.149727 12.423889 73.932997 127.012348 71.7833 114.588 TBPM_with_dialcohol_dia_051_05-net TBPM dialcohol 2 51 dia 5 close-packed 37.65818 31.79601 37.65818 0.171422 923.398 5386.69 0.765075 4.4631 0.066175 0.386035 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 2.696542 14.777358 69.139438 110.870552 66.4429 96.0932 TBPM_with_dialcohol_dia_051_06-net_max-sym* TBPM dialcohol 2 51 dia 6 max-symmetry 24.17681 23.02195 24.17681 0.205707 1452.79 7062.42 0.69365 3.37203 0.119025 0.578615 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 2.515016 15.197347 84.568288 139.523095 82.0533 124.326 TBPM_with_dialcohol_dia_051_06-net* TBPM dialcohol 2 51 dia 6 close-packed 33.31913 27.45356 33.18972 0.205707 1091.75 5307.29 0.720125 3.50074 0.0763 0.370916 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 2.990196 16.924353 76.124833 120.086974 73.1346 103.163 TBPM_with_dialcohol_dia_051_07-net_max-sym* TBPM dialcohol 2 51 dia 7 max-symmetry 23.90618 23.48013 23.90107 0.239991 1523.02 6346.15 0.658275 2.74291 0.10905 0.454392 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 3.208862 18.501793 93.999952 148.547461 90.7911 130.046 TBPM_with_dialcohol_dia_051_07-net* TBPM dialcohol 2 51 dia 7 close-packed 29.29572 23.98678 29.04956 0.239991 1257.76 5240.85 0.6743 2.80969 0.086 0.358347 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 3.503021 18.945619 83.630815 129.609351 80.1278 110.664 TBPM_with_dialcohol_dia_051_08-net_max-sym* TBPM dialcohol 2 51 dia 8 max-symmetry 24.45967 22.85658 24.45967 0.274276 1527.07 5567.66 0.623075 2.27171 0.100625 0.366875 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 3.783584 21.343742 102.317281 155.292525 98.5337 133.949 TBPM_with_dialcohol_dia_051_08-net* TBPM dialcohol 2 51 dia 8 close-packed 27.79194 19.19644 27.04851 0.274276 1425.39 5196.94 0.6306 2.29915 0.09565 0.348737 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 4.102806 21.370226 91.691325 138.727576 87.5885 117.357 TBPM_with_dialcohol_dia_051_09-net* TBPM dialcohol 2 51 dia 9 close-packed 26.38039 18.43160 26.00494 0.30856 1582.09 5127.34 0.585125 1.89631 0.1021 0.330892 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 4.500362 23.932323 100.048430 150.238547 95.5481 126.306 TBPM_with_dialcohol_dia_051 TBPM dialcohol 2 51 dia 1 none 60.38284 51.31994 59.71864 0.0342845 257.651 7515.1 0.947125 27.6255 0.02635 0.76857 Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(c(c1)O)O 1.096172 6.437866 39.411261 73.177873 38.3151 66.74 TBPM_with_dialcohol_dia_052_02-net_max-sym TBPM dialcohol 2 52 dia 2 max-symmetry 13.21288 10.81144 12.92268 0.368337 2139.83 5809.43 0.478175 1.2982 0.138525 0.376082 CCC(C(=O)N/N=C/c1ccc(c(c1)O)O)C(=O)N/N=C/c1ccc(c(c1)O)O 4.904385 26.228918 125.862690 184.396367 120.958 158.167 TBPM_with_dialcohol_dia_052_02-net TBPM dialcohol 2 52 dia 2 close-packed 19.24520 14.83188 18.36996 0.368337 1423.36 3864.3 0.549475 1.49177 0.118 0.320359 CCC(C(=O)N/N=C/c1ccc(c(c1)O)O)C(=O)N/N=C/c1ccc(c(c1)O)O 3.944461 20.000067 90.805291 139.395187 86.8608 119.395 TBPM_with_dialcohol_dia_052_03-net_max-sym TBPM dialcohol 2 52 dia 3 max-symmetry 11.56137 8.94164 11.56037 0.552505 2167.03 3922.18 0.30985 0.560809 0.116075 0.210089 CCC(C(=O)N/N=C/c1ccc(c(c1)O)O)C(=O)N/N=C/c1ccc(c(c1)O)O 8.918590 45.305965 152.748105 191.241010 143.83 145.935 TBPM_with_dialcohol_dia_052_03-net TBPM dialcohol 2 52 dia 3 close-packed 17.50507 11.34197 17.04379 0.552505 1486.86 2691.13 0.392125 0.709722 0.1001 0.181175 CCC(C(=O)N/N=C/c1ccc(c(c1)O)O)C(=O)N/N=C/c1ccc(c(c1)O)O 5.936727 27.826568 105.348380 148.727156 99.4117 120.901 TBPM_with_dialcohol_dia_052_04-net TBPM dialcohol 2 52 dia 4 close-packed 14.23775 8.82195 14.07151 0.736674 1386.31 1881.85 0.262825 0.356773 0.081675 0.11087 CCC(C(=O)N/N=C/c1ccc(c(c1)O)O)C(=O)N/N=C/c1ccc(c(c1)O)O 8.153957 35.619513 114.981247 148.553741 106.827 112.934 TBPM_with_dialcohol_dia_052_05-net TBPM dialcohol 2 52 dia 5 close-packed 11.45519 7.41728 9.75135 0.920842 1199.25 1302.34 0.143125 0.155428 0.054175 0.058832 CCC(C(=O)N/N=C/c1ccc(c(c1)O)O)C(=O)N/N=C/c1ccc(c(c1)O)O 10.531612 45.026881 114.796097 135.100034 104.264 90.0732 TBPM_with_dialcohol_dia_052_06-net TBPM dialcohol 2 52 dia 6 close-packed 7.76544 4.67404 7.13482 1.10501 814.999 737.548 0.03885 0.035158 0.01095 0.00990941 CCC(C(=O)N/N=C/c1ccc(c(c1)O)O)C(=O)N/N=C/c1ccc(c(c1)O)O 17.151060 54.597191 97.488287 108.129893 80.3372 53.5327 TBPM_with_dialcohol_dia_052 TBPM dialcohol 2 52 dia 1 none 21.99062 17.86535 21.81667 0.184168 1239 6727.56 0.719675 3.9077 0.11415 0.619813 CCC(C(=O)N/N=C/c1ccc(c(c1)O)O)C(=O)N/N=C/c1ccc(c(c1)O)O 2.423157 12.970699 71.326883 120.158963 68.9037 107.188 TBPM_with_dialcohol_dia_053_02-net TBPM dialcohol 2 53 dia 2 close-packed 33.72256 29.02283 33.72256 0.147976 793.575 5362.85 0.796125 5.38008 0.068525 0.463081 O=C(OC1C(O)CC(CC1O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.037703 11.353147 60.095116 102.174306 58.0574 90.8212 TBPM_with_dialcohol_dia_053 TBPM dialcohol 2 53 dia 1 none 36.70390 31.17229 36.70390 0.0739882 575.216 7774.43 0.8836 11.9424 0.0585 0.790666 O=C(OC1C(O)CC(CC1O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.412708 7.941680 47.713047 86.500004 46.3003 78.5583 TBPM_with_silanetriol_bor_001_02-net_max-sym TBPM silanetriol 1 1 bor 2 max-symmetry 4.22952 3.31758 4.14167 0.783581 1186.57 1514.29 0.01515 0.0193343 0.000925 0.00118048 C[Si](O)(O)O 11.878632 51.687225 121.375707 143.578273 109.497 91.891 TBPM_with_silanetriol_bor_001_02-net TBPM silanetriol 1 1 bor 2 close-packed 4.54341 3.38921 4.54259 0.783581 1135.34 1448.91 0.016875 0.0215357 0.001175 0.00149953 C[Si](O)(O)O 12.580743 51.524626 119.441351 142.208710 106.861 90.6841 TBPM_with_silanetriol_bor_001 TBPM silanetriol 1 1 bor 1 none 11.98299 9.39457 11.86244 0.391791 1998.35 5100.55 0.461275 1.17735 0.151775 0.387388 C[Si](O)(O)O 4.972132 27.431584 128.532744 182.978599 123.561 155.547 TBPM_with_silanetriol_ctn_001 TBPM silanetriol 1 1 ctn 1 none 10.31928 6.86617 10.31706 0.435393 2416.57 5550.33 0.3959 0.909294 0.14315 0.328784 C[Si](O)(O)O 6.502069 35.457839 155.922572 204.027752 149.421 168.57 TBPM_with_silanetriol_ctn_005 TBPM silanetriol 1 5 ctn 1 none 10.18747 6.78024 10.18006 0.545613 2361.6 4328.35 0.302775 0.554926 0.10695 0.196018 OC(=O)CC[Si](O)(O)O 10.918319 54.808836 175.246879 211.344847 164.329 156.536 TBPS_with_APC_dia_001_02-net_max-sym TBPS APC 2 1 dia 2 max-symmetry 14.81952 12.04059 14.81944 0.205061 1486.3 7248.1 0.6845 3.33804 0.14705 0.717105 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.294139 12.846257 78.651825 138.534713 76.3577 125.688 TBPS_with_APC_dia_001_02-net TBPS APC 2 1 dia 2 close-packed 26.65389 20.87730 26.65389 0.205061 969.174 4726.28 0.7353 3.58577 0.08925 0.435237 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.305208 12.594117 68.640738 114.944854 66.3355 102.351 TBPS_with_APC_dia_001_03-net_max-sym TBPS APC 2 1 dia 3 max-symmetry 13.67911 11.70505 13.67911 0.307591 2222.82 7226.54 0.532 1.72957 0.161825 0.526105 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.912555 22.212844 120.499941 183.972660 116.587 161.76 TBPS_with_APC_dia_001_03-net TBPS APC 2 1 dia 3 close-packed 22.01936 17.02898 21.49629 0.307591 1180.27 3837.13 0.626275 2.03606 0.100075 0.325351 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.350654 17.510134 82.704896 129.919124 79.3542 112.409 TBPS_with_APC_dia_001_04-net_max-sym TBPS APC 2 1 dia 4 max-symmetry 13.36250 10.66213 13.36250 0.410121 2300.37 5609 0.389475 0.949658 0.115775 0.282295 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.104862 28.335006 133.394141 187.205869 128.289 158.871 TBPS_with_APC_dia_001_04-net TBPS APC 2 1 dia 4 close-packed 17.90617 14.59911 17.90617 0.410121 1401.47 3417.22 0.5175 1.26182 0.1075 0.262118 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.632513 23.274100 97.288727 144.983605 92.6562 121.71 TBPS_with_APC_dia_001_05-net_max-sym TBPS APC 2 1 dia 5 max-symmetry 11.93628 11.09575 11.93628 0.512651 1884.91 3676.78 0.3273 0.638445 0.1017 0.19838 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.097475 32.996950 134.070506 176.597889 127.973 143.601 TBPS_with_APC_dia_001_05-net TBPS APC 2 1 dia 5 close-packed 14.84241 11.75044 14.61260 0.512651 1615.81 3151.88 0.412275 0.804201 0.112125 0.218716 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.098205 30.002998 114.458482 159.913825 108.36 129.911 TBPS_with_APC_dia_001_06-net_max-sym TBPS APC 2 1 dia 6 max-symmetry 11.77755 10.79630 11.77752 0.615182 1657.58 2694.45 0.2955 0.480346 0.09245 0.150281 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.836211 45.173487 145.940765 182.029280 137.105 136.856 TBPS_with_APC_dia_001_06-net TBPS APC 2 1 dia 6 close-packed 12.85304 8.81576 12.85304 0.615182 1745.85 2837.94 0.310225 0.504282 0.098925 0.160806 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.150882 39.838984 130.090459 166.969165 121.94 127.13 TBPS_with_APC_dia_001 TBPS APC 2 1 dia 1 none 29.51573 24.56595 29.38505 0.10253 742.906 7245.72 0.842175 8.21391 0.07555 0.736855 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.575656 8.866203 53.591981 96.487696 52.0163 87.6215 TBPS_with_APC_dia_002_02-net_max-sym TBPS APC 2 2 dia 2 max-symmetry 13.71014 11.47505 13.67918 0.324574 2119.39 6529.76 0.522525 1.60988 0.163775 0.504584 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 3.967346 22.065642 118.635047 180.235825 114.668 158.17 TBPS_with_APC_dia_002_02-net TBPS APC 2 2 dia 2 close-packed 19.47003 13.46540 19.23850 0.324574 1519.72 4682.18 0.577575 1.77949 0.118025 0.36363 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.591103 22.485165 97.935032 149.186862 93.3439 126.702 TBPS_with_APC_dia_002_03-net TBPS APC 2 2 dia 3 close-packed 14.19049 9.63460 13.81998 0.486861 1920.97 3945.62 0.398075 0.817635 0.117125 0.240572 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 8.136217 36.972955 131.528669 178.815811 123.392 141.843 TBPS_with_APC_dia_002_04-net TBPS APC 2 2 dia 4 close-packed 10.86939 7.35601 10.86183 0.649148 2093.02 3224.25 0.232275 0.357815 0.0763 0.117539 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 12.885857 58.333674 157.272637 186.428875 144.387 128.095 TBPS_with_APC_dia_002 TBPS APC 2 2 dia 1 none 22.92554 19.00546 22.63100 0.162287 1108.31 6829.29 0.758 4.67073 0.10525 0.648542 OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.149469 12.010326 67.450021 115.801935 65.3006 103.792 TBPS_with_APC_dia_003_02-net_max-sym TBPS APC 2 3 dia 2 max-symmetry 13.53361 10.31226 13.51702 0.278416 1914 6874.63 0.5736 2.06023 0.168175 0.604043 CC1(C)OC2C(O1)C1(CO2)COC(O1)(C)C 3.168153 17.594730 104.966459 170.707113 101.798 153.112 TBPS_with_APC_dia_003_02-net TBPS APC 2 3 dia 2 close-packed 19.91699 15.68686 19.91699 0.278416 1338.5 4807.57 0.62135 2.23174 0.111 0.398685 CC1(C)OC2C(O1)C1(CO2)COC(O1)(C)C 3.436301 17.861775 86.720201 137.715358 83.2839 119.854 TBPS_with_APC_dia_003_03-net TBPS APC 2 3 dia 3 close-packed 15.85626 12.00667 15.49602 0.417623 1675.11 4011.06 0.456725 1.09363 0.116775 0.279618 CC1(C)OC2C(O1)C1(CO2)COC(O1)(C)C 5.780507 28.282917 112.264857 161.834708 106.484 133.552 TBPS_with_APC_dia_003_04-net TBPS APC 2 3 dia 4 close-packed 12.25527 8.30114 12.19372 0.556831 1972.76 3542.83 0.296025 0.531624 0.107075 0.192294 CC1(C)OC2C(O1)C1(CO2)COC(O1)(C)C 8.898928 42.307240 140.507530 178.278356 131.609 135.971 TBPS_with_APC_dia_003_05-net TBPS APC 2 3 dia 5 close-packed 9.84161 8.30113 9.84161 0.696039 1758.41 2526.31 0.16625 0.238852 0.056525 0.0812096 CC1(C)OC2C(O1)C1(CO2)COC(O1)(C)C 13.156532 57.753676 136.651158 159.178983 123.495 101.425 TBPS_with_APC_dia_003 TBPS APC 2 3 dia 1 none 23.95894 19.93227 23.81728 0.139208 979.734 7037.92 0.78535 5.64157 0.0967 0.694645 CC1(C)OC2C(O1)C1(CO2)COC(O1)(C)C 1.884417 10.669968 62.174290 109.850738 60.2899 99.1808 TBPS_with_APC_dia_005_02-net_max-sym TBPS APC 2 5 dia 2 max-symmetry 14.65420 9.44206 12.69753 0.279456 1995.67 7141.27 0.5627 2.01355 0.1773 0.634446 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 2.997292 16.922803 98.870709 160.891108 95.8734 143.968 TBPS_with_APC_dia_005_02-net TBPS APC 2 5 dia 2 close-packed 19.76851 15.46718 19.76851 0.279456 1333.51 4771.8 0.623325 2.23049 0.1167 0.417597 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 2.968408 15.783693 79.555023 127.544382 76.5866 111.761 TBPS_with_APC_dia_005_03-net_max-sym TBPS APC 2 5 dia 3 max-symmetry 10.91193 8.95991 10.41947 0.419184 2593.94 6188.08 0.364025 0.868413 0.12655 0.301896 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 6.410354 33.499499 141.508189 191.052055 135.098 157.553 TBPS_with_APC_dia_005_03-net TBPS APC 2 5 dia 3 close-packed 15.16868 11.72758 14.67704 0.419184 1608.8 3837.94 0.46485 1.10894 0.11815 0.281857 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 4.506744 22.934685 98.021472 145.322928 93.5147 122.388 TBPS_with_APC_dia_005_04-net_max-sym TBPS APC 2 5 dia 4 max-symmetry 10.30441 8.13228 10.30441 0.558912 2240.78 4009.18 0.2349 0.420281 0.0701 0.125422 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 7.962077 40.310227 132.993410 165.189408 125.031 124.879 TBPS_with_APC_dia_005_04-net TBPS APC 2 5 dia 4 close-packed 12.57784 8.13679 12.43199 0.558912 1854.15 3317.43 0.3158 0.565026 0.105325 0.188446 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 6.528694 32.070352 119.261393 158.752329 112.733 126.682 TBPS_with_APC_dia_005_05-net_max-sym TBPS APC 2 5 dia 5 max-symmetry 9.19672 8.20238 9.19672 0.698641 1623.95 2324.44 0.1666 0.238463 0.0515 0.0737146 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 8.557834 39.789978 111.370200 134.422663 102.812 94.6327 TBPS_with_APC_dia_005_05-net TBPS APC 2 5 dia 5 close-packed 10.13377 7.88462 10.13377 0.698641 1757.58 2515.72 0.187275 0.268056 0.0564 0.0807282 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 9.913317 45.770643 124.402422 149.100930 114.489 103.33 TBPS_with_APC_dia_005 TBPS APC 2 5 dia 1 none 24.74688 18.86192 24.74688 0.139728 1019.55 7296.67 0.780025 5.58245 0.104 0.744303 CC1(C)OCC(O1)C12OC1(OC2(C)C)C1COC(O1)(C)C 1.844840 10.261535 60.014102 105.382632 58.1693 95.1211 TBPS_with_APC_dia_006_02-net_max-sym TBPS APC 2 6 dia 2 max-symmetry 14.97880 12.06433 14.97880 0.203858 1466.77 7195.03 0.69035 3.38642 0.15135 0.742427 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.250642 12.613300 77.607652 137.007031 75.357 124.394 TBPS_with_APC_dia_006_02-net TBPS APC 2 6 dia 2 close-packed 26.23360 21.27658 26.23360 0.203858 945.85 4639.74 0.740325 3.63157 0.08685 0.426031 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.253077 12.300964 68.331934 114.916929 66.0789 102.616 TBPS_with_APC_dia_006_03-net_max-sym TBPS APC 2 6 dia 3 max-symmetry 12.42126 11.25467 12.37757 0.305788 2198.02 7188.07 0.53275 1.74222 0.168375 0.550627 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.776063 21.365410 118.693785 182.829748 114.918 161.464 TBPS_with_APC_dia_006_03-net TBPS APC 2 6 dia 3 close-packed 21.80562 18.20959 21.80562 0.305788 1150.01 3760.82 0.6342 2.07399 0.097225 0.317949 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.272967 17.277313 82.469106 129.948387 79.1961 112.671 TBPS_with_APC_dia_006_04-net_max-sym TBPS APC 2 6 dia 4 max-symmetry 12.54444 9.92807 12.14765 0.407717 2470.34 6058.97 0.3891 0.954339 0.12035 0.29518 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.799837 31.858123 141.364530 194.144683 135.565 162.287 TBPS_with_APC_dia_006_04-net TBPS APC 2 6 dia 4 close-packed 17.47229 14.60547 16.86730 0.407717 1359.84 3335.26 0.52715 1.29293 0.1063 0.26072 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.462985 22.857350 97.418762 145.419263 92.9558 122.562 TBPS_with_APC_dia_006_05-net_max-sym TBPS APC 2 6 dia 5 max-symmetry 11.16907 10.16123 10.74932 0.509646 2029.35 3981.88 0.306875 0.602134 0.097125 0.190573 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.550020 34.589537 134.908826 177.643339 128.359 143.054 TBPS_with_APC_dia_006_05-net TBPS APC 2 6 dia 5 close-packed 13.36114 10.09453 12.58823 0.509646 1566.55 3073.81 0.422575 0.829154 0.11595 0.227511 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.688263 29.107882 114.718720 161.506363 109.03 132.398 TBPS_with_APC_dia_006_06-net_max-sym TBPS APC 2 6 dia 6 max-symmetry 11.38770 9.71287 11.19938 0.611575 1733.53 2834.53 0.27335 0.446961 0.0875 0.143073 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.487746 42.670706 137.808066 172.506437 129.32 129.836 TBPS_with_APC_dia_006_06-net TBPS APC 2 6 dia 6 close-packed 11.85188 9.57171 11.54868 0.611575 1768.41 2891.57 0.318175 0.520255 0.10855 0.177492 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.289488 37.751978 134.401347 172.105819 127.112 134.354 TBPS_with_APC_dia_006_07-net TBPS APC 2 6 dia 7 close-packed 10.69146 9.57171 10.63842 0.713504 1584.49 2220.72 0.232825 0.326312 0.076625 0.107392 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.908982 44.607652 130.939716 157.941207 122.031 113.334 TBPS_with_APC_dia_006 TBPS APC 2 6 dia 1 none 30.03956 24.55138 29.97949 0.101929 732.963 7190.9 0.8437 8.27731 0.074375 0.729673 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.561525 8.750824 53.049407 95.685624 51.4879 86.9348 TBPS_with_APC_dia_007_02-net_max-sym TBPS APC 2 7 dia 2 max-symmetry 14.35681 11.51713 13.93130 0.225083 1665.09 7397.64 0.650375 2.88949 0.162975 0.724065 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.381152 13.377587 80.915771 140.609756 78.5346 127.232 TBPS_with_APC_dia_007_02-net TBPS APC 2 7 dia 2 close-packed 25.76176 20.06065 25.76176 0.225083 1080.34 4799.73 0.7054 3.13395 0.096275 0.42773 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.527956 13.592247 69.405210 114.376032 66.8773 100.784 TBPS_with_APC_dia_007_03-net_max-sym TBPS APC 2 7 dia 3 max-symmetry 11.68900 10.35359 11.43682 0.337625 2398.92 7105.29 0.4765 1.41133 0.156275 0.462866 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.030337 22.905527 121.517942 181.262770 117.488 158.357 TBPS_with_APC_dia_007_03-net TBPS APC 2 7 dia 3 close-packed 21.05033 16.93488 21.05033 0.337625 1304.98 3865.19 0.58665 1.73758 0.100925 0.298926 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.046375 19.696715 83.076162 127.861642 79.0298 108.165 TBPS_with_APC_dia_007_04-net_max-sym TBPS APC 2 7 dia 4 max-symmetry 11.47628 8.63032 11.47446 0.450167 2556.61 5679.25 0.326975 0.726342 0.100875 0.224084 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.185741 37.358780 145.702339 193.131077 138.517 155.772 TBPS_with_APC_dia_007_04-net TBPS APC 2 7 dia 4 close-packed 16.93415 13.93378 16.93415 0.450167 1527.33 3392.8 0.467275 1.038 0.10435 0.231803 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.876654 26.692935 97.178882 141.172476 91.3022 114.48 TBPS_with_APC_dia_007_05-net_max-sym TBPS APC 2 7 dia 5 max-symmetry 10.18987 9.44451 10.18987 0.562708 2057.73 3656.83 0.24495 0.435305 0.07785 0.138349 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.655695 34.438401 127.855320 164.976685 121.2 130.538 TBPS_with_APC_dia_007_05-net TBPS APC 2 7 dia 5 close-packed 13.18756 10.48758 13.18756 0.562708 1749.9 3109.79 0.3488 0.619859 0.1048 0.186242 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.771384 34.531743 113.697873 154.492088 105.926 119.96 TBPS_with_APC_dia_007_06-net TBPS APC 2 7 dia 6 close-packed 10.70170 6.93101 10.45656 0.67525 1959.83 2902.38 0.23175 0.343206 0.079475 0.117697 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 10.245703 45.761318 131.106220 160.657807 120.861 114.896 TBPS_with_APC_dia_007_07-net TBPS APC 2 7 dia 7 close-packed 9.15865 6.91476 8.93718 0.787792 1740.85 2209.78 0.13695 0.17384 0.038425 0.0487756 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 13.631685 55.337174 124.475652 143.705287 110.844 88.3681 TBPS_with_APC_dia_007 TBPS APC 2 7 dia 1 none 28.65929 23.11245 27.97339 0.112542 832.868 7400.53 0.825025 7.33084 0.0853 0.757941 CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.620757 9.022694 54.293279 97.072792 52.6725 88.0501 TBPS_with_APC_dia_008_02-net_max-sym TBPS APC 2 8 dia 2 max-symmetry 11.89970 9.50850 11.83224 0.284609 2056.47 7225.58 0.551925 1.93924 0.174725 0.613913 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 3.038638 17.083419 101.085082 164.106165 98.0464 147.023 TBPS_with_APC_dia_008_02-net TBPS APC 2 8 dia 2 close-packed 21.45644 16.63181 21.02215 0.284609 1266.6 4450.31 0.63605 2.23482 0.10495 0.368752 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 2.820334 15.046984 76.314903 123.358396 73.4946 108.311 TBPS_with_APC_dia_008_03-net_max-sym TBPS APC 2 8 dia 3 max-symmetry 9.32273 7.23302 9.30866 0.426913 2917.52 6833.98 0.339225 0.794599 0.1147 0.268673 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 7.016441 38.264688 153.030844 197.061951 146.014 158.797 TBPS_with_APC_dia_008_03-net TBPS APC 2 8 dia 3 close-packed 17.98637 14.19703 17.95780 0.426913 1401.89 3283.77 0.497075 1.16435 0.101075 0.236758 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 3.528636 18.274756 84.388351 130.341420 80.8597 112.067 TBPS_with_APC_dia_008_04-net_max-sym TBPS APC 2 8 dia 4 max-symmetry 8.64174 5.30295 8.15527 0.569218 2543.05 4467.63 0.1602 0.281439 0.0359 0.063069 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 8.669399 44.347974 138.867763 170.421212 130.198 126.073 TBPS_with_APC_dia_008_04-net TBPS APC 2 8 dia 4 close-packed 13.88374 11.60239 13.58431 0.569218 1514.39 2660.47 0.359575 0.6317 0.0946 0.166193 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 4.291871 21.613327 92.973444 135.475047 88.6816 113.862 TBPS_with_APC_dia_008_05-net_max-sym TBPS APC 2 8 dia 5 max-symmetry 6.75529 5.90348 6.63774 0.711522 1756.54 2468.7 0.083825 0.117811 0.012875 0.018095 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 8.261520 36.319766 95.627734 114.393996 87.3662 78.0742 TBPS_with_APC_dia_008_05-net TBPS APC 2 8 dia 5 close-packed 10.33695 7.56378 10.33695 0.711522 1596.65 2243.99 0.229275 0.322232 0.077875 0.109448 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 5.374092 26.994550 102.674407 135.173248 97.3003 108.179 TBPS_with_APC_dia_008_06-net_max-sym TBPS APC 2 8 dia 6 max-symmetry 6.78841 5.15636 6.35922 0.853827 1162.88 1361.96 0.0524 0.0613708 0.0066 0.0077299 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 10.938760 42.970911 91.905997 105.081626 80.9672 62.1107 TBPS_with_APC_dia_008_06-net TBPS APC 2 8 dia 6 close-packed 8.53358 5.44220 7.26884 0.853827 1568.53 1837.06 0.099625 0.116681 0.02045 0.023951 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 8.874667 40.187619 101.405171 120.845403 92.5305 80.6578 TBPS_with_APC_dia_008_07-net_max-sym TBPS APC 2 8 dia 7 max-symmetry 6.08809 5.51099 6.08809 0.996131 850.039 853.34 0.035075 0.0352112 0.004275 0.0042916 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 6.269257 26.657140 66.296398 80.380697 60.0271 53.7236 TBPS_with_APC_dia_008_07-net TBPS APC 2 8 dia 7 close-packed 6.14392 5.44220 6.13103 0.996131 865.962 869.325 0.03515 0.0352865 0.00425 0.00426651 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 6.497681 27.095251 66.961371 80.633850 60.4637 53.5386 TBPS_with_APC_dia_008 TBPS APC 2 8 dia 1 none 23.97382 19.01678 23.97140 0.142304 1045.8 7349.06 0.77495 5.44572 0.1021 0.717476 OCC(C1OC(OC1C1COC(O1)(C)C)(C)C)O 1.857295 10.462626 60.754075 106.639538 58.8968 96.1769 TBPS_with_APC_dia_009_02-net_max-sym TBPS APC 2 9 dia 2 max-symmetry 14.67406 11.31239 14.67406 0.207969 1531.49 7364 0.675975 3.25036 0.157425 0.756963 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 2.291396 12.788959 78.273823 137.300229 75.9824 124.511 TBPS_with_APC_dia_009_02-net TBPS APC 2 9 dia 2 close-packed 24.97280 19.95176 24.97280 0.207969 997.62 4796.96 0.72895 3.50508 0.09195 0.442132 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 2.274626 12.462617 68.723663 115.133505 66.449 102.671 TBPS_with_APC_dia_009_03-net_max-sym TBPS APC 2 9 dia 3 max-symmetry 13.38058 11.26527 12.83870 0.311954 2222.32 7123.87 0.519175 1.66427 0.15995 0.512736 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 4.013255 22.357117 117.594965 178.948401 113.582 156.591 TBPS_with_APC_dia_009_03-net TBPS APC 2 9 dia 3 close-packed 19.33852 16.27211 19.33852 0.311954 1220.97 3913.94 0.6178 1.98042 0.102975 0.330097 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 3.226258 17.139776 83.443609 131.397537 80.2174 114.258 TBPS_with_APC_dia_009_04-net_max-sym TBPS APC 2 9 dia 4 max-symmetry 13.02881 10.70907 12.69780 0.415939 2264.55 5444.44 0.3825 0.919607 0.115175 0.276904 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 5.364116 28.336695 129.270151 181.437568 123.906 153.101 TBPS_with_APC_dia_009_04-net TBPS APC 2 9 dia 4 close-packed 15.57461 12.88179 14.78312 0.415939 1447.36 3479.74 0.506625 1.21803 0.11125 0.267467 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 4.290955 22.370617 99.244651 148.302769 94.9537 125.932 TBPS_with_APC_dia_009_05-net_max-sym TBPS APC 2 9 dia 5 max-symmetry 11.31047 10.93754 11.31047 0.519923 1975.79 3800.17 0.305875 0.588308 0.09165 0.176276 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 4.877890 26.774833 117.366662 158.318218 112.489 131.543 TBPS_with_APC_dia_009_05-net TBPS APC 2 9 dia 5 close-packed 13.41179 10.51129 12.21071 0.519923 1668.83 3209.76 0.400525 0.770354 0.118925 0.228736 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 5.479720 28.583438 118.804377 165.559955 113.325 136.977 TBPS_with_APC_dia_009_06-net_max-sym TBPS APC 2 9 dia 6 max-symmetry 11.37363 10.71153 11.14049 0.623908 1653.92 2650.9 0.266775 0.427587 0.081275 0.130268 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 6.129758 32.569188 121.040560 154.591251 114.911 122.022 TBPS_with_APC_dia_009_06-net TBPS APC 2 9 dia 6 close-packed 12.56897 10.48851 11.51592 0.623908 1777.82 2849.49 0.294225 0.471584 0.09085 0.145614 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 7.395564 38.511301 135.300304 171.103458 127.905 132.592 TBPS_with_APC_dia_009_07-net_max-sym TBPS APC 2 9 dia 7 max-symmetry 11.42281 10.49870 11.42281 0.727893 1529.57 2101.37 0.245725 0.337584 0.07685 0.105579 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 8.678584 44.246240 132.140471 159.875415 123.462 115.629 TBPS_with_APC_dia_009 TBPS APC 2 9 dia 1 none 29.26463 24.03234 29.19272 0.103985 762.638 7334.14 0.83765 8.05551 0.0798 0.767421 OC(C(C1COC(O1)(C)C)O)C1COC(O1)(C)C 1.572327 8.825809 53.121642 95.761674 51.5493 86.9359 TBPS_with_APC_dia_010_02-net_max-sym TBPS APC 2 10 dia 2 max-symmetry 13.05526 11.45353 12.61959 0.256993 1735.45 6752.92 0.622225 2.42117 0.16035 0.623947 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 2.899332 16.240872 97.508502 163.352698 94.6092 147.112 TBPS_with_APC_dia_010_02-net TBPS APC 2 10 dia 2 close-packed 23.71372 18.90192 22.85938 0.256993 1075.01 4183.04 0.698825 2.71924 0.091625 0.356527 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 3.225812 17.340411 85.249518 135.496621 82.0237 118.156 TBPS_with_APC_dia_010_03-net_max-sym TBPS APC 2 10 dia 3 max-symmetry 12.32444 11.79228 12.32444 0.38549 2456.92 6373.5 0.4349 1.12818 0.14465 0.375237 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 5.487189 30.633647 147.717272 205.447203 142.23 174.814 TBPS_with_APC_dia_010_03-net TBPS APC 2 10 dia 3 close-packed 19.56189 15.46397 19.23427 0.38549 1281.16 3323.46 0.59225 1.53636 0.102325 0.265442 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 5.569324 27.335127 108.179516 158.505411 102.61 131.17 TBPS_with_APC_dia_010_04-net_max-sym TBPS APC 2 10 dia 4 max-symmetry 12.44608 11.24536 12.44608 0.513986 2098.59 4082.96 0.3142 0.611301 0.10425 0.202826 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 8.235031 42.525495 150.267509 190.107091 142.032 147.582 TBPS_with_APC_dia_010_04-net TBPS APC 2 10 dia 4 close-packed 15.62850 11.67203 15.61391 0.513986 1478.77 2877.06 0.48495 0.943508 0.11305 0.219948 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 8.561694 39.036808 131.632054 180.481712 123.07 141.445 TBPS_with_APC_dia_010_05-net_max-sym TBPS APC 2 10 dia 5 max-symmetry 11.90627 11.73457 11.90627 0.642483 1688.15 2627.54 0.262925 0.409233 0.085825 0.133583 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 9.057865 47.659322 151.689574 183.946461 142.632 136.287 TBPS_with_APC_dia_010_05-net TBPS APC 2 10 dia 5 close-packed 13.64115 10.34264 13.49164 0.642483 1673.14 2604.18 0.37735 0.587331 0.116025 0.180589 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 11.830924 53.001750 157.588284 197.892730 145.757 144.891 TBPS_with_APC_dia_010_06-net_max-sym TBPS APC 2 10 dia 6 max-symmetry 12.24930 11.25613 12.24252 0.770979 1522.66 1974.97 0.241975 0.313854 0.078875 0.102305 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 13.462546 63.796738 156.314500 180.718653 142.852 116.922 TBPS_with_APC_dia_010_06-net TBPS APC 2 10 dia 6 close-packed 13.24463 10.22291 13.24463 0.770979 1735.21 2250.66 0.276 0.357986 0.0908 0.117772 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 17.273523 74.048243 173.959748 200.818886 156.686 126.771 TBPS_with_APC_dia_010 TBPS APC 2 10 dia 1 none 26.87472 22.32003 25.91387 0.128497 866.02 6739.64 0.8102 6.30523 0.081475 0.634064 CC1(C)OCC(O1)CN=C=NCC1COC(O1)(C)C 1.826564 10.192456 60.216396 106.091677 58.3898 95.8992 TBPS_with_APC_dia_011_02-net TBPS APC 2 11 dia 2 close-packed 17.48595 10.32738 17.48595 0.371375 1835.19 4941.61 0.476025 1.28179 0.1208 0.325278 CCCCCC(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 4.887463 24.564436 103.041562 151.787638 98.1541 127.223 TBPS_with_APC_dia_011 TBPS APC 2 11 dia 1 none 20.13767 16.00966 19.29124 0.185688 1353.73 7290.39 0.701025 3.77529 0.126275 0.68004 CCCCCC(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 2.229171 12.411972 70.815022 120.681474 68.5859 108.27 TBPS_with_APC_dia_012_02-net_max-sym TBPS APC 2 12 dia 2 max-symmetry 12.14970 8.56245 11.13012 0.364108 2159.45 5930.79 0.45655 1.25389 0.1607 0.441353 CCCCCC(=O)OOC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 3.917060 21.891812 117.565879 175.138118 113.649 153.246 TBPS_with_APC_dia_012_02-net TBPS APC 2 12 dia 2 close-packed 16.68080 12.35113 16.68080 0.364108 1758.54 4829.73 0.4893 1.34383 0.116725 0.320578 CCCCCC(=O)OOC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 4.904079 24.591521 102.427604 151.671055 97.5235 127.08 TBPS_with_APC_dia_012_03-net TBPS APC 2 12 dia 3 close-packed 11.29461 6.74059 11.21083 0.546162 2190.05 4009.89 0.26835 0.491338 0.083625 0.153114 CCCCCC(=O)OOC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 8.953788 42.830510 137.756595 173.382736 128.803 130.552 TBPS_with_APC_dia_012 TBPS APC 2 12 dia 1 none 21.80905 17.38400 21.80905 0.182054 1157.78 6359.56 0.723225 3.97259 0.1098 0.603118 CCCCCC(=O)OOC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 2.098845 11.727389 66.994335 115.187018 64.8955 103.46 TBPS_with_APC_dia_013_02-net_max-sym TBPS APC 2 13 dia 2 max-symmetry 13.59136 8.31273 12.31756 0.358421 2172.37 6060.95 0.4945 1.37966 0.163225 0.455401 OC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.420969 24.609155 129.878884 190.943262 125.458 166.334 TBPS_with_APC_dia_013_02-net TBPS APC 2 13 dia 2 close-packed 17.69270 11.38105 17.69270 0.358421 1673.83 4670.03 0.5464 1.52447 0.1247 0.347915 OC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 5.149719 25.565595 109.938793 164.301040 104.789 138.735 TBPS_with_APC_dia_013_03-net_max-sym TBPS APC 2 13 dia 3 max-symmetry 10.78013 8.17063 10.73495 0.537631 2301.22 4280.29 0.311825 0.579998 0.110825 0.206136 OC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 8.167425 43.956813 159.669395 198.943165 151.502 154.986 TBPS_with_APC_dia_013_03-net TBPS APC 2 13 dia 3 close-packed 13.33322 7.97943 13.33322 0.537631 2079.87 3868.59 0.360375 0.670302 0.115325 0.214506 OC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 9.448244 44.559482 150.953825 195.200206 141.506 150.641 TBPS_with_APC_dia_013 TBPS APC 2 13 dia 1 none 22.30402 15.89236 22.01456 0.17921 1177.8 6572.18 0.740275 4.13076 0.1105 0.616594 OC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.246937 12.631680 71.097952 122.012949 68.851 109.381 TBPS_with_APC_dia_014_02-net_max-sym TBPS APC 2 14 dia 2 max-symmetry 14.06011 10.42150 14.01183 0.289302 1956.46 6762.67 0.562875 1.94563 0.162 0.559968 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 3.421104 19.166127 111.722880 177.250842 108.302 158.085 TBPS_with_APC_dia_014_02-net TBPS APC 2 14 dia 2 close-packed 17.24852 12.68416 17.24852 0.289302 1711.84 5917.12 0.586925 2.02876 0.1398 0.483231 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 3.782577 20.583847 105.089656 163.417036 101.307 142.833 TBPS_with_APC_dia_014 TBPS APC 2 14 dia 1 none 23.18588 16.92250 23.18588 0.144651 1022.64 7069.72 0.77965 5.38986 0.105125 0.726748 CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 1.917882 10.948503 64.300712 113.634122 62.3828 102.686 TBPS_with_APC_dia_015_02-net_max-sym TBPS APC 2 15 dia 2 max-symmetry 13.42877 10.92122 13.42877 0.241811 1746.49 7222.56 0.62945 2.60307 0.172575 0.713678 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 2.653769 14.789549 89.246247 151.670668 86.5925 136.881 TBPS_with_APC_dia_015_02-net TBPS APC 2 15 dia 2 close-packed 21.93668 18.74965 21.91233 0.241811 1145.75 4738.22 0.685175 2.83352 0.101575 0.42006 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 2.729320 14.714716 76.415478 124.410575 73.6862 109.696 TBPS_with_APC_dia_015_03-net_max-sym TBPS APC 2 15 dia 3 max-symmetry 11.85217 10.09693 11.84865 0.362716 2569.5 7084.06 0.442625 1.22031 0.152725 0.421059 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 5.047922 28.145069 137.044910 193.454488 131.997 165.309 TBPS_with_APC_dia_015_03-net TBPS APC 2 15 dia 3 close-packed 16.94301 14.42783 16.31419 0.362716 1411.51 3891.51 0.560075 1.54411 0.115025 0.317121 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 4.154881 21.342685 94.731886 144.139456 90.577 122.797 TBPS_with_APC_dia_015_04-net_max-sym TBPS APC 2 15 dia 4 max-symmetry 11.79601 8.41679 11.22698 0.483621 2520.24 5211.18 0.293725 0.607345 0.092275 0.1908 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 7.473472 39.079894 143.933278 185.409185 136.46 146.329 TBPS_with_APC_dia_015_04-net TBPS APC 2 15 dia 4 close-packed 13.84118 11.41495 13.44689 0.483621 1675.14 3463.75 0.43335 0.896052 0.125225 0.258932 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 5.834288 29.000843 116.179720 164.410597 110.345 135.41 TBPS_with_APC_dia_015_05-net TBPS APC 2 15 dia 5 close-packed 12.98338 11.41495 12.98338 0.604527 1867.49 3089.17 0.30885 0.510895 0.101825 0.168438 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 8.151091 40.450772 138.402367 175.355611 130.251 134.905 TBPS_with_APC_dia_015 TBPS APC 2 15 dia 1 none 27.36044 23.04535 27.36044 0.120905 873.661 7225.99 0.813325 6.72696 0.0876 0.724534 O[C@@H]([C@@H]([C@H]1COC(O1)(C)C)O)[C@H]1COC(O1)(C)C 1.712501 9.651190 57.083713 101.378558 55.3712 91.7274 TBPS_with_APC_dia_016_02-net TBPS APC 2 16 dia 2 close-packed 21.14638 14.02707 21.14638 0.319313 1406.22 4403.88 0.5995 1.87747 0.114025 0.357095 Cc1ccc(cc1)S(=O)(=O)OC1C2OC(OC2OC1C1COC(O1)(C)C)(C)C 3.680740 19.053592 87.933593 137.202483 84.2529 118.149 TBPS_with_APC_dia_016 TBPS APC 2 16 dia 1 none 22.83171 18.92657 22.83171 0.159656 1179.54 7388 0.755575 4.73251 0.111325 0.697279 Cc1ccc(cc1)S(=O)(=O)OC1C2OC(OC2OC1C1COC(O1)(C)C)(C)C 2.165291 11.887246 67.532928 115.475826 65.3676 103.589 TBPS_with_APC_dia_017_02-net_max-sym TBPS APC 2 17 dia 2 max-symmetry 14.28258 11.77874 14.07389 0.204863 1482.89 7238.43 0.687375 3.35529 0.151125 0.737688 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.226896 12.532337 77.612226 137.260880 75.3853 124.729 TBPS_with_APC_dia_017_02-net TBPS APC 2 17 dia 2 close-packed 25.93858 21.26556 25.58102 0.204863 954.766 4660.51 0.7425 3.62437 0.08765 0.427847 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.425702 13.185567 70.808413 117.827275 68.3827 104.642 TBPS_with_APC_dia_017_03-net_max-sym TBPS APC 2 17 dia 3 max-symmetry 12.67895 11.57405 12.67895 0.307295 2213.43 7202.95 0.53185 1.73075 0.17185 0.559235 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.719196 21.031380 118.007167 182.567877 114.288 161.536 TBPS_with_APC_dia_017_03-net TBPS APC 2 17 dia 3 close-packed 21.50962 18.48484 21.50962 0.307295 1157.89 3768 0.64005 2.08285 0.0982 0.319563 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.841266 19.676621 87.340696 135.152485 83.4994 115.476 TBPS_with_APC_dia_017_04-net_max-sym TBPS APC 2 17 dia 4 max-symmetry 12.85351 10.19378 12.85351 0.409726 2514.46 6136.94 0.3855 0.940872 0.122675 0.299407 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.947728 32.285155 141.645794 194.385160 135.698 162.1 TBPS_with_APC_dia_017_04-net TBPS APC 2 17 dia 4 close-packed 17.76894 15.56425 17.67585 0.409726 1362.92 3326.42 0.53765 1.31222 0.1066 0.260174 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.591707 27.093425 104.101923 152.384557 98.5102 125.291 TBPS_with_APC_dia_017_05-net_max-sym TBPS APC 2 17 dia 5 max-symmetry 11.68170 10.32576 10.92776 0.512158 2199.87 4295.3 0.29265 0.571406 0.089675 0.175093 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.258209 34.063970 137.354319 180.376669 131.096 146.313 TBPS_with_APC_dia_017_05-net TBPS APC 2 17 dia 5 close-packed 15.58249 11.91775 15.57087 0.512158 1568.27 3062.09 0.437875 0.854961 0.11695 0.228348 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.462443 35.366635 122.813808 169.736426 115.351 134.37 TBPS_with_APC_dia_017_06-net_max-sym TBPS APC 2 17 dia 6 max-symmetry 11.03839 10.54792 11.03839 0.614589 1745.15 2839.53 0.250475 0.407549 0.08025 0.130575 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.320104 33.179451 121.649041 157.105295 115.329 123.926 TBPS_with_APC_dia_017_06-net TBPS APC 2 17 dia 6 close-packed 12.93806 8.87541 12.79590 0.614589 1753.39 2852.94 0.340775 0.554476 0.1102 0.179307 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 9.698024 45.921786 143.413524 182.709971 133.715 136.788 TBPS_with_APC_dia_017_07-net TBPS APC 2 17 dia 7 close-packed 12.27520 8.81126 12.23246 0.717021 1715.86 2393.04 0.25905 0.361287 0.086525 0.120673 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 12.775352 57.777954 150.253445 179.450504 137.478 121.673 TBPS_with_APC_dia_017 TBPS APC 2 17 dia 1 none 29.86697 24.66670 29.64149 0.102432 738.402 7208.74 0.843125 8.23111 0.07495 0.731708 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.552514 8.699893 53.079172 95.748187 51.5267 87.0483 TBPS_with_APC_dia_018_02-net_max-sym TBPS APC 2 18 dia 2 max-symmetry 17.22716 14.72487 17.21658 0.147971 1127.72 7621.28 0.766475 5.17992 0.119525 0.807762 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 1.943769 11.016576 67.026896 119.633855 65.0831 108.617 TBPS_with_APC_dia_018_02-net TBPS APC 2 18 dia 2 close-packed 32.16126 25.11849 32.16126 0.147971 779.37 5267.06 0.797225 5.38773 0.072975 0.493172 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 2.000632 11.108913 61.846474 105.406579 59.8458 94.2977 TBPS_with_APC_dia_018_03-net_max-sym TBPS APC 2 18 dia 3 max-symmetry 16.01512 15.09664 16.01512 0.221956 1690.8 7617.73 0.649625 2.92682 0.177025 0.797569 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 2.648549 15.186757 92.920602 158.684091 90.2721 143.497 TBPS_with_APC_dia_018_03-net TBPS APC 2 18 dia 3 close-packed 27.19510 20.90615 26.89347 0.221956 990.451 4462.38 0.710975 3.20323 0.0873 0.393321 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 2.764156 14.855431 74.039593 119.580238 71.2754 104.725 TBPS_with_APC_dia_018_04-net_max-sym TBPS APC 2 18 dia 4 max-symmetry 15.84941 14.41370 15.84940 0.295941 2246.93 7592.49 0.5372 1.81523 0.1361 0.459889 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 4.366551 24.987895 126.920316 188.106413 122.554 163.119 TBPS_with_APC_dia_018_04-net TBPS APC 2 18 dia 4 close-packed 21.84440 17.70320 21.84440 0.295941 1205.07 4072 0.623175 2.10574 0.10015 0.338412 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 3.571529 18.861611 86.289462 133.690909 82.7179 114.829 TBPS_with_APC_dia_018_05-net_max-sym TBPS APC 2 18 dia 5 max-symmetry 15.20515 14.51220 15.20515 0.369926 2082.28 5628.91 0.4494 1.21484 0.1135 0.306818 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 5.516136 31.315791 139.474101 194.389610 133.958 163.074 TBPS_with_APC_dia_018_05-net TBPS APC 2 18 dia 5 close-packed 16.79973 13.58907 16.53882 0.369926 1416.33 3828.68 0.5357 1.44813 0.1116 0.301682 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 4.358240 22.925084 99.246873 148.826933 94.8886 125.902 TBPS_with_APC_dia_018_06-net_max-sym TBPS APC 2 18 dia 6 max-symmetry 14.92679 14.41370 14.91265 0.443912 1683.45 3792.3 0.4145 0.933744 0.106275 0.239406 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 7.115880 38.938929 148.933612 197.313622 141.818 158.375 TBPS_with_APC_dia_018_06-net TBPS APC 2 18 dia 6 close-packed 15.18985 11.53302 14.81502 0.443912 1629.42 3670.6 0.45 1.01372 0.122 0.274829 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 5.160865 27.389718 115.010849 165.257193 109.85 137.867 TBPS_with_APC_dia_018_07-net TBPS APC 2 18 dia 7 close-packed 14.51829 11.44421 14.51829 0.517897 1778.61 3434.29 0.365475 0.705691 0.109325 0.211094 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 6.583284 34.857684 130.099107 173.507299 123.516 138.65 TBPS_with_APC_dia_018 TBPS APC 2 18 dia 1 none 35.01768 29.76094 35.01768 0.0739853 563.617 7617.97 0.88255 11.9287 0.061575 0.83226 CC1(C)Oc2c(O1)cc(cc2)c1ccc2c(c1)OC(O2)(C)C 1.426711 7.991169 49.040868 89.268258 47.6142 81.2771 TBPS_with_APC_dia_019_02-net_max-sym TBPS APC 2 19 dia 2 max-symmetry 14.94452 12.53880 14.94452 0.203079 1461 7194.22 0.69205 3.40778 0.14835 0.730503 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.235023 12.622196 77.389627 136.753352 75.1546 124.131 TBPS_with_APC_dia_019_02-net TBPS APC 2 19 dia 2 close-packed 27.26266 21.89902 26.17698 0.203079 952.202 4688.82 0.739975 3.64377 0.089375 0.440099 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.238436 12.281942 67.869814 114.090875 65.6314 101.809 TBPS_with_APC_dia_019_03-net_max-sym TBPS APC 2 19 dia 3 max-symmetry 13.76255 12.79654 13.76255 0.304619 2182.53 7164.79 0.538175 1.76672 0.161875 0.531402 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.764601 21.267490 117.362235 180.728958 113.598 159.461 TBPS_with_APC_dia_019_03-net TBPS APC 2 19 dia 3 close-packed 22.29201 18.25892 22.29201 0.304619 1170.93 3843.92 0.6311 2.07177 0.0996 0.326966 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.278441 17.351929 82.351621 129.745803 79.0732 112.394 TBPS_with_APC_dia_019_04-net_max-sym TBPS APC 2 19 dia 4 max-symmetry 14.03097 12.14856 14.02208 0.406159 2325.89 5726.54 0.39475 0.971911 0.1159 0.285356 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.080000 28.144508 133.303091 187.909791 128.223 159.765 TBPS_with_APC_dia_019_04-net TBPS APC 2 19 dia 4 close-packed 17.62484 14.29505 17.44557 0.406159 1391.39 3425.73 0.520725 1.28207 0.10705 0.263567 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.458142 23.038809 97.648049 145.399521 93.1899 122.361 TBPS_with_APC_dia_019_05-net_max-sym TBPS APC 2 19 dia 5 max-symmetry 12.98144 12.35857 12.98144 0.507698 1945.31 3831.63 0.3211 0.632462 0.096375 0.189827 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.976265 32.206683 131.197697 173.944408 125.221 141.738 TBPS_with_APC_dia_019_05-net TBPS APC 2 19 dia 5 close-packed 13.38540 10.35101 13.14211 0.507698 1612.75 3176.6 0.414975 0.817365 0.118325 0.233062 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.744077 29.238131 115.735874 162.303250 109.992 133.065 TBPS_with_APC_dia_019_06-net_max-sym TBPS APC 2 19 dia 6 max-symmetry 12.80339 12.25881 12.80339 0.609238 1705.58 2799.54 0.288525 0.473583 0.090775 0.148998 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.742983 44.361985 142.007398 176.891691 133.264 132.53 TBPS_with_APC_dia_019_06-net TBPS APC 2 19 dia 6 close-packed 12.04238 10.35101 12.04238 0.609238 1832.63 3008.07 0.30835 0.506124 0.102725 0.168612 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.494904 38.993971 135.746228 171.354927 128.251 132.361 TBPS_with_APC_dia_019_07-net TBPS APC 2 19 dia 7 close-packed 11.27720 10.35101 11.27720 0.710778 1585.7 2230.93 0.23455 0.329991 0.075625 0.106398 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 9.041421 45.173625 130.409642 156.905430 121.368 111.732 TBPS_with_APC_dia_019 TBPS APC 2 19 dia 1 none 30.36975 25.17297 29.98425 0.10154 730.296 7192.22 0.8461 8.3327 0.074525 0.73395 O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.559284 8.748287 53.047604 95.609006 51.4883 86.8607 TBPS_with_APC_dia_020_02-net_max-sym TBPS APC 2 20 dia 2 max-symmetry 11.62865 8.94085 11.62862 0.328697 2105.75 6406.34 0.511875 1.55728 0.1759 0.535143 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 3.600269 20.162875 112.168478 172.518628 108.568 152.356 TBPS_with_APC_dia_020_02-net TBPS APC 2 20 dia 2 close-packed 19.94181 15.26216 19.94181 0.328697 1325.08 4031.32 0.597325 1.81725 0.109325 0.332601 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 3.297347 17.304456 83.272359 131.041123 79.975 113.737 TBPS_with_APC_dia_020_03-net_max-sym TBPS APC 2 20 dia 3 max-symmetry 9.42174 8.10789 9.42174 0.493046 2495.15 5060.69 0.304775 0.618147 0.1017 0.206269 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 7.017006 37.170256 140.355887 179.763798 133.339 142.594 TBPS_with_APC_dia_020_03-net TBPS APC 2 20 dia 3 close-packed 14.88592 12.45838 14.88592 0.493046 1519.95 3082.79 0.44115 0.894744 0.107575 0.218185 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 4.621058 23.381929 98.063857 143.159058 93.4428 119.777 TBPS_with_APC_dia_020_04-net_max-sym TBPS APC 2 20 dia 4 max-symmetry 9.09050 6.83347 8.37265 0.657394 2109.83 3209.39 0.160725 0.244488 0.037575 0.0571575 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 8.247176 41.182443 126.960182 155.106574 118.713 113.924 TBPS_with_APC_dia_020_04-net TBPS APC 2 20 dia 4 close-packed 11.98905 8.33396 11.43468 0.657394 1667.77 2536.93 0.2908 0.442352 0.09885 0.150366 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 6.687096 31.880399 114.242614 149.968030 107.556 118.088 TBPS_with_APC_dia_020_05-net TBPS APC 2 20 dia 5 close-packed 9.85610 5.93821 8.92788 0.821743 1661.41 2021.81 0.1482 0.180348 0.042425 0.0516281 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 10.726325 47.558402 117.414704 136.599695 106.688 89.0413 TBPS_with_APC_dia_020_06-net TBPS APC 2 20 dia 6 close-packed 7.52604 5.86009 7.52604 0.986092 1101.24 1116.77 0.06735 0.0682999 0.014225 0.0144256 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 12.449399 43.750523 84.773497 95.481176 72.3241 51.7307 TBPS_with_APC_dia_020 TBPS APC 2 20 dia 1 none 23.56525 18.65826 23.56525 0.164349 1078.5 6562.28 0.753925 4.58735 0.104125 0.633562 OCC1(C)O[C@]2(C)OC(OC2(C2([C@@]1(C)OC(O2)(C)C)C)C)(C)C 2.055618 11.452571 64.331635 110.640273 62.276 99.1877 TBPS_with_APC_dia_021_02-net_max-sym TBPS APC 2 21 dia 2 max-symmetry 14.37216 11.08172 13.82183 0.234552 1655.45 7057.95 0.6478 2.76186 0.162725 0.69377 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 2.507886 14.035952 85.838579 148.664126 83.3307 134.628 TBPS_with_APC_dia_021_02-net TBPS APC 2 21 dia 2 close-packed 23.94133 19.83921 22.98485 0.234552 1073.17 4575.43 0.702225 2.9939 0.09585 0.408652 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 2.748163 14.815509 76.100572 124.223899 73.3524 109.408 TBPS_with_APC_dia_021_03-net_max-sym TBPS APC 2 21 dia 3 max-symmetry 12.14895 9.53132 12.14895 0.351828 2400.23 6822.17 0.4737 1.3464 0.168975 0.480278 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 4.611046 25.823895 132.603158 192.624442 127.992 166.801 TBPS_with_APC_dia_021_03-net TBPS APC 2 21 dia 3 close-packed 18.54481 16.23083 18.19493 0.351828 1309.79 3722.82 0.583275 1.65784 0.107325 0.30505 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 4.224178 21.815804 95.192865 144.292113 90.9687 122.476 TBPS_with_APC_dia_021_04-net_max-sym TBPS APC 2 21 dia 4 max-symmetry 11.11712 8.67600 10.92129 0.469103 2475.06 5276.15 0.337375 0.719191 0.1151 0.245362 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 7.277471 38.461660 150.411093 196.335789 143.134 157.874 TBPS_with_APC_dia_021_04-net TBPS APC 2 21 dia 4 close-packed 14.60633 12.38289 14.47083 0.469103 1559.1 3323.57 0.461825 0.984485 0.1165 0.248346 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 5.940337 29.832512 116.015535 164.280727 110.075 134.448 TBPS_with_APC_dia_021_05-net_max-sym TBPS APC 2 21 dia 5 max-symmetry 9.85616 8.86522 9.73151 0.586379 2159.41 3682.62 0.255375 0.435512 0.083875 0.143039 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 9.229059 44.850817 146.276038 182.765349 137.047 137.915 TBPS_with_APC_dia_021_05-net TBPS APC 2 21 dia 5 close-packed 14.02896 12.25148 13.98722 0.586379 1795.44 3061.91 0.34345 0.585713 0.115575 0.197099 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 7.991175 40.385642 140.439441 181.344799 132.448 140.959 TBPS_with_APC_dia_021_06-net_max-sym TBPS APC 2 21 dia 6 max-symmetry 9.68734 8.65250 9.68734 0.703655 1771.93 2518.18 0.210875 0.299685 0.07255 0.103105 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 10.129570 49.597369 138.957398 166.142068 128.828 116.545 TBPS_with_APC_dia_021_06-net TBPS APC 2 21 dia 6 close-packed 13.57310 12.23390 13.39330 0.703655 1683.07 2391.9 0.23885 0.339442 0.076275 0.108398 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 10.670537 52.412867 145.490848 173.435502 134.82 121.023 TBPS_with_APC_dia_021 TBPS APC 2 21 dia 1 none 28.20511 23.67985 27.77841 0.117276 824.955 7034.31 0.823575 7.02255 0.08245 0.703043 O=C1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 1.667920 9.396697 55.998968 99.982563 54.331 90.5859 TBPS_with_APC_dia_022_02-net TBPS APC 2 22 dia 2 close-packed 22.63016 17.86680 22.47098 0.252466 1312.57 5199.02 0.64875 2.56966 0.104425 0.41362 CC1(C)O[C@H]2[C@@H](O1)OC(C2OCc1ccccc1)[C@@H]1COC(O1)(C)C 3.117244 16.508701 80.018121 127.439512 76.9009 110.931 TBPS_with_APC_dia_022_03-net TBPS APC 2 22 dia 3 close-packed 18.92559 14.41565 18.91269 0.378699 1583.77 4182.13 0.50485 1.33312 0.10545 0.278454 CC1(C)O[C@H]2[C@@H](O1)OC(C2OCc1ccccc1)[C@@H]1COC(O1)(C)C 5.206114 24.863976 98.069410 144.561650 92.8633 119.698 TBPS_with_APC_dia_022_04-net TBPS APC 2 22 dia 4 close-packed 14.18036 11.77053 13.68275 0.504931 1787.67 3540.41 0.365325 0.723514 0.096075 0.190273 CC1(C)O[C@H]2[C@@H](O1)OC(C2OCc1ccccc1)[C@@H]1COC(O1)(C)C 7.625261 34.844661 117.178285 160.567466 109.553 125.723 TBPS_with_APC_dia_022_05-net TBPS APC 2 22 dia 5 close-packed 13.05980 6.91904 13.04856 0.631164 1959.12 3103.97 0.233325 0.369674 0.073925 0.117125 CC1(C)O[C@H]2[C@@H](O1)OC(C2OCc1ccccc1)[C@@H]1COC(O1)(C)C 10.915881 47.584881 136.726759 169.207442 125.811 121.623 TBPS_with_APC_dia_022 TBPS APC 2 22 dia 1 none 25.91250 21.44200 25.79230 0.126233 955.881 7572.36 0.7989 6.32878 0.097625 0.773372 CC1(C)O[C@H]2[C@@H](O1)OC(C2OCc1ccccc1)[C@@H]1COC(O1)(C)C 1.790205 10.019603 59.605445 104.846106 57.8152 94.8265 TBPS_with_APC_dia_023_02-net_max-sym TBPS APC 2 23 dia 2 max-symmetry 13.70065 10.94579 12.37283 0.259776 1887.56 7266.12 0.596375 2.29573 0.171475 0.660089 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 2.872796 16.134269 98.028394 162.749963 95.1556 146.616 TBPS_with_APC_dia_023_02-net TBPS APC 2 23 dia 2 close-packed 20.33200 16.13591 20.33200 0.259776 1333.9 5134.83 0.63625 2.44923 0.111725 0.430083 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 2.885499 15.428839 80.562281 130.885719 77.6768 115.457 TBPS_with_APC_dia_023_03-net_max-sym TBPS APC 2 23 dia 3 max-symmetry 12.01732 9.19868 10.43314 0.389663 2408.67 6181.41 0.4159 1.06733 0.14985 0.384563 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 5.226191 29.103766 141.828615 196.260770 136.602 167.157 TBPS_with_APC_dia_023_03-net TBPS APC 2 23 dia 3 close-packed 15.42389 11.12520 14.75785 0.389663 1713.52 4397.45 0.476 1.22157 0.12435 0.319122 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 4.345941 22.498784 103.495929 154.963439 99.15 132.465 TBPS_with_APC_dia_023_04-net TBPS APC 2 23 dia 4 close-packed 11.16750 8.78677 11.08163 0.519551 2057.33 3959.81 0.319775 0.615483 0.11035 0.212395 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 6.302721 32.948416 131.512150 172.824516 125.209 139.876 TBPS_with_APC_dia_023 TBPS APC 2 23 dia 1 none 24.25701 19.85478 24.25701 0.129888 944.017 7267.94 0.79645 6.13183 0.094375 0.726589 OC([C@@H]1COC(O1)(C)C)[C@H]1COC(O1)(C)C 1.779963 10.128158 59.427247 105.452298 57.6473 95.3241 TBPS_with_APC_dia_024_02-net TBPS APC 2 24 dia 2 close-packed 18.71046 13.18749 18.42047 0.299087 1630.82 5452.64 0.585475 1.95754 0.1269 0.424291 CC(=O)NC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.049816 20.553212 95.043901 147.228204 90.9941 126.675 TBPS_with_APC_dia_024 TBPS APC 2 24 dia 1 none 23.08153 17.43793 23.08153 0.149544 1096.65 7333.29 0.765575 5.11941 0.1071 0.716179 CC(=O)NC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.961281 10.933801 63.917442 111.805370 61.9562 100.872 TBPS_with_APC_dia_025_02-net_max-sym TBPS APC 2 25 dia 2 max-symmetry 14.07172 10.32663 13.55867 0.274357 1842.51 6715.74 0.5949 2.16834 0.168425 0.61389 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.913308 16.404888 97.680063 161.495855 94.7668 145.091 TBPS_with_APC_dia_025_02-net TBPS APC 2 25 dia 2 close-packed 21.52857 17.05488 21.52857 0.274357 1280.72 4668.07 0.6345 2.31268 0.107775 0.392828 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.040437 16.147991 81.161304 130.633509 78.1209 114.486 TBPS_with_APC_dia_025_03-net TBPS APC 2 25 dia 3 close-packed 16.05645 13.29044 15.41972 0.411535 1627.58 3954.9 0.476925 1.15889 0.11795 0.28661 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.806902 24.182833 104.065226 153.640843 99.2583 129.458 TBPS_with_APC_dia_025_04-net TBPS APC 2 25 dia 4 close-packed 12.16873 8.34171 11.49118 0.548714 1933.08 3522.93 0.320525 0.584139 0.108825 0.198327 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.144116 35.486427 131.140384 171.698883 123.996 136.212 TBPS_with_APC_dia_025 TBPS APC 2 25 dia 1 none 25.84097 20.17399 25.30494 0.137178 928.969 6771.97 0.7951 5.7961 0.08995 0.655715 CC(=O)O[C@@H]1C(O[C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.810018 10.137305 59.994511 105.747070 58.1845 95.6098 TBPS_with_APC_dia_026_02-net_max-sym TBPS APC 2 26 dia 2 max-symmetry 15.41498 10.85262 14.95378 0.25913 1821.73 7030.17 0.60265 2.32567 0.165675 0.639351 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.882733 16.177256 96.435278 160.837169 93.5525 144.66 TBPS_with_APC_dia_026_02-net TBPS APC 2 26 dia 2 close-packed 21.05021 16.50418 21.05021 0.25913 1322.98 5105.46 0.646625 2.49537 0.11085 0.427778 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.382763 17.666522 84.128478 134.238722 80.7457 116.572 TBPS_with_APC_dia_026_03-net TBPS APC 2 26 dia 3 close-packed 17.79578 12.99660 17.79578 0.388695 1673.82 4306.25 0.49345 1.26951 0.11925 0.306796 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.708263 27.874541 110.070710 160.015638 104.362 132.141 TBPS_with_APC_dia_026_04-net TBPS APC 2 26 dia 4 close-packed 13.38790 9.04617 13.38790 0.51826 1992.45 3844.5 0.342175 0.660239 0.112825 0.2177 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.629542 40.987357 138.637171 181.502564 130.008 140.515 TBPS_with_APC_dia_026 TBPS APC 2 26 dia 1 none 25.26301 19.95803 24.98032 0.129565 937.595 7236.49 0.8005 6.17837 0.09245 0.713542 O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.784162 10.056669 59.475900 105.665140 57.6917 95.6085 TBPS_with_APC_dia_027_02-net_max-sym TBPS APC 2 27 dia 2 max-symmetry 13.48325 11.14900 13.31931 0.257793 1798.68 6977.22 0.612475 2.37584 0.1685 0.653626 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 2.865594 16.007022 95.265720 159.527394 92.4001 143.52 TBPS_with_APC_dia_027_02-net TBPS APC 2 27 dia 2 close-packed 23.11276 17.56791 23.04069 0.257793 1165.79 4522.2 0.667875 2.59074 0.1014 0.393339 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 2.782393 14.933232 76.455943 124.763975 73.6736 109.831 TBPS_with_APC_dia_027_03-net_max-sym TBPS APC 2 27 dia 3 max-symmetry 12.26632 11.03997 12.26383 0.386689 2599 6721.15 0.421125 1.08905 0.144025 0.372457 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 5.674426 31.694800 146.998982 200.350194 141.325 168.655 TBPS_with_APC_dia_027_03-net TBPS APC 2 27 dia 3 close-packed 18.48818 14.62459 17.45707 0.386689 1415.4 3660.29 0.526725 1.36214 0.109375 0.28285 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 4.072773 20.814644 92.043748 140.232214 87.971 119.418 TBPS_with_APC_dia_027_04-net_max-sym TBPS APC 2 27 dia 4 max-symmetry 12.10405 10.32076 12.10404 0.515586 2339.5 4537.56 0.273 0.529495 0.0851 0.165055 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 8.185124 42.718998 146.718681 183.967944 138.534 141.249 TBPS_with_APC_dia_027_04-net TBPS APC 2 27 dia 4 close-packed 13.70860 10.40808 13.58153 0.515586 1668.98 3237.05 0.389625 0.755694 0.1147 0.222465 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 5.663380 27.996243 110.801403 155.999558 105.138 128.003 TBPS_with_APC_dia_027_05-net_max-sym TBPS APC 2 27 dia 5 max-symmetry 11.11335 10.59251 11.10544 0.644482 1852.54 2874.46 0.2171 0.33686 0.069675 0.10811 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 11.318263 52.408643 142.115557 169.909613 130.797 117.501 TBPS_with_APC_dia_027_05-net TBPS APC 2 27 dia 5 close-packed 10.55073 7.82786 10.43607 0.644482 1898.44 2945.69 0.254 0.394115 0.085225 0.132238 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 8.229615 40.525315 130.557264 161.776714 122.328 121.251 TBPS_with_APC_dia_027 TBPS APC 2 27 dia 1 none 26.02088 22.05784 25.99111 0.128896 901.219 6991.81 0.8059 6.25231 0.08995 0.697847 O[C@H]1[C@H](OC2C1OC(O2)(C)C)C1COC(O1)(C)C 1.798570 10.045071 58.981474 104.403194 57.1829 94.3581 TBPS_with_APC_dia_028_02-net_max-sym TBPS APC 2 28 dia 2 max-symmetry 14.35407 11.78531 14.31885 0.19653 1437.68 7315.34 0.69175 3.51983 0.141875 0.721901 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 2.229269 12.524047 77.239614 136.484523 75.0103 123.96 TBPS_with_APC_dia_028_02-net TBPS APC 2 28 dia 2 close-packed 26.25778 21.70025 25.65135 0.19653 940.542 4785.75 0.737675 3.7535 0.0851 0.433014 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 2.341841 12.745585 68.916945 115.033622 66.5751 102.288 TBPS_with_APC_dia_028_03-net_max-sym TBPS APC 2 28 dia 3 max-symmetry 12.71444 11.17846 12.36659 0.294794 2155.61 7312.25 0.54345 1.84349 0.1828 0.620093 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 3.635362 20.610224 115.861424 178.865577 112.226 158.255 TBPS_with_APC_dia_028_03-net TBPS APC 2 28 dia 3 close-packed 21.18367 18.13181 20.61918 0.294794 1160.21 3935.66 0.6317 2.14285 0.096025 0.325735 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 3.616430 18.619819 84.127972 131.485108 80.5115 112.865 TBPS_with_APC_dia_028_04-net_max-sym TBPS APC 2 28 dia 4 max-symmetry 12.46364 9.99029 12.29262 0.393059 2573.14 6546.44 0.3944 1.00341 0.12115 0.308223 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 6.228221 34.211051 149.898575 203.873217 143.67 169.662 TBPS_with_APC_dia_028_04-net TBPS APC 2 28 dia 4 close-packed 16.68112 14.20278 16.66479 0.393059 1381.56 3514.88 0.52625 1.33886 0.10585 0.269298 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 5.064598 24.954570 100.106326 148.189098 95.0417 123.235 TBPS_with_APC_dia_028_05-net_max-sym TBPS APC 2 28 dia 5 max-symmetry 11.03738 10.41186 10.99400 0.491324 1991.19 4052.69 0.32185 0.655067 0.10665 0.217066 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 6.665314 35.385221 135.462023 176.475699 128.797 141.09 TBPS_with_APC_dia_028_05-net TBPS APC 2 28 dia 5 close-packed 12.37841 10.56125 12.28985 0.491324 1606.18 3269.08 0.420025 0.854884 0.11635 0.236809 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 6.543270 32.002481 119.260269 166.027516 112.717 134.025 TBPS_with_APC_dia_028_06-net_max-sym TBPS APC 2 28 dia 6 max-symmetry 11.28962 9.97403 11.19748 0.589589 1745.4 2960.37 0.287425 0.487501 0.096175 0.163122 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 9.044795 45.416935 142.109563 176.564452 133.065 131.148 TBPS_with_APC_dia_028_06-net TBPS APC 2 28 dia 6 close-packed 11.30051 10.28667 11.13406 0.589589 1823.28 3092.46 0.313875 0.532362 0.10175 0.172578 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 8.621186 42.957641 140.487926 176.228588 131.867 133.271 TBPS_with_APC_dia_028_07-net_max-sym TBPS APC 2 28 dia 7 max-symmetry 10.81746 10.17302 10.51463 0.687854 1638.66 2382.28 0.270125 0.392707 0.090725 0.131896 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 14.664398 63.565528 157.923111 186.139650 143.259 122.574 TBPS_with_APC_dia_028_07-net TBPS APC 2 28 dia 7 close-packed 10.70517 10.28368 10.70517 0.687854 1568.01 2279.57 0.2495 0.362722 0.07915 0.115068 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 10.744399 50.437169 136.597905 163.876341 125.854 113.439 TBPS_with_APC_dia_028 TBPS APC 2 28 dia 1 none 30.87726 25.45430 30.66613 0.0982648 718.247 7309.29 0.846175 8.61117 0.071225 0.724827 CC1(C)OCC(O1)[C@@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 1.555399 8.729037 53.057384 95.602351 51.502 86.8733 TBPS_with_APC_dia_029_02-net_max-sym TBPS APC 2 29 dia 2 max-symmetry 15.44477 11.16002 14.80855 0.243281 1730.22 7112.01 0.6268 2.57644 0.1614 0.66343 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.680217 15.037996 91.299661 155.069580 88.6194 140.032 TBPS_with_APC_dia_029_02-net TBPS APC 2 29 dia 2 close-packed 22.36560 16.56685 21.24968 0.243281 1312.89 5396.58 0.657975 2.70459 0.111425 0.458009 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.998385 16.061733 81.454409 131.407793 78.456 115.346 TBPS_with_APC_dia_029_03-net_max-sym TBPS APC 2 29 dia 3 max-symmetry 12.42036 9.44775 12.22565 0.364922 2301.7 6307.39 0.4672 1.28027 0.16535 0.453111 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.748448 26.465663 133.914537 192.883640 129.166 166.418 TBPS_with_APC_dia_029_03-net TBPS APC 2 29 dia 3 close-packed 18.00063 12.96974 18.00063 0.364922 1719.67 4712.42 0.4983 1.3655 0.122425 0.335483 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.607545 24.166737 106.870765 158.770282 102.263 134.604 TBPS_with_APC_dia_029_04-net TBPS APC 2 29 dia 4 close-packed 13.18316 9.69370 13.18316 0.486562 2086.07 4287.37 0.345825 0.710751 0.117625 0.241747 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.652445 34.671880 137.117357 182.633582 130.465 147.962 TBPS_with_APC_dia_029 TBPS APC 2 29 dia 1 none 26.62979 19.82244 25.84023 0.121641 878.239 7219.94 0.81325 6.68568 0.0891 0.732486 O=C1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.718221 9.651121 57.827677 103.078927 56.1095 93.4278 TBPS_with_APC_dia_030_02-net_max-sym TBPS APC 2 30 dia 2 max-symmetry 12.99144 9.22545 12.47890 0.284285 1949.14 6856.29 0.573625 2.01778 0.178975 0.629562 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 3.100666 17.345385 103.932419 169.675485 100.832 152.33 TBPS_with_APC_dia_030_02-net TBPS APC 2 30 dia 2 close-packed 21.12265 16.49175 20.76583 0.284285 1258.83 4428.05 0.6404 2.25267 0.111175 0.391069 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 3.067288 16.452447 83.434347 133.492781 80.3671 117.04 TBPS_with_APC_dia_030_03-net_max-sym TBPS APC 2 30 dia 3 max-symmetry 11.50363 8.74985 10.98779 0.426428 2591.08 6076.25 0.382675 0.897398 0.13595 0.318812 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 6.670798 36.338001 153.846566 203.502436 147.176 167.164 TBPS_with_APC_dia_030_03-net TBPS APC 2 30 dia 3 close-packed 16.28074 13.22747 15.94775 0.426428 1522.6 3570.58 0.497125 1.16579 0.120275 0.282053 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 4.802482 24.306253 103.344225 152.465759 98.5417 128.16 TBPS_with_APC_dia_030_04-net_max-sym TBPS APC 2 30 dia 4 max-symmetry 10.26084 7.73788 9.58071 0.56857 2233.27 3927.87 0.24215 0.425893 0.07905 0.139033 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 7.981898 41.718945 143.444861 178.113931 135.463 136.395 TBPS_with_APC_dia_030_04-net TBPS APC 2 30 dia 4 close-packed 12.53945 8.58590 12.52067 0.56857 1781.14 3132.67 0.353125 0.621076 0.1176 0.206835 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 7.068048 34.372614 126.744069 168.763904 119.676 134.391 TBPS_with_APC_dia_030_05-net_max-sym TBPS APC 2 30 dia 5 max-symmetry 9.10524 8.01681 8.57154 0.710713 1696.95 2387.68 0.1819 0.25594 0.054425 0.0765781 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 9.413999 45.509205 126.608274 150.738788 117.194 105.23 TBPS_with_APC_dia_030_05-net TBPS APC 2 30 dia 5 close-packed 10.76774 7.36152 10.58322 0.710713 1870.97 2632.53 0.21945 0.308775 0.0706 0.0993369 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 10.718133 51.132528 139.876035 166.438313 129.158 115.306 TBPS_with_APC_dia_030 TBPS APC 2 30 dia 1 none 24.73631 18.66647 24.69491 0.142143 977.203 6874.81 0.78645 5.53283 0.100275 0.705454 OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 1.892787 10.652543 61.884515 108.904118 59.9917 98.2516 TBPS_with_APC_dia_031_02-net_max-sym TBPS APC 2 31 dia 2 max-symmetry 13.48764 10.84033 13.48763 0.285708 1928.91 6751.34 0.57325 2.00642 0.1667 0.583463 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 3.086623 17.368245 102.277092 166.171742 99.1905 148.803 TBPS_with_APC_dia_031_02-net TBPS APC 2 31 dia 2 close-packed 20.82506 16.49060 20.81889 0.285708 1342.83 4700.03 0.615725 2.15509 0.10975 0.384134 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 3.012660 15.661120 78.898197 127.769954 75.8855 112.109 TBPS_with_APC_dia_031_03-net_max-sym TBPS APC 2 31 dia 3 max-symmetry 12.02187 10.69506 12.02187 0.428562 2566.81 5989.36 0.37535 0.875836 0.1299 0.303107 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 6.309078 34.715341 147.835468 196.485781 141.526 161.77 TBPS_with_APC_dia_031_03-net TBPS APC 2 31 dia 3 close-packed 16.96755 12.24772 15.81958 0.428562 1643.81 3835.64 0.44535 1.03917 0.1069 0.249439 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 4.663867 22.857489 97.050792 144.344272 92.3869 121.487 TBPS_with_APC_dia_031_04-net_max-sym TBPS APC 2 31 dia 4 max-symmetry 11.80845 10.12927 11.24858 0.571416 2263.86 3961.84 0.2285 0.399884 0.069475 0.121584 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 8.871516 44.892260 142.133395 175.559745 133.262 130.667 TBPS_with_APC_dia_031_04-net TBPS APC 2 31 dia 4 close-packed 11.48852 8.19709 11.47122 0.571416 1899.93 3324.95 0.28175 0.493074 0.091175 0.15956 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 6.986954 32.796805 117.855342 155.218187 110.868 122.421 TBPS_with_APC_dia_031_05-net TBPS APC 2 31 dia 5 close-packed 9.23171 7.34817 9.21628 0.71427 1871.86 2620.66 0.1317 0.184384 0.029875 0.0418259 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 11.167965 49.031320 120.884788 142.829062 109.717 93.7977 TBPS_with_APC_dia_031 TBPS APC 2 31 dia 1 none 24.17532 19.25456 23.86021 0.142854 1008.99 7063.08 0.7832 5.48252 0.098825 0.691791 OC1O[C@@H]([C@H]2C1OC(O2)(C)C)C1COC(O1)(C)C 1.842853 10.389973 60.964948 107.711648 59.1221 97.3217 TBPS_with_APC_dia_032_02-net TBPS APC 2 32 dia 2 close-packed 17.05346 10.99014 16.80127 0.358797 1952.94 5443.03 0.51455 1.4341 0.141975 0.395697 NS(=O)(=O)OC[C@]12OC[C@H]3[C@@H](C1OC(O2)(C)C)OC(O3)(C)C 4.525455 23.419905 110.869345 166.696366 106.344 143.276 TBPS_with_APC_dia_032 TBPS APC 2 32 dia 1 none 21.71580 17.25271 21.70226 0.179399 1222.54 6814.67 0.736825 4.10719 0.10995 0.612881 NS(=O)(=O)OC[C@]12OC[C@H]3[C@@H](C1OC(O2)(C)C)OC(O3)(C)C 2.170901 12.031289 68.655217 118.030491 66.4843 105.999 TBPS_with_APC_dia_033_02-net_max-sym TBPS APC 2 33 dia 2 max-symmetry 13.59985 9.22074 13.54457 0.288918 2004.16 6936.77 0.562825 1.94804 0.174025 0.602333 OC[C@]12OC[C@H]3[C@@H](C1OC(O2)(C)C)OC(O3)(C)C 3.170165 17.793946 105.650010 170.788307 102.48 152.994 TBPS_with_APC_dia_033_02-net TBPS APC 2 33 dia 2 close-packed 19.84651 15.63472 19.83997 0.288918 1318.62 4564 0.622475 2.1545 0.1108 0.383499 OC[C@]12OC[C@H]3[C@@H](C1OC(O2)(C)C)OC(O3)(C)C 3.198680 16.906486 84.449266 134.501349 81.2506 117.595 TBPS_with_APC_dia_033 TBPS APC 2 33 dia 1 none 24.19715 18.25876 24.19715 0.144459 1009.85 6990.56 0.77985 5.39841 0.098725 0.683411 OC[C@]12OC[C@H]3[C@@H](C1OC(O2)(C)C)OC(O3)(C)C 1.896421 10.666143 62.227403 109.177026 60.331 98.5109 TBPS_with_APC_dia_034_02-net TBPS APC 2 34 dia 2 close-packed 20.73728 16.36226 20.71726 0.273976 1363.01 4974.95 0.62805 2.29236 0.117025 0.427137 CC1(C)O[C@@H]2[C@@H](O1)O[C@@H](C2OCc1ccccc1)C1COC(O1)(C)C 3.114729 16.491606 80.613194 128.452974 77.4985 111.961 TBPS_with_APC_dia_034 TBPS APC 2 34 dia 1 none 23.79321 19.30980 23.14566 0.136988 1027.85 7503.21 0.783575 5.72004 0.10525 0.768317 CC1(C)O[C@@H]2[C@@H](O1)O[C@@H](C2OCc1ccccc1)C1COC(O1)(C)C 1.887320 10.540597 62.439125 109.272547 60.5518 98.7319 TBPS_with_APC_dia_035_02-net_max-sym TBPS APC 2 35 dia 2 max-symmetry 17.96128 13.42142 17.25513 0.179536 1281.17 7135.97 0.72775 4.0535 0.124775 0.694985 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 2.005925 11.342627 66.977653 118.493120 64.9717 107.15 TBPS_with_APC_dia_035_02-net TBPS APC 2 35 dia 2 close-packed 31.03051 24.43117 30.94326 0.179536 846.5 4714.92 0.7695 4.28604 0.073675 0.410363 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 1.986828 10.981315 60.120197 101.939027 58.1334 90.9577 TBPS_with_APC_dia_035_03-net_max-sym TBPS APC 2 35 dia 3 max-symmetry 14.76555 11.91883 13.54286 0.269305 1919.59 7127.95 0.595375 2.21079 0.17915 0.665232 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 2.794605 16.079386 94.249252 156.147823 91.4546 140.068 TBPS_with_APC_dia_035_03-net TBPS APC 2 35 dia 3 close-packed 25.30843 20.38237 24.69982 0.269305 1047.69 3890.35 0.6721 2.49569 0.084425 0.313493 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 2.670923 14.341058 70.149545 113.168950 67.4786 98.8279 TBPS_with_APC_dia_035_04-net_max-sym TBPS APC 2 35 dia 4 max-symmetry 14.41414 10.55100 14.41412 0.359073 2489.07 6931.95 0.461575 1.28546 0.13825 0.385019 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 4.787633 27.069673 124.920243 180.966011 120.133 153.896 TBPS_with_APC_dia_035_04-net TBPS APC 2 35 dia 4 close-packed 19.89171 16.90636 19.89171 0.359073 1252.41 3487.91 0.57465 1.60037 0.095025 0.26464 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 3.392856 17.848066 80.336403 124.426048 76.9435 106.578 TBPS_with_APC_dia_035_05-net_max-sym TBPS APC 2 35 dia 5 max-symmetry 12.55147 11.03343 12.54974 0.448841 2351.57 5239.22 0.359425 0.800785 0.09945 0.221571 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 6.741618 34.809258 127.654814 173.122606 120.913 138.313 TBPS_with_APC_dia_035_05-net TBPS APC 2 35 dia 5 close-packed 16.52893 12.47254 16.51073 0.448841 1457.32 3246.86 0.4806 1.07076 0.1049 0.233713 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 4.101693 21.514931 91.405061 136.579647 87.3034 115.065 TBPS_with_APC_dia_035_06-net_max-sym TBPS APC 2 35 dia 6 max-symmetry 11.82212 10.84715 11.81508 0.538609 2010.34 3732.46 0.30645 0.568966 0.0859 0.159485 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 7.901805 39.126568 131.204818 170.121528 123.303 130.995 TBPS_with_APC_dia_035_06-net TBPS APC 2 35 dia 6 close-packed 15.11132 12.03002 15.10260 0.538609 1654.46 3071.73 0.3864 0.717403 0.108975 0.202327 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 4.843299 25.803906 105.408455 149.274658 100.565 123.471 TBPS_with_APC_dia_035_07-net_max-sym TBPS APC 2 35 dia 7 max-symmetry 11.86708 10.58769 11.86708 0.628377 1741.39 2771.25 0.2724 0.433498 0.07995 0.127232 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 7.539467 36.615916 123.583514 159.888822 116.044 123.273 TBPS_with_APC_dia_035_07-net TBPS APC 2 35 dia 7 close-packed 13.61678 11.87805 13.61678 0.628377 1702.3 2709.03 0.29525 0.469861 0.0842 0.133996 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 6.292274 32.253034 114.882254 150.912915 108.59 118.66 TBPS_with_APC_dia_035 TBPS APC 2 35 dia 1 none 35.26962 28.86622 35.26962 0.0897682 641.776 7149.26 0.86415 9.62646 0.063075 0.702643 NC(COC1C2CO[C@@H](O2)[C@H]2[C@H]1OC(O2)(C)C)COC1C2CO[C@H](O2)[C@@H]2[C@@H]1OC(O2)(C)C 1.452420 8.182863 49.081436 88.573911 47.629 80.391 TBPS_with_APC_dia_036_02-net_max-sym TBPS APC 2 36 dia 2 max-symmetry 14.47338 11.00693 13.26474 0.250758 1669.12 6656.29 0.639375 2.54977 0.162025 0.646141 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.684109 15.078337 91.835916 156.403547 89.1518 141.325 TBPS_with_APC_dia_036_02-net TBPS APC 2 36 dia 2 close-packed 23.36569 17.26342 23.20972 0.250758 1150 4586.09 0.68335 2.72514 0.1015 0.404773 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.042884 16.146976 80.681115 130.138932 77.6382 113.992 TBPS_with_APC_dia_036_03-net_max-sym TBPS APC 2 36 dia 3 max-symmetry 12.29134 9.85113 12.28746 0.376137 2376.96 6319.4 0.4665 1.24024 0.16125 0.4287 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.112287 28.420859 140.472786 198.741522 135.36 170.321 TBPS_with_APC_dia_036_03-net TBPS APC 2 36 dia 3 close-packed 18.01562 13.67157 18.01562 0.376137 1463.2 3890.06 0.550125 1.46257 0.11565 0.307468 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.789046 24.359737 103.932749 155.141386 99.1437 130.782 TBPS_with_APC_dia_036_04-net_max-sym TBPS APC 2 36 dia 4 max-symmetry 11.56987 9.31628 10.96819 0.501516 2461.82 4908.76 0.320875 0.63981 0.1069 0.213154 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.121402 38.794975 152.301415 195.932877 145.18 157.138 TBPS_with_APC_dia_036_04-net TBPS APC 2 36 dia 4 close-packed 12.68133 10.02546 12.02149 0.501516 1779.07 3547.39 0.4159 0.829286 0.12765 0.254528 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.802145 34.138727 131.907111 180.680818 125.105 146.542 TBPS_with_APC_dia_036_05-net_max-sym TBPS APC 2 36 dia 5 max-symmetry 10.48042 9.42084 10.48042 0.626895 1948.89 3108.8 0.2385 0.380447 0.085375 0.136187 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.511926 40.050981 136.858546 169.685643 129.347 129.635 TBPS_with_APC_dia_036_05-net TBPS APC 2 36 dia 5 close-packed 10.94999 9.49659 10.75093 0.626895 1906.33 3040.91 0.28945 0.46172 0.1015 0.161909 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 9.484129 48.310650 153.371311 187.815503 143.887 139.505 TBPS_with_APC_dia_036 TBPS APC 2 36 dia 1 none 27.37087 21.45632 27.37087 0.125379 836.644 6672.92 0.818875 6.5312 0.083775 0.668175 ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.738286 9.765515 58.112631 103.456565 56.3743 93.691 TBPS_with_APC_dia_037_02-net_max-sym TBPS APC 2 37 dia 2 max-symmetry 14.51300 12.18759 14.32088 0.193995 1430.25 7372.62 0.69875 3.60189 0.148175 0.763807 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 2.191917 12.298743 75.974240 134.785944 73.7823 122.487 TBPS_with_APC_dia_037_02-net TBPS APC 2 37 dia 2 close-packed 26.92852 21.62580 26.50623 0.193995 934.734 4818.33 0.745975 3.84533 0.0884 0.455681 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 2.288614 12.426881 67.926991 114.063253 65.6384 101.636 TBPS_with_APC_dia_037_03-net_max-sym TBPS APC 2 37 dia 3 max-symmetry 12.52486 11.14924 11.80751 0.290993 2143.45 7365.98 0.5489 1.8863 0.19045 0.654483 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 3.479630 19.757856 113.754127 177.930289 110.274 158.172 TBPS_with_APC_dia_037_03-net TBPS APC 2 37 dia 3 close-packed 21.70143 18.56228 21.19809 0.290993 1150.91 3955.12 0.64075 2.20194 0.101025 0.347173 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 3.404927 17.843194 82.846161 130.169471 79.4412 112.326 TBPS_with_APC_dia_037_04-net_max-sym TBPS APC 2 37 dia 4 max-symmetry 12.59515 10.42451 12.53177 0.387991 2740.81 7064.12 0.401 1.03353 0.122775 0.316438 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 7.054559 37.544953 153.642659 205.826695 146.588 168.282 TBPS_with_APC_dia_037_04-net TBPS APC 2 37 dia 4 close-packed 16.98728 14.25577 16.98728 0.387991 1367.85 3525.47 0.533425 1.37484 0.11135 0.286991 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 4.660551 23.742600 98.538483 146.846971 93.8779 123.104 TBPS_with_APC_dia_037_05-net_max-sym TBPS APC 2 37 dia 5 max-symmetry 11.45453 10.63030 11.45453 0.484988 2104.03 4338.32 0.3046 0.628056 0.094075 0.193974 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 5.353813 28.806623 122.006727 164.843773 116.653 136.037 TBPS_with_APC_dia_037_05-net TBPS APC 2 37 dia 5 close-packed 12.77842 10.42675 12.77842 0.484988 1584.43 3266.94 0.430425 0.887496 0.123825 0.255315 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 6.015852 30.250738 116.986215 164.372052 110.97 134.121 TBPS_with_APC_dia_037_06-net_max-sym TBPS APC 2 37 dia 6 max-symmetry 11.22525 10.40325 11.22525 0.581986 1689.79 2903.49 0.271325 0.466205 0.089375 0.153569 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 6.474192 33.767772 120.500443 154.488523 114.026 120.721 TBPS_with_APC_dia_037_06-net TBPS APC 2 37 dia 6 close-packed 11.23497 10.40894 11.18676 0.581986 1807.07 3105.01 0.327325 0.562428 0.10985 0.18875 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 7.816792 40.129979 137.993919 175.027589 130.177 134.898 TBPS_with_APC_dia_037_07-net_max-sym TBPS APC 2 37 dia 7 max-symmetry 10.93086 10.41549 10.93086 0.678984 1564.36 2303.97 0.254575 0.374935 0.085875 0.126476 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 9.425150 46.930545 134.358713 162.243583 124.934 115.313 TBPS_with_APC_dia_037_07-net TBPS APC 2 37 dia 7 close-packed 11.00399 10.40894 10.97593 0.678984 1567.33 2308.35 0.256025 0.377071 0.084825 0.124929 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 9.479151 47.026625 134.503495 162.568431 125.024 115.542 TBPS_with_APC_dia_037 TBPS APC 2 37 dia 1 none 30.82737 25.28736 30.80955 0.0969976 712.747 7348.09 0.84925 8.75537 0.075175 0.775019 CC1(C)OCC(O1)[C@H]1O[C@H]2[C@@H](C1)OC(O2)(C)C 1.543911 8.649087 52.434185 94.930996 50.8903 86.2819 TBPS_with_APC_dia_038_02-net_max-sym TBPS APC 2 38 dia 2 max-symmetry 13.41097 11.12056 13.41097 0.249106 1705.84 6847.84 0.631625 2.53556 0.172725 0.693379 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 2.708409 15.119615 91.734898 155.708405 89.0265 140.589 TBPS_with_APC_dia_038_02-net TBPS APC 2 38 dia 2 close-packed 24.91492 19.26946 24.91492 0.249106 1070.53 4297.5 0.700875 2.81356 0.09805 0.393607 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 2.686434 14.537707 76.567616 125.063987 73.8812 110.526 TBPS_with_APC_dia_038_03-net_max-sym TBPS APC 2 38 dia 3 max-symmetry 12.02070 11.46172 12.02070 0.373659 2540.11 6797.93 0.4475 1.19761 0.149425 0.399896 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 5.320880 29.899736 144.628487 201.028152 139.308 171.128 TBPS_with_APC_dia_038_03-net TBPS APC 2 38 dia 3 close-packed 20.46217 16.00644 20.40024 0.373659 1274.39 3410.57 0.580275 1.55295 0.1046 0.279934 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 4.127046 21.100088 93.165493 141.727765 89.0384 120.628 TBPS_with_APC_dia_038_04-net_max-sym TBPS APC 2 38 dia 4 max-symmetry 12.11359 10.20933 12.07141 0.498213 2288.86 4594.14 0.2961 0.594325 0.097225 0.195148 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 7.580851 39.609786 145.081060 185.803166 137.5 146.193 TBPS_with_APC_dia_038_04-net TBPS APC 2 38 dia 4 close-packed 16.15795 12.54148 15.93796 0.498213 1487.35 2985.38 0.462375 0.928068 0.111275 0.223348 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 5.942828 28.868054 111.079500 158.126488 105.137 129.258 TBPS_with_APC_dia_038_05-net_max-sym TBPS APC 2 38 dia 5 max-symmetry 11.21676 10.65045 11.21676 0.622766 1829.72 2938.06 0.239875 0.385177 0.080375 0.129061 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 10.742719 51.348046 144.723046 174.598412 133.98 123.25 TBPS_with_APC_dia_038_05-net TBPS APC 2 38 dia 5 close-packed 11.77869 8.61216 11.70916 0.622766 1699.49 2728.95 0.348525 0.559641 0.114575 0.183978 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 7.998926 38.652019 132.314025 172.230617 124.315 133.579 TBPS_with_APC_dia_038_06-net_max-sym TBPS APC 2 38 dia 6 max-symmetry 11.64810 10.02628 11.64810 0.747319 1669.59 2234.1 0.212125 0.283848 0.071225 0.0953074 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 17.764322 70.521012 155.137267 178.123373 137.373 107.602 TBPS_with_APC_dia_038_06-net TBPS APC 2 38 dia 6 close-packed 10.39050 7.59057 10.36397 0.747319 1812.52 2425.36 0.2345 0.313788 0.082575 0.110495 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 11.268503 54.274844 145.664649 171.598129 134.396 117.323 TBPS_with_APC_dia_038 TBPS APC 2 38 dia 1 none 27.84794 22.64664 27.65512 0.124553 850.343 6827.15 0.816325 6.55403 0.0875 0.702511 OC1C2OC(O[C@H]2[C@H](C2[C@H]1OC(O2)(C)C)O)(C)C 1.759237 9.817155 57.989723 103.027144 56.2305 93.21 TBPS_with_APC_dia_039_02-net_max-sym TBPS APC 2 39 dia 2 max-symmetry 13.04456 9.75977 13.04456 0.393854 2251.73 5717.18 0.36605 0.929406 0.110175 0.279736 CCCCCCCCCCCCCC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 5.789852 29.209133 121.564724 167.942229 115.775 138.733 TBPS_with_APC_dia_039_02-net TBPS APC 2 39 dia 2 close-packed 13.36489 10.73727 13.32817 0.393854 2243.33 5695.83 0.3682 0.934865 0.10995 0.279164 CCCCCCCCCCCCCC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 5.977787 29.912229 122.828379 169.217972 116.851 139.306 TBPS_with_APC_dia_039 TBPS APC 2 39 dia 1 none 23.07254 15.43901 23.07254 0.196927 1637.43 8314.92 0.64225 3.26136 0.13425 0.681725 CCCCCCCCCCCCCC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 2.717742 14.455084 77.914112 129.006381 75.1964 114.551 TBPS_with_APC_dia_040 TBPS APC 2 40 dia 1 none 18.79863 12.76046 18.74530 0.229814 1764.56 7678.2 0.60805 2.64584 0.140375 0.61082 CCCCCCCCCCCCCC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)OS(=O)(=O)C)(C)C 2.958624 16.341297 86.975328 139.818815 84.0167 123.478 TBPS_with_APC_dia_041_02-net_max-sym TBPS APC 2 41 dia 2 max-symmetry 14.58917 11.24735 13.97827 0.219926 1596.78 7260.53 0.659275 2.99771 0.16365 0.744113 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.411871 13.437274 81.918365 142.528415 79.5065 129.091 TBPS_with_APC_dia_041_02-net TBPS APC 2 41 dia 2 close-packed 25.70063 20.07051 25.70063 0.219926 1054.52 4794.9 0.708025 3.21938 0.094825 0.431167 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.732838 14.410030 72.695675 119.066980 69.9628 104.657 TBPS_with_APC_dia_041_03-net_max-sym TBPS APC 2 41 dia 3 max-symmetry 12.32539 10.39775 12.02175 0.329889 2295.09 6957.16 0.49455 1.49914 0.171475 0.519796 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.225534 23.540424 123.873305 184.765983 119.648 161.226 TBPS_with_APC_dia_041_03-net TBPS APC 2 41 dia 3 close-packed 21.16620 16.70585 20.57937 0.329889 1300.93 3943.54 0.590875 1.79113 0.103425 0.313514 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.460328 21.493418 89.388803 137.030551 84.9285 115.537 TBPS_with_APC_dia_041_04-net_max-sym TBPS APC 2 41 dia 4 max-symmetry 11.96680 9.97369 10.96709 0.439852 2482.62 5644.22 0.35465 0.806293 0.111775 0.254119 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.805170 35.463343 141.864111 189.029151 135.059 153.566 TBPS_with_APC_dia_041_04-net TBPS APC 2 41 dia 4 close-packed 16.89801 12.34443 16.89801 0.439852 1556.35 3538.36 0.4733 1.07604 0.113125 0.257189 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.375613 29.258302 108.003925 155.473040 101.628 126.215 TBPS_with_APC_dia_041_05-net_max-sym TBPS APC 2 41 dia 5 max-symmetry 10.80396 9.70593 10.44215 0.549815 2036.13 3703.29 0.273425 0.497303 0.08625 0.156871 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.953753 35.980014 132.143385 169.488391 125.19 133.508 TBPS_with_APC_dia_041_05-net TBPS APC 2 41 dia 5 close-packed 13.84776 9.41248 12.83752 0.549815 1802.29 3277.99 0.3583 0.651673 0.11605 0.211071 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.478999 38.674768 129.937748 172.099525 121.459 133.425 TBPS_with_APC_dia_041 TBPS APC 2 41 dia 1 none 28.60474 23.02194 28.11455 0.109963 796.665 7244.84 0.82905 7.53935 0.082775 0.752753 NC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.628302 9.099142 54.513914 97.799365 52.8856 88.7002 TBPS_with_APC_dia_042_02-net_max-sym TBPS APC 2 42 dia 2 max-symmetry 16.87940 12.75267 16.58507 0.188804 1458.69 7725.98 0.690775 3.6587 0.146375 0.775277 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 2.143855 12.007379 72.576256 127.993863 70.4324 115.986 TBPS_with_APC_dia_042_02-net TBPS APC 2 42 dia 2 close-packed 27.37147 21.61573 26.06298 0.188804 999.834 5295.63 0.735325 3.89466 0.08925 0.472714 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 2.381458 12.779143 67.197267 112.024715 64.8158 99.2456 TBPS_with_APC_dia_042_03-net_max-sym TBPS APC 2 42 dia 3 max-symmetry 14.57666 11.99762 14.11955 0.283205 2161.33 7631.68 0.541 1.91028 0.1807 0.638053 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 3.249899 18.529949 105.709529 167.797572 102.46 149.268 TBPS_with_APC_dia_042_03-net TBPS APC 2 42 dia 3 close-packed 22.99045 17.37764 22.99045 0.283205 1264.78 4465.95 0.624975 2.20679 0.10265 0.362458 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 3.581314 18.419967 83.264477 130.119999 79.6832 111.7 TBPS_with_APC_dia_042_04-net_max-sym TBPS APC 2 42 dia 4 max-symmetry 13.42456 11.56486 13.39936 0.377607 2610.35 6912.86 0.395825 1.04825 0.1241 0.328649 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 5.603050 31.036733 136.594427 188.604137 130.991 157.567 TBPS_with_APC_dia_042_04-net TBPS APC 2 42 dia 4 close-packed 18.20819 13.24569 17.92890 0.377607 1529.79 4051.28 0.51515 1.36425 0.1141 0.302166 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 4.877925 24.527498 100.470645 148.727680 95.5927 124.2 TBPS_with_APC_dia_042_05-net_max-sym TBPS APC 2 42 dia 5 max-symmetry 12.66727 11.93256 12.66727 0.472009 2246.26 4758.94 0.305625 0.647498 0.094725 0.200685 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 6.805890 35.724790 133.946040 176.047158 127.14 140.322 TBPS_with_APC_dia_042_05-net TBPS APC 2 42 dia 5 close-packed 14.41278 9.75460 14.41278 0.472009 1775.15 3760.83 0.4064 0.861001 0.1218 0.258046 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 6.254432 31.508842 120.139352 166.814843 113.885 135.306 TBPS_with_APC_dia_042_06-net_max-sym TBPS APC 2 42 dia 6 max-symmetry 12.47903 11.60840 12.47903 0.566411 1912.91 3377.25 0.263875 0.465872 0.086525 0.15276 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 8.836549 43.644495 137.367995 172.072002 128.531 128.428 TBPS_with_APC_dia_042_06-net TBPS APC 2 42 dia 6 close-packed 12.49005 9.35791 12.07650 0.566411 1903.51 3360.65 0.305075 0.538611 0.099325 0.175359 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 8.238256 41.110217 136.013063 173.627397 127.775 132.517 TBPS_with_APC_dia_042 TBPS APC 2 42 dia 1 none 29.70453 24.82077 29.70453 0.0944018 726.633 7697.24 0.845825 8.95984 0.074125 0.785208 O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C 1.499323 8.360230 50.955992 92.058186 49.4567 83.698 TBPS_with_APC_dia_043_02-net TBPS APC 2 43 dia 2 close-packed 17.34937 13.73026 16.74737 0.344039 1904.99 5537.13 0.506775 1.47302 0.127325 0.370089 CC1(C)O[C@@H]2C(O1)[C@H](O[C@@H]2OCc1ccccc1)C1COC(O1)(C)C 5.103168 25.782076 111.920577 164.959640 106.817 139.178 TBPS_with_APC_dia_043 TBPS APC 2 43 dia 1 none 21.22268 15.63949 21.18879 0.172019 1302.81 7573.63 0.72275 4.20156 0.121125 0.704136 CC1(C)O[C@@H]2C(O1)[C@H](O[C@@H]2OCc1ccccc1)C1COC(O1)(C)C 2.240894 12.462313 71.262544 122.223984 69.0217 109.762 TBPS_with_APC_dia_044_02-net_max-sym TBPS APC 2 44 dia 2 max-symmetry 13.34189 9.57614 12.97566 0.321054 2148.12 6690.83 0.51505 1.60425 0.158925 0.49501 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.577065 20.043769 111.571562 172.584033 107.994 152.54 TBPS_with_APC_dia_044_02-net TBPS APC 2 44 dia 2 close-packed 20.31979 14.26618 20.31979 0.321054 1614.48 5028.68 0.55035 1.7142 0.108875 0.339117 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.962547 19.993326 90.495951 139.549096 86.5334 119.556 TBPS_with_APC_dia_044_03-net_max-sym TBPS APC 2 44 dia 3 max-symmetry 9.45558 6.63836 8.49018 0.481581 2586.28 5370.4 0.297275 0.61729 0.092525 0.192128 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.191701 38.695231 146.602494 186.711389 139.411 148.016 TBPS_with_APC_dia_044_03-net TBPS APC 2 44 dia 3 close-packed 14.23781 8.87652 14.23781 0.481581 2033.54 4222.63 0.35285 0.732691 0.099775 0.207182 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.481012 31.486433 119.671604 164.248420 113.191 132.762 TBPS_with_APC_dia_044_04-net_max-sym TBPS APC 2 44 dia 4 max-symmetry 8.40914 5.20311 7.19278 0.642108 2251.6 3506.58 0.1541 0.239991 0.026875 0.0418543 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.420644 49.680054 135.189946 160.870250 124.769 111.19 TBPS_with_APC_dia_044 TBPS APC 2 44 dia 1 none 23.76617 18.61853 23.62181 0.160527 1112.01 6927.26 0.753975 4.69687 0.104225 0.649268 CCCC(=O)O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.024171 11.246499 64.549147 111.157149 62.525 99.9107 TBPS_with_APC_dia_045_02-net_max-sym TBPS APC 2 45 dia 2 max-symmetry 14.78921 12.79783 14.34585 0.220636 1588.15 7198.05 0.663425 3.00688 0.15925 0.721778 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.421478 13.558697 82.592740 143.515281 80.1713 129.957 TBPS_with_APC_dia_045_02-net TBPS APC 2 45 dia 2 close-packed 25.89284 20.01094 25.89284 0.220636 1025.42 4647.57 0.7201 3.26375 0.09335 0.423096 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.405460 13.137444 71.266555 118.745101 68.8611 105.608 TBPS_with_APC_dia_045_03-net_max-sym TBPS APC 2 45 dia 3 max-symmetry 13.91623 12.73121 13.82139 0.330953 2294.52 6933.05 0.4996 1.50958 0.16235 0.490552 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.178705 23.533522 124.668184 185.957289 120.489 162.424 TBPS_with_APC_dia_045_03-net TBPS APC 2 45 dia 3 close-packed 21.32345 15.87283 20.95363 0.330953 1252.52 3784.57 0.6034 1.82322 0.10205 0.308352 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.521124 18.565032 87.165881 135.674655 83.6448 117.11 TBPS_with_APC_dia_045_04-net_max-sym TBPS APC 2 45 dia 4 max-symmetry 13.95774 12.23782 13.95774 0.441271 2330 5280.2 0.3653 0.827836 0.111875 0.253529 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.240337 33.627409 141.378176 190.236349 135.138 156.609 TBPS_with_APC_dia_045_04-net TBPS APC 2 45 dia 4 close-packed 16.51635 12.79532 16.02493 0.441271 1479.91 3353.75 0.48855 1.10714 0.11155 0.252792 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.849185 24.718265 104.239821 152.925319 99.3906 128.207 TBPS_with_APC_dia_045_05-net_max-sym TBPS APC 2 45 dia 5 max-symmetry 13.18633 12.52007 13.01553 0.551589 1854.79 3362.63 0.300625 0.545016 0.09505 0.17232 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.787654 40.237712 141.520059 179.980690 133.732 139.743 TBPS_with_APC_dia_045_05-net TBPS APC 2 45 dia 5 close-packed 13.34056 9.94408 11.98921 0.551589 1708.75 3097.88 0.378225 0.685701 0.1169 0.211933 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.319667 32.246721 124.938521 169.697459 118.619 137.451 TBPS_with_APC_dia_045_06-net TBPS APC 2 45 dia 6 close-packed 11.27591 8.77023 11.05339 0.661907 1823.51 2754.93 0.2682 0.405193 0.089075 0.134573 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.739770 44.156515 140.171805 172.719180 131.432 128.563 TBPS_with_APC_dia_045 TBPS APC 2 45 dia 1 none 28.61385 23.58068 28.42778 0.110318 795.199 7208.26 0.83275 7.54865 0.081175 0.735829 OC1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.629253 9.185294 54.769147 98.247039 53.1399 89.0617 TBPS_with_APC_dia_046_02-net TBPS APC 2 46 dia 2 close-packed 15.44637 9.27014 15.00858 0.369879 2179.83 5893.35 0.47155 1.27488 0.14565 0.393777 O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.833244 26.645433 133.232209 190.847302 128.399 164.202 TBPS_with_APC_dia_046 TBPS APC 2 46 dia 1 none 21.78898 15.28099 21.78898 0.184939 1285.1 6948.78 0.7203 3.89479 0.12745 0.689144 O[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.213617 12.571586 72.622197 125.905915 70.4086 113.334 TBPS_with_APC_dia_048 TBPS APC 2 48 dia 1 none 18.42121 12.47370 16.29765 0.226826 1549.67 6831.97 0.660225 2.91072 0.150275 0.662513 OCC1O[C@@H]2OC(OC2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.707765 15.202876 84.624198 142.115586 81.9164 126.913 TBPS_with_APC_dia_049_02-net_max-sym TBPS APC 2 49 dia 2 max-symmetry 12.53021 8.91814 11.31367 0.298609 2109.07 7062.99 0.536975 1.79826 0.18295 0.612674 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 3.288744 18.450914 106.882697 169.736969 103.594 151.286 TBPS_with_APC_dia_049_02-net TBPS APC 2 49 dia 2 close-packed 20.17643 15.59831 18.85887 0.298609 1358.67 4549.99 0.608875 2.03904 0.11175 0.374235 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 3.220902 16.896951 82.702111 131.219944 79.4812 114.323 TBPS_with_APC_dia_049_03-net_max-sym TBPS APC 2 49 dia 3 max-symmetry 9.45718 7.78221 8.97293 0.447913 2506.48 5595.9 0.346175 0.772862 0.125325 0.279797 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 7.462460 38.101150 148.785960 193.511188 141.323 155.41 TBPS_with_APC_dia_049_03-net TBPS APC 2 49 dia 3 close-packed 15.66620 11.61827 15.64777 0.447913 1631.65 3642.79 0.448675 1.0017 0.1129 0.252058 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 5.037974 24.569425 100.369990 146.728171 95.332 122.159 TBPS_with_APC_dia_049_04-net_max-sym TBPS APC 2 49 dia 4 max-symmetry 8.98100 7.02465 8.10912 0.597218 2229.24 3732.71 0.2088 0.349621 0.0627 0.104987 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 8.898860 43.243260 134.695337 165.691495 125.796 122.448 TBPS_with_APC_dia_049_04-net TBPS APC 2 49 dia 4 close-packed 12.08031 7.30468 12.02049 0.597218 1888.72 3162.53 0.29535 0.494543 0.100425 0.168155 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 7.503934 34.889048 121.215052 157.522568 113.711 122.634 TBPS_with_APC_dia_049_05-net_max-sym TBPS APC 2 49 dia 5 max-symmetry 7.62940 6.37557 7.05576 0.746522 1822.23 2440.96 0.138575 0.185627 0.02905 0.0389138 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 10.005782 45.433117 120.050757 142.782127 110.045 97.349 TBPS_with_APC_dia_049_05-net TBPS APC 2 49 dia 5 close-packed 9.86764 7.30468 9.86764 0.746522 1760.74 2358.6 0.157025 0.210342 0.04335 0.0580693 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 11.526643 50.488516 122.851049 144.001472 111.324 93.513 TBPS_with_APC_dia_049 TBPS APC 2 49 dia 1 none 23.77016 19.97745 23.57408 0.149304 1061.92 7112.48 0.7686 5.14787 0.10425 0.698238 OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 1.946143 10.927128 62.446900 109.021760 60.5008 98.0946 TBPS_with_APC_dia_050_02-net_max-sym TBPS APC 2 50 dia 2 max-symmetry 15.88017 11.76489 13.86731 0.253145 1781 7035.5 0.61815 2.44189 0.15765 0.622767 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.755009 15.465511 93.297918 156.833516 90.5429 141.368 TBPS_with_APC_dia_050_02-net TBPS APC 2 50 dia 2 close-packed 20.45840 15.83041 20.00480 0.253145 1414.58 5588.05 0.63885 2.52366 0.11355 0.448558 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.216006 16.948156 84.970235 135.990954 81.7542 119.043 TBPS_with_APC_dia_050_03-net TBPS APC 2 50 dia 3 close-packed 16.46351 10.75899 16.46351 0.379717 1896.03 4993.27 0.47615 1.25396 0.1304 0.343414 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.066257 26.216324 114.353067 167.506002 109.287 141.29 TBPS_with_APC_dia_050_04-net TBPS APC 2 50 dia 4 close-packed 12.07220 9.07655 12.07220 0.506289 2279.34 4502.04 0.32005 0.632149 0.10975 0.216773 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.678269 39.506388 146.636539 188.687366 138.958 149.181 TBPS_with_APC_dia_050 TBPS APC 2 50 dia 1 none 24.92409 19.91914 24.91639 0.126572 908.861 7180.57 0.805025 6.3602 0.090475 0.714809 O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.746751 9.814959 58.328802 103.980292 56.5821 94.1653 TBPS_with_APC_dia_051_02-net_max-sym TBPS APC 2 51 dia 2 max-symmetry 14.18946 9.55569 13.45021 0.298309 2040.25 6839.39 0.55625 1.86468 0.168225 0.563928 O=C1O[C@@H](C2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.318303 18.584625 109.177446 173.964663 105.859 155.38 TBPS_with_APC_dia_051_02-net TBPS APC 2 51 dia 2 close-packed 18.82434 13.95097 18.73112 0.298309 1502.43 5036.49 0.59595 1.99776 0.11965 0.401094 O=C1O[C@@H](C2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.433767 18.124745 90.230545 142.314064 86.7968 124.189 TBPS_with_APC_dia_051_03-net TBPS APC 2 51 dia 3 close-packed 13.92466 9.35868 13.44995 0.447464 1911.2 4271.17 0.41935 0.937171 0.12635 0.282369 O=C1O[C@@H](C2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.465847 28.268043 119.784933 170.316010 114.319 142.048 TBPS_with_APC_dia_051 TBPS APC 2 51 dia 1 none 23.63444 17.66998 23.63444 0.149155 1055.23 7074.77 0.77415 5.19025 0.102525 0.687374 O=C1O[C@@H](C2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.938848 10.956639 63.521191 111.302168 61.5823 100.346 TBPS_with_APC_dia_052_02-net TBPS APC 2 52 dia 2 close-packed 20.20086 14.79131 19.70625 0.304928 1429.69 4688.61 0.591425 1.93956 0.116375 0.381648 CCOC(O[C@@H]1[C@@H]2OC(OC2C([C@H]2C1OC(O2)(C)C)O)(C)C)C 3.095465 16.423046 80.635583 128.003791 77.5401 111.581 TBPS_with_APC_dia_052_03-net TBPS APC 2 52 dia 3 close-packed 16.97945 11.92445 16.97945 0.457392 1634.2 3572.87 0.433925 0.948695 0.1072 0.234372 CCOC(O[C@@H]1[C@@H]2OC(OC2C([C@H]2C1OC(O2)(C)C)O)(C)C)C 4.258348 21.522271 93.527916 138.716355 89.2696 117.194 TBPS_with_APC_dia_052 TBPS APC 2 52 dia 1 none 22.38365 18.19688 21.55363 0.152464 1119.74 7344.27 0.759 4.97823 0.111125 0.728861 CCOC(O[C@@H]1[C@@H]2OC(OC2C([C@H]2C1OC(O2)(C)C)O)(C)C)C 2.010744 11.103344 63.917960 110.225255 61.9072 99.1219 TBPS_with_APC_dia_054_02-net_max-sym TBPS APC 2 54 dia 2 max-symmetry 14.57264 9.82919 14.55154 0.263747 1891.3 7170.88 0.5949 2.25557 0.17605 0.667495 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.820745 15.729885 93.653654 156.548098 90.8329 140.818 TBPS_with_APC_dia_054_02-net TBPS APC 2 54 dia 2 close-packed 22.62234 17.08713 22.62234 0.263747 1268.45 4809.35 0.652075 2.47235 0.106775 0.404838 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.035083 15.771910 77.436232 124.740549 74.4011 108.969 TBPS_with_APC_dia_054_03-net_max-sym TBPS APC 2 54 dia 3 max-symmetry 11.88055 9.50006 11.84944 0.395621 2523.41 6378.36 0.40995 1.03622 0.142675 0.360635 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.807870 31.189134 140.366096 193.478346 134.558 162.289 TBPS_with_APC_dia_054_03-net TBPS APC 2 54 dia 3 close-packed 18.18245 13.11672 18.18245 0.395621 1547.02 3910.36 0.50665 1.28064 0.111825 0.282657 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.603815 22.427995 94.187420 141.523123 89.5836 119.095 TBPS_with_APC_dia_054_04-net TBPS APC 2 54 dia 4 close-packed 14.25633 9.72944 13.98181 0.527495 1808.62 3428.7 0.365625 0.693135 0.107525 0.203841 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.605335 30.850728 113.266326 156.098752 106.661 125.248 TBPS_with_APC_dia_054_05-net TBPS APC 2 54 dia 5 close-packed 10.90124 8.14455 10.58215 0.659369 1878.87 2849.51 0.23535 0.356932 0.07515 0.113973 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 9.474043 43.310416 126.895730 157.698676 117.422 114.388 TBPS_with_APC_dia_054 TBPS APC 2 54 dia 1 none 25.73034 20.36488 25.32427 0.131874 954.142 7235.27 0.79755 6.04783 0.09515 0.721524 ON[C@@H]1O[C@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.777736 9.982892 58.558493 103.542885 56.7808 93.56 TBPS_with_APC_dia_055_02-net_max-sym TBPS APC 2 55 dia 2 max-symmetry 15.13610 11.87088 13.81263 0.24672 1753.32 7106.51 0.6229 2.52473 0.1613 0.653779 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.684357 14.946806 89.803051 151.985034 87.1187 137.038 TBPS_with_APC_dia_055_02-net TBPS APC 2 55 dia 2 close-packed 22.91008 17.48748 21.88110 0.24672 1248.09 5058.73 0.66055 2.67733 0.106025 0.429739 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.975652 15.603372 77.384568 125.253402 74.4089 109.65 TBPS_with_APC_dia_055_03-net_max-sym TBPS APC 2 55 dia 3 max-symmetry 13.12335 12.39121 13.12335 0.370079 2362.37 6383.41 0.4545 1.22812 0.15485 0.418424 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.921608 27.459238 135.210435 192.344877 130.289 164.886 TBPS_with_APC_dia_055_04-net_max-sym TBPS APC 2 55 dia 4 max-symmetry 13.50304 11.85659 13.33528 0.493439 2365.05 4792.99 0.31115 0.630574 0.096825 0.196225 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 7.826156 39.853999 142.729994 183.974617 134.904 144.121 TBPS_with_APC_dia_055 TBPS APC 2 55 dia 1 none 26.82696 22.31834 26.03385 0.12336 892.297 7233.29 0.8114 6.57751 0.090475 0.733424 ON[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.724558 9.639791 57.346858 101.782982 55.6223 92.1432 TBPS_with_APC_dia_056_02-net_max-sym TBPS APC 2 56 dia 2 max-symmetry 14.76855 11.95800 14.55443 0.202128 1465.39 7249.8 0.688 3.40378 0.1464 0.724293 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.241409 12.561645 77.086060 136.472207 74.8447 123.911 TBPS_with_APC_dia_056_02-net TBPS APC 2 56 dia 2 close-packed 26.31806 21.20330 26.31806 0.202128 957.512 4737.15 0.73745 3.64843 0.0885 0.437841 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.363756 12.911497 69.622295 116.088039 67.2585 103.177 TBPS_with_APC_dia_056_03-net_max-sym TBPS APC 2 56 dia 3 max-symmetry 13.57323 11.38086 13.54108 0.303192 2199.19 7253.46 0.537975 1.77437 0.174 0.573894 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.687271 20.958189 116.959053 180.636637 113.272 159.678 TBPS_with_APC_dia_056_03-net TBPS APC 2 56 dia 3 close-packed 21.03441 17.59525 20.23304 0.303192 1182.27 3899.42 0.6322 2.08515 0.09835 0.324382 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.619365 18.781467 86.043641 134.004557 82.4243 115.223 TBPS_with_APC_dia_056_04-net_max-sym TBPS APC 2 56 dia 4 max-symmetry 13.09117 10.13310 12.98948 0.404256 2522.24 6239.22 0.390425 0.965786 0.1185 0.293131 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.924746 32.664059 145.830068 199.530476 139.905 166.866 TBPS_with_APC_dia_056_04-net TBPS APC 2 56 dia 4 close-packed 16.08522 13.46414 15.71490 0.404256 1405.92 3477.79 0.52485 1.29831 0.11045 0.273218 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.058183 25.448513 103.251364 151.871043 98.1932 126.423 TBPS_with_APC_dia_056_05-net_max-sym TBPS APC 2 56 dia 5 max-symmetry 11.25035 10.58497 11.09145 0.50532 1990.13 3938.36 0.31065 0.614759 0.099425 0.196756 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.644869 30.785244 127.777334 169.565584 122.132 138.78 TBPS_with_APC_dia_056_05-net TBPS APC 2 56 dia 5 close-packed 13.55972 10.48186 13.12245 0.50532 1629.9 3225.47 0.420225 0.831601 0.12305 0.243509 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.600418 32.696785 123.634412 171.031601 117.034 138.335 TBPS_with_APC_dia_056_06-net_max-sym TBPS APC 2 56 dia 6 max-symmetry 11.41424 10.26106 10.82788 0.606384 1690.91 2788.51 0.275925 0.455033 0.089725 0.147967 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 7.581067 39.198452 133.768427 168.576810 126.187 129.378 TBPS_with_APC_dia_056_06-net TBPS APC 2 56 dia 6 close-packed 12.30793 9.90546 12.19482 0.606384 1819.79 3001.06 0.315175 0.519761 0.100975 0.16652 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 8.682936 43.677600 144.422224 181.116446 135.739 137.439 TBPS_with_APC_dia_056 TBPS APC 2 56 dia 1 none 29.74803 24.29264 29.74803 0.101064 731.545 7238.43 0.8435 8.34619 0.0751 0.743093 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.553885 8.728840 53.017945 95.475434 51.4641 86.7466 TBPS_with_APC_dia_057_02-net TBPS APC 2 57 dia 2 close-packed 17.48051 12.24098 17.00652 0.419566 1831.14 4364.36 0.456075 1.08702 0.114775 0.273556 Cc1ccc(cc1)S(=O)(=O)OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 6.254949 30.036533 118.113189 167.673690 111.858 137.637 TBPS_with_APC_dia_057 TBPS APC 2 57 dia 1 none 20.43917 14.64556 19.84519 0.209783 1492.78 7115.84 0.681425 3.24823 0.1393 0.664019 Cc1ccc(cc1)S(=O)(=O)OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.583395 14.309874 80.707849 134.501413 78.1245 120.192 TBPS_with_APC_dia_058_02-net_max-sym TBPS APC 2 58 dia 2 max-symmetry 14.68031 12.51791 14.29978 0.202688 1492.46 7363.34 0.68615 3.38524 0.1525 0.752386 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 2.285210 12.817792 78.922654 139.235153 76.6374 126.417 TBPS_with_APC_dia_058_02-net TBPS APC 2 58 dia 2 close-packed 26.91346 20.70482 26.01893 0.202688 979.388 4831.99 0.7382 3.64204 0.09055 0.446745 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 2.347718 12.844383 70.448133 117.565455 68.1004 104.721 TBPS_with_APC_dia_058_03-net_max-sym TBPS APC 2 58 dia 3 max-symmetry 13.21398 11.16208 12.31875 0.304033 2241.32 7371.96 0.534575 1.75828 0.178575 0.587355 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 3.858337 21.904103 121.347063 185.368672 117.489 163.465 TBPS_with_APC_dia_058_03-net TBPS APC 2 58 dia 3 close-packed 21.90057 17.04721 21.90057 0.304033 1207.94 3973.05 0.628025 2.06565 0.10035 0.330063 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 3.533699 18.463750 86.473424 135.280316 82.9397 116.817 TBPS_with_APC_dia_058_04-net_max-sym TBPS APC 2 58 dia 4 max-symmetry 12.56412 11.23630 12.50708 0.405377 2437.42 6012.74 0.391175 0.964966 0.122175 0.301386 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 5.966471 32.637009 144.225650 196.200224 138.259 163.563 TBPS_with_APC_dia_058_04-net TBPS APC 2 58 dia 4 close-packed 16.83165 13.27249 16.37977 0.405377 1439.16 3550.17 0.5209 1.28498 0.1122 0.276779 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 4.898701 24.756488 103.682985 153.499741 98.7843 128.743 TBPS_with_APC_dia_058_05-net_max-sym TBPS APC 2 58 dia 5 max-symmetry 12.22946 11.10176 12.22943 0.506721 1984.03 3915.43 0.3176 0.626775 0.101075 0.199469 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 7.482713 38.848002 141.854459 182.097838 134.372 143.25 TBPS_with_APC_dia_058_05-net TBPS APC 2 58 dia 5 close-packed 13.80015 9.92974 13.80015 0.506721 1666.95 3289.68 0.415 0.818991 0.121925 0.240616 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 6.273086 31.813309 124.551227 172.125366 118.278 140.312 TBPS_with_APC_dia_058_06-net_max-sym TBPS APC 2 58 dia 6 max-symmetry 12.10487 11.00586 11.41004 0.608065 1722.87 2833.36 0.28995 0.47684 0.096025 0.157919 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 10.721104 53.059880 155.271094 188.239221 144.55 135.179 TBPS_with_APC_dia_058_06-net TBPS APC 2 58 dia 6 close-packed 12.28293 9.54720 12.08637 0.608065 1843.06 3031.02 0.30995 0.509731 0.101075 0.166224 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 8.496145 43.608052 144.597795 181.010654 136.102 137.403 TBPS_with_APC_dia_058 TBPS APC 2 58 dia 1 none 30.27660 24.59109 29.94148 0.101344 744.502 7346.27 0.8432 8.32016 0.07695 0.759293 CC1(C)OCC(O1)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C 1.579955 8.827981 53.513293 96.564357 51.9333 87.7364 TBPS_with_APC_dia_059_02-net_max-sym TBPS APC 2 59 dia 2 max-symmetry 14.06908 11.50008 14.06908 0.321419 2116.89 6586.09 0.532475 1.65664 0.168175 0.523227 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 3.820029 21.175346 117.109243 180.164295 113.289 158.989 TBPS_with_APC_dia_059_02-net TBPS APC 2 59 dia 2 close-packed 19.49306 14.17877 19.49306 0.321419 1507.94 4691.51 0.584075 1.81718 0.117 0.364011 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.309835 21.334197 95.836688 148.056175 91.5269 126.722 TBPS_with_APC_dia_059_03-net_max-sym TBPS APC 2 59 dia 3 max-symmetry 12.56526 11.73731 12.56526 0.482128 2561.64 5313.19 0.34005 0.70531 0.1069 0.221725 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 9.083943 47.758221 164.818428 206.454779 155.734 158.697 TBPS_with_APC_dia_059_03-net TBPS APC 2 59 dia 3 close-packed 14.38617 9.90588 14.14113 0.482128 1915.58 3973.17 0.404625 0.839247 0.11955 0.247963 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 7.451023 34.504877 128.024477 176.506592 120.573 142.002 TBPS_with_APC_dia_059_04-net TBPS APC 2 59 dia 4 close-packed 10.57823 6.59156 10.57823 0.642838 2136.35 3323.31 0.234625 0.364983 0.081175 0.126276 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 11.701591 54.186954 153.850813 184.838297 142.149 130.651 TBPS_with_APC_dia_059 TBPS APC 2 59 dia 1 none 23.46359 19.74131 22.81449 0.160709 1080.56 6723.66 0.76455 4.75734 0.104525 0.650397 O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.090951 11.702138 66.555458 115.341825 64.4645 103.64 TBPS_with_APC_dia_060_02-net_max-sym TBPS APC 2 60 dia 2 max-symmetry 13.67419 11.69473 13.63150 0.203412 1481.07 7281.12 0.68615 3.3732 0.1511 0.742827 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.245997 12.628193 77.216851 136.283757 74.9709 123.656 TBPS_with_APC_dia_060_02-net TBPS APC 2 60 dia 2 close-packed 26.93102 21.22992 26.69458 0.203412 944.297 4642.29 0.744375 3.65944 0.08775 0.43139 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.279159 12.466892 68.651713 114.890475 66.3726 102.424 TBPS_with_APC_dia_060_03-net_max-sym TBPS APC 2 60 dia 3 max-symmetry 12.44240 10.89770 12.44240 0.305118 2218.67 7271.5 0.532375 1.74482 0.17415 0.570762 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.774397 21.365789 117.794385 180.890899 114.02 159.525 TBPS_with_APC_dia_060_03-net TBPS APC 2 60 dia 3 close-packed 21.86250 18.16395 21.22831 0.305118 1144.09 3749.66 0.644675 2.11287 0.09805 0.321351 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 3.260670 17.387787 83.468738 131.108078 80.2081 113.72 TBPS_with_APC_dia_060_04-net_max-sym TBPS APC 2 60 dia 4 max-symmetry 13.19039 9.60107 12.66997 0.406824 2490.61 6122.07 0.3877 0.952991 0.118025 0.290113 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.437199 32.335753 141.570011 197.689115 135.133 165.353 TBPS_with_APC_dia_060_04-net TBPS APC 2 60 dia 4 close-packed 17.07038 15.30002 17.07038 0.406824 1346.15 3308.93 0.54405 1.33731 0.1063 0.261292 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.460167 23.099495 98.928251 147.274102 94.4681 124.175 TBPS_with_APC_dia_060_05-net_max-sym TBPS APC 2 60 dia 5 max-symmetry 11.00099 10.01862 10.82519 0.50853 2125.22 4179.14 0.301075 0.592049 0.099475 0.195613 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.574266 30.055123 123.445666 163.820702 117.871 133.766 TBPS_with_APC_dia_060_05-net TBPS APC 2 60 dia 5 close-packed 13.85997 11.54475 13.85997 0.50853 1551.3 3050.55 0.444775 0.874628 0.114175 0.22452 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 5.757278 29.306543 115.852666 164.178613 110.095 134.872 TBPS_with_APC_dia_060_06-net_max-sym TBPS APC 2 60 dia 6 max-symmetry 10.78658 9.76569 10.73217 0.610236 1782.82 2921.53 0.2547 0.417379 0.087575 0.14351 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.869335 36.086893 128.175228 162.052826 121.306 125.966 TBPS_with_APC_dia_060_06-net TBPS APC 2 60 dia 6 close-packed 12.22387 9.56263 12.14481 0.610236 1748.65 2865.53 0.346975 0.568591 0.112925 0.185051 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 7.174951 37.148831 136.752243 178.787011 129.577 141.638 TBPS_with_APC_dia_060_07-net_max-sym TBPS APC 2 60 dia 7 max-symmetry 10.28447 9.71675 10.03814 0.711943 1660.03 2331.68 0.2327 0.326852 0.078525 0.110297 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 9.028839 46.735609 141.005226 169.606604 131.976 122.871 TBPS_with_APC_dia_060_07-net TBPS APC 2 60 dia 7 close-packed 11.60804 9.09739 11.59976 0.711943 1773.62 2491.25 0.253775 0.356454 0.08165 0.114686 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 9.454673 47.985961 145.830795 176.943915 136.376 128.958 TBPS_with_APC_dia_060 TBPS APC 2 60 dia 1 none 30.50396 24.94413 30.50396 0.101706 739.738 7273.3 0.8433 8.29154 0.077875 0.765687 O[C@@H]1[C@@H](O[C@@H]2[C@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.567727 8.785932 53.101400 95.510771 51.5337 86.7248 TBPS_with_APC_dia_061_02-net_max-sym TBPS APC 2 61 dia 2 max-symmetry 12.60452 9.87548 12.60452 0.34352 2161.64 6292.62 0.514625 1.49809 0.1678 0.488472 NS(=O)(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 3.731680 20.865247 118.416629 181.646485 114.685 160.781 TBPS_with_APC_dia_061_02-net TBPS APC 2 61 dia 2 close-packed 17.60016 12.75971 17.52522 0.34352 1767.23 5144.47 0.542525 1.57931 0.12405 0.361114 NS(=O)(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 4.736240 23.940707 104.818122 157.883473 100.082 133.943 TBPS_with_APC_dia_061_03-net_max-sym TBPS APC 2 61 dia 3 max-symmetry 10.41423 9.52125 10.15058 0.51528 2448.14 4751.08 0.3142 0.609765 0.1124 0.218134 NS(=O)(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 7.412419 39.433542 149.373079 189.926088 141.961 150.493 TBPS_with_APC_dia_061_03-net TBPS APC 2 61 dia 3 close-packed 11.76904 7.59913 11.75188 0.51528 2365.36 4590.44 0.3355 0.651102 0.109575 0.212651 NS(=O)(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 8.251382 41.672123 150.732731 195.262587 142.481 153.59 TBPS_with_APC_dia_061 TBPS APC 2 61 dia 1 none 23.65256 17.53759 22.72399 0.17176 1113.36 6482.06 0.75385 4.38897 0.10665 0.620924 NS(=O)(=O)OCC12OCC3C(C1OC(O2)(C)C)OC(O3)(C)C 2.051937 11.405857 66.345309 114.693459 64.2934 103.288 TBPS_with_APC_dia_062_02-net TBPS APC 2 62 dia 2 close-packed 12.37437 7.47129 12.07562 0.585927 2129.54 3634.48 0.288625 0.492595 0.091675 0.156461 CC(=O)OCC1OC(OCC2OC3OC(OC3C3C2OC(O3)(C)C)(C)C)C(C(C1OC(=O)C)OC(=O)C)NC(=O)C 8.755748 42.551504 140.664838 178.918092 131.909 136.367 TBPS_with_APC_dia_062 TBPS APC 2 62 dia 1 none 20.58397 12.23354 19.43772 0.292964 1808.66 6173.68 0.576725 1.96859 0.1405 0.479582 CC(=O)OCC1OC(OCC2OC3OC(OC3C3C2OC(O3)(C)C)(C)C)C(C(C1OC(=O)C)OC(=O)C)NC(=O)C 3.291877 17.680030 94.308370 150.488273 91.0165 132.808 TBPS_with_APC_dia_063 TBPS APC 2 63 dia 1 none 20.89881 14.17556 20.40946 0.210737 1496.08 7099.25 0.685275 3.2518 0.138475 0.657097 O=C(C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)Nc1ccc(cc1)S(=O)(=O)N 2.536760 13.964758 80.262594 135.500956 77.7258 121.536 TBPS_with_APC_dia_064_02-net_max-sym TBPS APC 2 64 dia 2 max-symmetry 11.88764 8.87870 11.17530 0.412656 2344.96 5682.61 0.4207 1.01949 0.143875 0.348656 Sc1nnc(n1c1ccccc1)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 6.233799 32.683588 142.782954 196.924408 136.549 164.241 TBPS_with_APC_dia_064_02-net TBPS APC 2 64 dia 2 close-packed 17.62674 10.46726 17.62674 0.412656 1652.07 4003.5 0.488725 1.18434 0.1245 0.301704 Sc1nnc(n1c1ccccc1)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 4.562130 23.128672 99.967354 148.821548 95.4052 125.693 TBPS_with_APC_dia_064 TBPS APC 2 64 dia 1 none 19.54930 14.03123 19.54930 0.206328 1460.05 7076.36 0.691275 3.35037 0.136175 0.659992 Sc1nnc(n1c1ccccc1)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 2.861380 15.425614 81.254428 133.588490 78.393 118.163 TBPS_with_APC_dia_065_02-net_max-sym TBPS APC 2 65 dia 2 max-symmetry 11.85460 9.79932 11.85456 0.442543 2385.92 5391.39 0.408225 0.922452 0.130175 0.294152 COc1ccccc1n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 7.884973 39.942342 154.962302 205.101227 147.077 165.159 TBPS_with_APC_dia_065_02-net TBPS APC 2 65 dia 2 close-packed 16.77131 11.46558 16.59446 0.442543 1588.7 3589.93 0.481225 1.08741 0.123525 0.279125 COc1ccccc1n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 5.188540 25.571566 105.803489 154.644536 100.615 129.073 TBPS_with_APC_dia_065 TBPS APC 2 65 dia 1 none 18.36816 15.83637 18.27017 0.221272 1513.89 6841.75 0.674725 3.04931 0.131625 0.594857 COc1ccccc1n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 3.284402 17.160345 85.875941 138.657680 82.5915 121.497 TBPS_with_APC_dia_066_02-net_max-sym TBPS APC 2 66 dia 2 max-symmetry 13.23133 10.92094 12.91929 0.361438 2144.41 5933 0.497975 1.37776 0.153325 0.424209 CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 4.460671 24.865423 129.026521 189.538375 124.566 164.673 TBPS_with_APC_dia_066_02-net TBPS APC 2 66 dia 2 close-packed 18.16521 12.98364 18.13029 0.361438 1673.25 4629.44 0.527625 1.4598 0.115475 0.319488 CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 4.549851 23.007058 102.443286 154.401507 97.8934 131.394 TBPS_with_APC_dia_066 TBPS APC 2 66 dia 1 none 21.56119 17.16481 21.55459 0.180719 1227.76 6793.75 0.73305 4.0563 0.113225 0.626526 CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 2.213588 12.316515 70.516301 120.603362 68.3027 108.287 TBPS_with_APC_dia_067_02-net_max-sym TBPS APC 2 67 dia 2 max-symmetry 12.93864 9.64980 12.93864 0.367947 2181.06 5927.66 0.485625 1.31982 0.158425 0.430565 C=CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 5.273075 28.234397 134.129884 193.065419 128.857 164.831 TBPS_with_APC_dia_067_02-net TBPS APC 2 67 dia 2 close-packed 16.54204 12.23060 14.71722 0.367947 1934.99 5258.89 0.49405 1.34272 0.13285 0.361058 C=CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 5.163990 25.715184 108.317291 159.439280 103.153 133.724 TBPS_with_APC_dia_067 TBPS APC 2 67 dia 1 none 20.40696 15.18260 20.40696 0.183973 1318.63 7167.5 0.7172 3.89839 0.127125 0.690997 C=CCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 2.370122 13.006436 72.358766 122.730824 69.9886 109.724 TBPS_with_APC_dia_068_02-net_max-sym TBPS APC 2 68 dia 2 max-symmetry 12.89507 9.66799 12.89507 0.381418 2170.64 5690.97 0.471425 1.23598 0.151625 0.39753 CC(Cn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 5.129834 27.973626 135.864684 194.172585 130.735 166.199 TBPS_with_APC_dia_068_02-net TBPS APC 2 68 dia 2 close-packed 16.02464 11.65288 15.81518 0.381418 2026.63 5313.42 0.46805 1.22713 0.12825 0.336245 CC(Cn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 5.665720 28.085933 114.908170 165.681161 109.242 137.595 TBPS_with_APC_dia_068 TBPS APC 2 68 dia 1 none 20.27134 14.74738 20.27134 0.190709 1340.21 7027.5 0.7072 3.70827 0.12805 0.671441 CC(Cn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 2.392758 13.160885 73.875559 124.493621 71.4828 111.333 TBPS_with_APC_dia_069_02-net_max-sym TBPS APC 2 69 dia 2 max-symmetry 13.28004 10.90545 13.28000 0.387287 2164.18 5588.05 0.47515 1.22687 0.14775 0.3815 CCC(n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 5.907355 30.157054 135.761407 192.667859 129.854 162.511 TBPS_with_APC_dia_069_02-net TBPS APC 2 69 dia 2 close-packed 18.54263 14.87913 18.54263 0.387287 1552.73 4009.25 0.5267 1.35997 0.1176 0.303651 CCC(n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 4.825206 22.978964 96.497579 145.307294 91.6724 122.328 TBPS_with_APC_dia_069_03-net_max-sym TBPS APC 2 69 dia 3 max-symmetry 11.93159 11.42311 11.93159 0.58093 2330.66 4011.95 0.2709 0.466321 0.08575 0.147608 CCC(n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 13.921036 60.393584 158.539478 190.656550 144.618 130.263 TBPS_with_APC_dia_069 TBPS APC 2 69 dia 1 none 21.98857 17.60280 21.98857 0.193643 1301.64 6721.82 0.712675 3.68035 0.121125 0.625506 CCC(n1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C)C 2.482486 13.362812 73.587334 123.997222 71.1048 110.634 TBPS_with_APC_dia_070_02-net_max-sym TBPS APC 2 70 dia 2 max-symmetry 12.87566 11.06058 12.86750 0.390413 2198.3 5630.7 0.4561 1.16825 0.145225 0.371978 CCCCCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 5.498305 29.210480 133.075518 188.172215 127.577 158.962 TBPS_with_APC_dia_070_02-net TBPS APC 2 70 dia 2 close-packed 18.54396 10.69688 18.54396 0.390413 1981.91 5076.45 0.461025 1.18086 0.12245 0.313642 CCCCCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 7.004883 31.674711 115.719640 164.271479 108.715 132.597 TBPS_with_APC_dia_070 TBPS APC 2 70 dia 1 none 21.14309 17.31408 20.96297 0.195207 1386.18 7101.07 0.69555 3.56315 0.12965 0.664168 CCCCCn1c(S)nnc1C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 2.536945 13.660439 74.644570 124.636143 72.1076 110.976 TBPS_with_APC_dia_071_02-net_max-sym TBPS APC 2 71 dia 2 max-symmetry 11.65699 9.46730 11.65699 0.438061 2398.41 5475.07 0.408425 0.932347 0.131375 0.299901 Sc1nnc(n1C1CC2CC1CC2)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 8.024567 40.985991 158.815641 209.719239 150.791 168.733 TBPS_with_APC_dia_071_02-net TBPS APC 2 71 dia 2 close-packed 13.69959 10.01769 13.69844 0.438061 2139.74 4884.58 0.42165 0.962537 0.1321 0.301556 Sc1nnc(n1C1CC2CC1CC2)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 8.280631 36.569095 136.639546 186.690013 128.359 150.121 TBPS_with_APC_dia_071 TBPS APC 2 71 dia 1 none 18.94410 15.09744 18.35328 0.21903 1490.02 6802.81 0.672525 3.07046 0.12835 0.585991 Sc1nnc(n1C1CC2CC1CC2)C1OC2OC(OC2C2C1OC(O2)(C)C)(C)C 2.992638 15.933446 83.610627 136.436251 80.618 120.503 TBPS_with_APC_dia_072_02-net_max-sym TBPS APC 2 72 dia 2 max-symmetry 14.39668 10.62718 13.53051 0.259923 1810.96 6967.3 0.604 2.32376 0.1628 0.626338 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.876081 16.126195 95.622791 159.179281 92.7467 143.053 TBPS_with_APC_dia_072_02-net TBPS APC 2 72 dia 2 close-packed 20.69200 15.95775 19.49081 0.259923 1469.91 5655.15 0.6288 2.41917 0.115125 0.442919 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.434019 17.814157 86.173173 137.136667 82.7392 119.323 TBPS_with_APC_dia_072_03-net_max-sym TBPS APC 2 72 dia 3 max-symmetry 11.58963 10.11321 11.18732 0.389885 2353.83 6037.24 0.422575 1.08385 0.153475 0.393642 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.080116 28.103042 136.227423 191.383853 131.147 163.281 TBPS_with_APC_dia_072_03-net TBPS APC 2 72 dia 3 close-packed 15.77024 11.04837 15.35803 0.389885 1958.79 5024.03 0.462425 1.18605 0.1252 0.32112 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.481870 27.830526 116.375048 168.332795 110.893 140.502 TBPS_with_APC_dia_072_04-net_max-sym TBPS APC 2 72 dia 4 max-symmetry 11.34537 9.31524 11.34537 0.519847 2318.61 4460.17 0.2945 0.566513 0.094875 0.182506 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.080565 41.708396 145.004032 183.561327 136.923 141.853 TBPS_with_APC_dia_072_04-net TBPS APC 2 72 dia 4 close-packed 11.25509 9.36967 11.25509 0.519847 2295.51 4415.74 0.304225 0.585221 0.1019 0.196019 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.233797 41.512761 145.938739 185.651122 137.705 144.138 TBPS_with_APC_dia_072 TBPS APC 2 72 dia 1 none 24.64768 19.99606 24.10514 0.129962 937.576 7214.25 0.798225 6.142 0.093375 0.718481 O[C@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.783118 9.981663 59.129103 104.891351 57.346 94.9097 TBPS_with_APC_dia_073_02-net_max-sym TBPS APC 2 73 dia 2 max-symmetry 13.32539 10.31293 13.31828 0.283679 1927 6792.9 0.5683 2.00332 0.16525 0.582525 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 3.245265 18.184597 106.985398 172.502251 103.74 154.318 TBPS_with_APC_dia_073_02-net TBPS APC 2 73 dia 2 close-packed 19.44127 15.77852 19.41894 0.283679 1357.45 4785.17 0.617475 2.17667 0.11265 0.397104 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 3.562501 18.477876 88.388576 139.431729 84.8261 120.954 TBPS_with_APC_dia_073_03-net TBPS APC 2 73 dia 3 close-packed 15.95494 12.11109 15.69950 0.425518 1698.36 3991.29 0.45045 1.05859 0.1168 0.274489 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 6.119315 29.322646 114.121233 163.515213 108.002 134.193 TBPS_with_APC_dia_073_04-net TBPS APC 2 73 dia 4 close-packed 12.15188 8.28261 11.40086 0.567358 1968.9 3470.29 0.289425 0.510128 0.10345 0.182337 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 9.492004 43.962224 141.734532 178.255227 132.243 134.293 TBPS_with_APC_dia_073_05-net TBPS APC 2 73 dia 5 close-packed 9.88990 8.28261 9.85968 0.709197 1753.98 2473.19 0.159 0.224197 0.054975 0.0775173 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 14.370024 59.845225 136.807463 158.378782 122.437 98.5336 TBPS_with_APC_dia_073 TBPS APC 2 73 dia 1 none 23.61323 19.55057 23.47813 0.141839 998.02 7036.27 0.781475 5.50958 0.096675 0.681581 CC1(C)OC2[C@H](O1)C1(CO2)COC(O1)(C)C 1.911146 10.800769 62.914117 110.766561 61.003 99.9658 TBPS_with_APC_dia_074_02-net_max-sym TBPS APC 2 74 dia 2 max-symmetry 14.67624 10.42260 14.49727 0.263578 1830.48 6944.74 0.595 2.25739 0.1648 0.625241 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.868873 16.134819 96.623225 160.553123 93.7544 144.418 TBPS_with_APC_dia_074_02-net TBPS APC 2 74 dia 2 close-packed 21.60505 16.59603 21.60505 0.263578 1357.04 5148.54 0.63985 2.42755 0.107775 0.408892 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.441490 17.497184 84.673465 134.888708 81.232 117.392 TBPS_with_APC_dia_074_03-net TBPS APC 2 74 dia 3 close-packed 17.51069 12.07305 17.51069 0.395367 1736.16 4391.26 0.487875 1.23398 0.11565 0.292513 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.536491 27.012404 110.271866 161.565594 104.735 134.553 TBPS_with_APC_dia_074_04-net TBPS APC 2 74 dia 4 close-packed 12.72640 9.46876 12.72640 0.527156 2067.66 3922.3 0.33805 0.641271 0.105725 0.200557 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.100700 38.931613 139.617049 182.674744 131.516 143.743 TBPS_with_APC_dia_074_05-net TBPS APC 2 74 dia 5 close-packed 10.86491 9.32833 10.86491 0.658946 2071.79 3144.1 0.21345 0.323927 0.062775 0.0952658 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 11.796706 55.172653 149.514591 177.819585 137.718 122.647 TBPS_with_APC_dia_074 TBPS APC 2 74 dia 1 none 24.11068 20.16136 23.60468 0.131789 948.175 7194.64 0.79425 6.02667 0.092025 0.698275 O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.795842 10.085982 59.620379 105.627371 57.8245 95.5414 TBPS_with_APC_dia_075_02-net_max-sym TBPS APC 2 75 dia 2 max-symmetry 12.35135 10.16455 11.77386 0.261011 1804.9 6915.05 0.609525 2.33525 0.178425 0.683592 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 2.789967 15.720796 96.762361 162.493654 93.9724 146.773 TBPS_with_APC_dia_075_02-net TBPS APC 2 75 dia 2 close-packed 23.19717 18.61327 22.91522 0.261011 1111.97 4260.23 0.6882 2.63667 0.102475 0.392608 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 2.942125 15.890823 81.308985 131.227060 78.3669 115.336 TBPS_with_APC_dia_075_03-net_max-sym TBPS APC 2 75 dia 3 max-symmetry 10.58287 9.74633 10.58287 0.391517 2612.69 6673.26 0.414175 1.05787 0.14095 0.36001 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 5.967316 32.904972 151.611273 205.581674 145.644 172.677 TBPS_with_APC_dia_075_03-net TBPS APC 2 75 dia 3 close-packed 18.47781 15.29690 18.47781 0.391517 1312.11 3351.35 0.570475 1.45709 0.10815 0.276233 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 5.114913 25.011373 101.692908 151.008887 96.578 125.998 TBPS_with_APC_dia_075_04-net_max-sym TBPS APC 2 75 dia 4 max-symmetry 11.08168 8.72076 11.08168 0.522022 2244.18 4299.01 0.275075 0.526941 0.086075 0.164888 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 6.484273 34.947638 135.171351 173.295474 128.687 138.348 TBPS_with_APC_dia_075_04-net TBPS APC 2 75 dia 4 close-packed 14.61526 12.04558 13.87915 0.522022 1518.73 2909.31 0.451925 0.86572 0.113575 0.217567 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 8.016498 36.271146 122.853034 169.140622 114.837 132.869 TBPS_with_APC_dia_075_05-net_max-sym TBPS APC 2 75 dia 5 max-symmetry 9.66067 9.39691 9.66067 0.652528 1780.64 2728.84 0.2145 0.328722 0.07235 0.110877 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 8.771710 44.131809 133.067667 159.982449 124.296 115.851 TBPS_with_APC_dia_075_05-net TBPS APC 2 75 dia 5 close-packed 11.21779 8.46359 10.99013 0.652528 1721.71 2638.53 0.336525 0.515725 0.11675 0.17892 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 11.446568 50.286747 146.517888 183.402548 135.071 133.116 TBPS_with_APC_dia_075_06-net_max-sym TBPS APC 2 75 dia 6 max-symmetry 9.49686 8.87034 9.49686 0.783033 1591.51 2032.49 0.190225 0.242933 0.0645 0.082372 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 15.006507 64.574529 141.247135 160.931502 126.241 96.357 TBPS_with_APC_dia_075_06-net TBPS APC 2 75 dia 6 close-packed 10.07394 7.55504 10.07394 0.783033 1881.79 2403.21 0.223575 0.285524 0.07495 0.0957175 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 16.976344 73.015393 161.467301 183.714360 144.491 110.699 TBPS_with_APC_dia_075 TBPS APC 2 75 dia 1 none 26.20517 21.03477 25.81244 0.130506 903.149 6920.39 0.8043 6.16296 0.0908 0.695756 CC1(C)O[C@H]2[C@@H](O1)CO[C@@H]1[C@@H]2OC(O1)(C)C 1.785066 10.098074 59.295492 105.217084 57.5104 95.119 TBPS_with_APC_dia_076_02-net_max-sym TBPS APC 2 76 dia 2 max-symmetry 13.36982 11.69915 13.36982 0.346847 2129.06 6138.33 0.51615 1.48812 0.162175 0.467569 NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@H]1OC(O2)(C)C)OC(O3)(C)C 3.999666 22.117201 117.846030 179.690018 113.846 157.573 TBPS_with_APC_dia_076_02-net TBPS APC 2 76 dia 2 close-packed 19.79557 14.15819 19.79557 0.346847 1540.86 4442.48 0.564825 1.62846 0.1218 0.351164 NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@H]1OC(O2)(C)C)OC(O3)(C)C 4.310791 21.438099 94.599288 145.163732 90.2885 123.726 TBPS_with_APC_dia_076 TBPS APC 2 76 dia 1 none 22.87003 18.84251 22.78505 0.173423 1143.42 6593.21 0.750225 4.32597 0.109425 0.63097 NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@H]1OC(O2)(C)C)OC(O3)(C)C 2.130498 11.746942 66.932924 115.504832 64.8024 103.758 TBPS_with_APC_dia_078 TBPS APC 2 78 dia 1 none 19.88125 14.18842 19.84388 0.194937 1382.54 7092.24 0.6997 3.58936 0.133525 0.684963 CO[C@@H]1[C@H]2OC(O[C@H]2[C@H]2[C@@H]([C@H]1O)OC(O2)(C)C)(C)C 2.446307 13.543517 75.165828 127.662398 72.7195 114.119 TBPS_with_APC_dia_079_02-net TBPS APC 2 79 dia 2 close-packed 7.24074 4.93350 7.24074 1.19704 1143.45 955.228 0.07365 0.0615267 0.01525 0.0127398 O=C(NC(C(=O)NCCC(=O)O)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1C2CO[C@H](O2)[C@@H]2C1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)[C@H]2C1OC(O2)(C)C)CCSSCCNC(=O)CCCCC1SCC2C1NC(=O)N2 33.741131 70.687523 109.392110 119.754741 75.651 49.0672 TBPS_with_APC_dia_079 TBPS APC 2 79 dia 1 none 15.95581 11.35601 15.89743 0.59852 1910.76 3192.48 0.31535 0.526883 0.089875 0.150162 O=C(NC(C(=O)NCCC(=O)O)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1C2CO[C@H](O2)[C@@H]2C1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)[C@H]2C1OC(O2)(C)C)CCSSCCNC(=O)CCCCC1SCC2C1NC(=O)N2 10.090625 41.366240 126.654376 164.352875 116.564 122.987 TBPS_with_APC_dia_080_02-net_max-sym TBPS APC 2 80 dia 2 max-symmetry 16.34219 12.06992 15.46570 0.239367 1697.91 7093.35 0.6343 2.64991 0.156325 0.653077 OCCCCNC(CO[C@@H]1C2CO[C@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)C2[C@H]1OC(O2)(C)C 2.720377 15.305782 87.161567 146.392563 84.4412 131.087 TBPS_with_APC_dia_080_02-net TBPS APC 2 80 dia 2 close-packed 23.26701 17.97242 21.60977 0.239367 1289.8 5388.39 0.672225 2.80834 0.1059 0.442417 OCCCCNC(CO[C@@H]1C2CO[C@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)C2[C@H]1OC(O2)(C)C 3.925625 19.215173 83.328601 130.169628 79.403 110.954 TBPS_with_APC_dia_080 TBPS APC 2 80 dia 1 none 27.74900 22.78577 27.69894 0.119683 877.367 7330.73 0.81455 6.80587 0.08875 0.741539 OCCCCNC(CO[C@@H]1C2CO[C@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@@H](O2)C2[C@H]1OC(O2)(C)C 1.769990 9.871463 57.389315 100.160456 55.6193 90.289 TBPS_with_APC_dia_081_02-net_max-sym TBPS APC 2 81 dia 2 max-symmetry 15.39133 11.13194 13.93112 0.245696 1771.55 7210.32 0.620325 2.52476 0.163775 0.666575 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.695961 15.146694 91.488763 154.700268 88.7928 139.554 TBPS_with_APC_dia_081_02-net TBPS APC 2 81 dia 2 close-packed 22.67329 16.53581 22.67329 0.245696 1247.99 5079.42 0.663425 2.70018 0.106075 0.431732 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 2.994985 15.829134 79.628183 128.533556 76.6332 112.704 TBPS_with_APC_dia_081_03-net_max-sym TBPS APC 2 81 dia 3 max-symmetry 12.71703 11.14574 12.11832 0.368544 2240.69 6079.84 0.456125 1.23764 0.1539 0.417589 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.769056 26.472300 132.923142 191.017864 128.154 164.546 TBPS_with_APC_dia_081_03-net TBPS APC 2 81 dia 3 close-packed 18.11194 13.50394 16.92856 0.368544 1581.53 4291.28 0.51245 1.39047 0.11325 0.30729 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 4.741428 23.994649 101.887589 151.461433 97.1462 127.467 TBPS_with_APC_dia_081_04-net TBPS APC 2 81 dia 4 close-packed 14.76229 8.93957 13.35205 0.491392 1889.31 3844.81 0.3684 0.749706 0.1142 0.232401 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 6.976812 34.133777 126.962731 171.761737 119.986 137.628 TBPS_with_APC_dia_081 TBPS APC 2 81 dia 1 none 25.21453 19.94043 25.21453 0.122848 895.006 7285.47 0.809275 6.58761 0.088775 0.72264 O[C@@H]1OC([C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C 1.717912 9.692122 57.735982 102.855865 56.0181 93.1637 TBPS_with_APC_dia_082_02-net_max-sym TBPS APC 2 82 dia 2 max-symmetry 14.08868 10.95292 13.43999 0.241845 1683.17 6959.71 0.6362 2.63061 0.166 0.686389 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 2.576931 14.434784 88.600875 151.783331 86.0239 137.349 TBPS_with_APC_dia_082_02-net TBPS APC 2 82 dia 2 close-packed 23.45271 19.13584 23.41897 0.241845 1079.45 4463.38 0.699225 2.89121 0.09995 0.413281 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 2.787787 15.068821 77.286461 125.506043 74.4987 110.437 TBPS_with_APC_dia_082_03-net_max-sym TBPS APC 2 82 dia 3 max-symmetry 12.20947 9.30757 11.65457 0.362768 2360.83 6507.82 0.4644 1.28016 0.161 0.44381 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 4.673086 26.196713 133.614687 192.755593 128.942 166.559 TBPS_with_APC_dia_082_03-net TBPS APC 2 82 dia 3 close-packed 19.53101 15.61738 19.43309 0.362768 1313.63 3621.14 0.5812 1.60213 0.11105 0.306119 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 4.571637 22.802493 95.996884 145.092749 91.4252 122.29 TBPS_with_APC_dia_082_04-net_max-sym TBPS APC 2 82 dia 4 max-symmetry 11.02734 9.03094 10.11806 0.483691 2403.6 4969.3 0.33015 0.682564 0.108125 0.223542 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 7.661589 39.995823 149.228004 191.838417 141.566 151.843 TBPS_with_APC_dia_082_04-net TBPS APC 2 82 dia 4 close-packed 14.80403 12.04212 14.66717 0.483691 1542.77 3189.57 0.461375 0.953864 0.118025 0.244009 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 6.742349 31.784524 116.387391 163.565553 109.645 131.781 TBPS_with_APC_dia_082_05-net TBPS APC 2 82 dia 5 close-packed 13.40012 9.01666 12.86456 0.604613 1766.88 2922.33 0.34175 0.565237 0.112675 0.186359 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 9.188566 43.306980 139.323598 178.592227 130.135 135.285 TBPS_with_APC_dia_082_06-net TBPS APC 2 82 dia 6 close-packed 11.73639 8.73930 11.38444 0.725536 1779.08 2452.1 0.2332 0.321418 0.0778 0.107231 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 13.152718 58.738328 148.487369 174.542532 135.335 115.804 TBPS_with_APC_dia_082 TBPS APC 2 82 dia 1 none 27.66891 21.55782 26.64891 0.120923 843.026 6971.61 0.818525 6.769 0.086675 0.71678 O[C@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C 1.690531 9.509103 56.896000 101.317584 55.2055 91.8085 TBPS_with_APC_dia_083_02-net_max-sym TBPS APC 2 83 dia 2 max-symmetry 14.35088 10.59819 14.35088 0.263035 1850.21 7034.08 0.597475 2.27147 0.160925 0.611802 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.892432 16.202977 96.928526 160.586291 94.0361 144.383 TBPS_with_APC_dia_083_02-net TBPS APC 2 83 dia 2 close-packed 21.13694 16.27855 20.85967 0.263035 1295.04 4923.47 0.644625 2.45072 0.111175 0.422663 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.221892 16.739256 81.741132 130.819442 78.5192 114.08 TBPS_with_APC_dia_083_03-net_max-sym TBPS APC 2 83 dia 3 max-symmetry 11.49369 10.03546 11.05352 0.394552 2416.98 6125.87 0.411875 1.04391 0.148425 0.376186 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.237058 29.121852 138.293904 192.421356 133.057 163.3 TBPS_with_APC_dia_083_03-net TBPS APC 2 83 dia 3 close-packed 17.95381 13.46264 17.04085 0.394552 1609.38 4079.01 0.490975 1.24439 0.1143 0.289696 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.367139 26.000888 104.104375 152.907858 98.7372 126.907 TBPS_with_APC_dia_083_04-net_max-sym TBPS APC 2 83 dia 4 max-symmetry 11.40639 9.27864 11.35699 0.526069 2374.13 4512.96 0.279325 0.530966 0.088225 0.167706 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.169943 41.939297 142.488902 179.437048 134.319 137.498 TBPS_with_APC_dia_083_04-net TBPS APC 2 83 dia 4 close-packed 14.21234 8.95657 13.37451 0.526069 1887.24 3587.44 0.34325 0.652481 0.1094 0.207957 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.107839 37.467560 129.302965 171.740789 121.195 134.273 TBPS_with_APC_dia_083_05-net_max-sym TBPS APC 2 83 dia 5 max-symmetry 10.23867 9.66051 10.23867 0.657587 2187.86 3327.11 0.1967 0.299124 0.055525 0.0844376 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 12.312955 57.495723 149.210234 176.530199 136.897 119.034 TBPS_with_APC_dia_083 TBPS APC 2 83 dia 1 none 24.53130 20.26656 24.14125 0.131517 955.326 7263.88 0.795375 6.04768 0.09255 0.70371 OC1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.782932 10.066607 59.523065 105.535803 57.7401 95.4692 TBPS_with_APC_dia_084_02-net_max-sym TBPS APC 2 84 dia 2 max-symmetry 14.81711 12.12530 14.33700 0.203765 1463.27 7181.16 0.690475 3.38859 0.14535 0.713322 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.237502 12.591712 77.661136 137.333973 75.4236 124.742 TBPS_with_APC_dia_084_02-net TBPS APC 2 84 dia 2 close-packed 26.60295 21.80318 25.67362 0.203765 957.723 4700.14 0.740425 3.63372 0.08695 0.426717 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.403608 12.999113 69.861103 116.332307 67.4575 103.333 TBPS_with_APC_dia_084_03-net_max-sym TBPS APC 2 84 dia 3 max-symmetry 12.49416 11.03658 12.14230 0.305647 2192.33 7172.74 0.5362 1.75431 0.187225 0.612553 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.600626 20.555475 117.196019 181.562388 113.595 161.007 TBPS_with_APC_dia_084_03-net TBPS APC 2 84 dia 3 close-packed 21.71483 18.28889 21.10938 0.305647 1176.65 3849.71 0.63355 2.07281 0.100575 0.329056 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.749728 19.347746 86.281310 133.762759 82.5316 114.415 TBPS_with_APC_dia_084_04-net_max-sym TBPS APC 2 84 dia 4 max-symmetry 12.24861 10.29258 12.07436 0.40753 2794.67 6857.58 0.386975 0.949563 0.1176 0.288568 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.173633 38.860475 158.333256 210.233474 151.16 171.373 TBPS_with_APC_dia_084_04-net TBPS APC 2 84 dia 4 close-packed 17.27126 14.34191 16.61724 0.40753 1403.65 3444.29 0.52455 1.28715 0.108675 0.266668 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.268693 26.243000 103.312696 151.604183 98.044 125.361 TBPS_with_APC_dia_084_05-net_max-sym TBPS APC 2 84 dia 5 max-symmetry 10.97277 10.51834 10.97276 0.509412 2059.54 4042.97 0.291025 0.571296 0.095925 0.188305 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 5.929715 31.433453 128.419591 170.244385 122.49 138.811 TBPS_with_APC_dia_084_05-net TBPS APC 2 84 dia 5 close-packed 13.11203 10.26286 12.31962 0.509412 1625.65 3191.22 0.42075 0.825952 0.119625 0.23483 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.865562 33.885959 123.512982 170.453391 116.647 136.567 TBPS_with_APC_dia_084_06-net_max-sym TBPS APC 2 84 dia 6 max-symmetry 11.00549 10.30350 11.00549 0.611295 1710.51 2798.18 0.259825 0.425041 0.0873 0.142812 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.410062 38.331851 127.359955 159.745404 119.95 121.414 TBPS_with_APC_dia_084_06-net TBPS APC 2 84 dia 6 close-packed 11.76938 10.23308 11.31850 0.611295 1847.97 3023.04 0.31565 0.516363 0.106925 0.174916 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.942321 45.074421 145.622937 181.372264 136.681 136.298 TBPS_with_APC_dia_084_07-net_max-sym TBPS APC 2 84 dia 7 max-symmetry 10.84138 10.28225 10.84138 0.713177 1607.38 2253.83 0.244725 0.343148 0.082475 0.115645 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 11.290289 53.975524 143.345884 169.551374 132.056 115.576 TBPS_with_APC_dia_084_07-net TBPS APC 2 84 dia 7 close-packed 10.85441 10.23308 10.85441 0.713177 1610.3 2257.93 0.2438 0.341851 0.0818 0.114698 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 11.254584 54.070881 143.407262 169.799100 132.153 115.728 TBPS_with_APC_dia_084 TBPS APC 2 84 dia 1 none 29.95856 24.40741 29.65117 0.101882 731.027 7175.21 0.84515 8.29535 0.0742 0.728291 O=C1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.559989 8.757096 53.184567 95.845406 51.6246 87.0883 TBPS_with_APC_dia_085_02-net_max-sym TBPS APC 2 85 dia 2 max-symmetry 14.33955 11.57374 14.28958 0.250052 1763.01 7050.55 0.611375 2.44499 0.160775 0.642965 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H]1COC(O1)(C)C 2.861653 16.112168 94.810238 157.569208 91.9486 141.457 TBPS_with_APC_dia_085_02-net TBPS APC 2 85 dia 2 close-packed 23.71816 17.27936 23.63216 0.250052 1149.96 4598.86 0.668725 2.67434 0.099375 0.397417 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H]1COC(O1)(C)C 2.772718 14.873170 74.543515 121.071228 71.7708 106.198 TBPS_with_APC_dia_085 TBPS APC 2 85 dia 1 none 26.03026 21.64481 26.03026 0.125026 918.518 7346.6 0.80155 6.41106 0.092025 0.736046 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H]1COC(O1)(C)C 1.793202 9.934212 59.221377 104.538566 57.4282 94.6044 TBPS_with_APC_dia_086_02-net_max-sym TBPS APC 2 86 dia 2 max-symmetry 13.24295 10.73375 12.31427 0.281793 1939.59 6883.02 0.5637 2.0004 0.1638 0.581277 CC1OC(C2C1OC(O2)(C)C)C1COC(O1)(C)C 3.061201 17.217855 101.998741 165.638329 98.9375 148.42 TBPS_with_APC_dia_086_02-net TBPS APC 2 86 dia 2 close-packed 20.89248 14.98571 20.60798 0.281793 1292.58 4586.99 0.63415 2.25041 0.104725 0.371637 CC1OC(C2C1OC(O2)(C)C)C1COC(O1)(C)C 2.836523 15.299315 79.141644 127.945428 76.3051 112.646 TBPS_with_APC_dia_086_03-net_max-sym TBPS APC 2 86 dia 3 max-symmetry 11.77249 10.33277 11.32386 0.42269 2150.48 5087.6 0.4099 0.969741 0.136525 0.322991 CC1OC(C2C1OC(O2)(C)C)C1COC(O1)(C)C 5.484942 30.102398 140.540011 191.753603 135.055 161.651 TBPS_with_APC_dia_086 TBPS APC 2 86 dia 1 none 24.18214 18.16609 23.78089 0.140897 1037.41 7362.93 0.7759 5.50687 0.101925 0.723402 CC1OC(C2C1OC(O2)(C)C)C1COC(O1)(C)C 1.843275 10.442381 61.174697 107.834692 59.3314 97.3923 TBPS_with_APC_dia_087_02-net_max-sym TBPS APC 2 87 dia 2 max-symmetry 14.56557 10.83986 13.35294 0.27688 1936.66 6994.57 0.570575 2.06073 0.1711 0.617957 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 2.982377 16.768037 98.408169 161.493029 95.4258 144.725 TBPS_with_APC_dia_087_02-net TBPS APC 2 87 dia 2 close-packed 20.49529 15.19268 20.49529 0.27688 1359.73 4910.92 0.62505 2.25748 0.113725 0.410738 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 3.484258 17.990842 84.353303 132.739538 80.869 114.749 TBPS_with_APC_dia_087_03-net_max-sym TBPS APC 2 87 dia 3 max-symmetry 12.16296 10.13808 11.76679 0.41532 2445.13 5887.34 0.386625 0.930909 0.135475 0.326194 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 5.464622 29.677778 135.568038 186.578883 130.103 156.901 TBPS_with_APC_dia_087_03-net TBPS APC 2 87 dia 3 close-packed 17.43439 12.92619 17.28817 0.41532 1687.07 4062.11 0.4638 1.11673 0.1152 0.277377 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 5.846639 28.275538 107.542431 154.949747 101.696 126.674 TBPS_with_APC_dia_087_04-net_max-sym TBPS APC 2 87 dia 4 max-symmetry 11.14277 10.05654 11.14184 0.55376 2283.05 4122.81 0.2601 0.469698 0.0848 0.153135 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 8.817315 43.987856 145.669719 181.727487 136.852 137.74 TBPS_with_APC_dia_087_04-net TBPS APC 2 87 dia 4 close-packed 12.57197 8.02666 11.78603 0.55376 1959.61 3538.74 0.309825 0.559493 0.102675 0.185414 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 8.883713 41.325143 133.458242 173.020320 124.575 131.695 TBPS_with_APC_dia_087 TBPS APC 2 87 dia 1 none 23.61523 18.49787 23.61523 0.13844 1008.87 7287.43 0.780975 5.64125 0.097725 0.705902 O/N=C/[C@@H]1OC(O[C@@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C 1.836127 10.306696 60.181421 105.711178 58.3453 95.4045 TBPS_with_APC_dia_088_02-net_max-sym TBPS APC 2 88 dia 2 max-symmetry 14.88108 10.90612 13.33190 0.243364 1759.09 7228.23 0.62345 2.5618 0.16705 0.68642 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 2.616638 14.613597 88.506148 150.796600 85.8895 136.183 TBPS_with_APC_dia_088_02-net TBPS APC 2 88 dia 2 close-packed 22.82118 17.29568 22.82118 0.243364 1218.59 5007.26 0.67755 2.7841 0.1059 0.43515 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 2.719840 14.672821 75.359285 122.798708 72.6394 108.126 TBPS_with_APC_dia_088_03-net_max-sym TBPS APC 2 88 dia 3 max-symmetry 12.55531 11.71505 12.46011 0.365046 2329.77 6382.12 0.459575 1.25895 0.156725 0.429329 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 4.884394 26.869347 133.185287 192.017993 128.301 165.149 TBPS_with_APC_dia_088_03-net TBPS APC 2 88 dia 3 close-packed 18.70722 14.41166 18.70722 0.365046 1476.21 4043.91 0.54755 1.49995 0.113775 0.311673 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 4.356029 21.889302 92.655778 140.111284 88.2997 118.222 TBPS_with_APC_dia_088_04-net_max-sym TBPS APC 2 88 dia 4 max-symmetry 11.66970 10.36488 11.66970 0.486728 2353.98 4836.34 0.322825 0.663255 0.1042 0.214082 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 6.958818 37.110994 145.554860 190.106952 138.596 152.996 TBPS_with_APC_dia_088_04-net TBPS APC 2 88 dia 4 close-packed 14.28958 11.72620 13.70992 0.486728 1708.11 3509.37 0.417825 0.858436 0.11355 0.233292 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 6.317614 30.284653 110.909621 156.883183 104.592 126.599 TBPS_with_APC_dia_088_05-net TBPS APC 2 88 dia 5 close-packed 13.84771 7.61420 13.74288 0.60841 1927.1 3167.43 0.291925 0.479816 0.10125 0.166417 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 8.604797 40.808734 132.636938 169.963186 124.032 129.154 TBPS_with_APC_dia_088 TBPS APC 2 88 dia 1 none 26.01149 21.48971 26.01149 0.121682 905.814 7444.1 0.8095 6.65258 0.092625 0.761205 O/N=C/[C@H]1OC(O[C@H]1[C@@H]([C@@H]1COC(O1)(C)C)O)(C)C 1.698960 9.506092 56.781974 101.039550 55.083 91.5335 TBPS_with_APC_dia_089_02-net_max-sym TBPS APC 2 89 dia 2 max-symmetry 11.76453 9.72009 11.76453 0.368059 2207.07 5996.51 0.4662 1.26665 0.1604 0.4358 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 4.253336 23.725795 125.427480 183.150602 121.174 159.425 TBPS_with_APC_dia_089_02-net TBPS APC 2 89 dia 2 close-packed 17.71471 13.12695 17.71471 0.368059 1565.54 4253.51 0.519525 1.41153 0.1198 0.325491 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 3.963311 20.762723 96.883890 147.832338 92.9206 127.07 TBPS_with_APC_dia_089_03-net_max-sym TBPS APC 2 89 dia 3 max-symmetry 10.47011 9.70314 10.47011 0.552088 2471.2 4476.09 0.242775 0.43974 0.0715 0.129508 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 9.449679 46.884180 145.620870 178.316398 136.171 131.432 TBPS_with_APC_dia_089_03-net TBPS APC 2 89 dia 3 close-packed 11.92850 9.29169 11.52819 0.552088 1882.85 3410.41 0.32 0.579618 0.1076 0.194896 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 6.993028 34.794339 126.751069 167.015760 119.758 132.221 TBPS_with_APC_dia_089_04-net_max-sym TBPS APC 2 89 dia 4 max-symmetry 10.95381 8.71889 10.95381 0.736118 1544.62 2098.33 0.1499 0.203636 0.047775 0.0649013 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 11.445651 50.079701 120.404554 141.410554 108.959 91.3309 TBPS_with_APC_dia_089_04-net TBPS APC 2 89 dia 4 close-packed 10.94047 8.47578 10.94047 0.736118 1659.84 2254.86 0.15545 0.211176 0.04775 0.0648674 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 12.055235 52.199160 124.337526 145.559623 112.282 93.3605 TBPS_with_APC_dia_089 TBPS APC 2 89 dia 1 none 22.39811 18.36506 21.81009 0.184029 1174.32 6381.14 0.727275 3.95195 0.107225 0.582652 CC1(C)O[C@@H]([C@H](O1)C1COC(O1)(C)C)CC1SCCCS1 2.158682 11.985774 68.847357 118.186818 66.6887 106.201 TBPS_with_APC_dia_090_02-net_max-sym TBPS APC 2 90 dia 2 max-symmetry 14.52285 11.62571 14.46412 0.219651 1581.51 7200.12 0.66675 3.0355 0.15935 0.725469 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.413159 13.450782 82.159319 142.996753 79.7462 129.546 TBPS_with_APC_dia_090_02-net TBPS APC 2 90 dia 2 close-packed 26.18865 20.34867 25.73085 0.219651 1008 4589.12 0.7251 3.30115 0.0944 0.429773 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.410950 13.151347 71.194306 118.529119 68.7834 105.378 TBPS_with_APC_dia_090_03-net_max-sym TBPS APC 2 90 dia 3 max-symmetry 11.83796 10.07272 11.00294 0.329476 2352 7138.61 0.5 1.51756 0.175275 0.53198 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.127812 23.378180 125.591986 186.512605 121.464 163.134 TBPS_with_APC_dia_090_03-net TBPS APC 2 90 dia 3 close-packed 21.72951 16.26118 21.06032 0.329476 1221.2 3706.5 0.613375 1.86167 0.103425 0.313907 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.554981 18.648351 86.822071 134.996454 83.2671 116.348 TBPS_with_APC_dia_090_04-net_max-sym TBPS APC 2 90 dia 4 max-symmetry 11.32345 8.97295 11.29668 0.439302 2687.27 6117.14 0.346525 0.788808 0.114775 0.261267 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.348911 39.584098 154.268247 201.946363 146.919 162.362 TBPS_with_APC_dia_090_04-net TBPS APC 2 90 dia 4 close-packed 17.24560 13.20423 17.19653 0.439302 1434.23 3264.79 0.5007 1.13976 0.1109 0.252446 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.920481 24.892186 102.977281 151.263433 98.0568 126.371 TBPS_with_APC_dia_090_05-net_max-sym TBPS APC 2 90 dia 5 max-symmetry 10.14671 9.45343 10.14671 0.549127 2096.37 3817.64 0.2689 0.489686 0.092 0.167539 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 9.108966 45.393741 146.508677 182.820293 137.4 137.427 TBPS_with_APC_dia_090_05-net TBPS APC 2 90 dia 5 close-packed 13.78305 10.20759 12.33487 0.549127 1650.22 3005.18 0.39435 0.718139 0.117425 0.213839 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.448765 32.117809 122.412564 167.713972 115.964 135.596 TBPS_with_APC_dia_090_06-net_max-sym TBPS APC 2 90 dia 6 max-symmetry 10.21692 9.07169 10.14445 0.658953 1794.77 2723.66 0.235975 0.358106 0.08135 0.123453 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 13.279194 57.271973 148.424015 176.716758 135.145 119.445 TBPS_with_APC_dia_090_06-net TBPS APC 2 90 dia 6 close-packed 11.80563 8.86455 11.42222 0.658953 1817.37 2757.97 0.28775 0.436678 0.096525 0.146482 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.602781 43.409519 140.863272 174.779585 132.26 131.37 TBPS_with_APC_dia_090 TBPS APC 2 90 dia 1 none 28.72677 23.75600 28.53842 0.109825 792.024 7211.66 0.83355 7.58977 0.08085 0.736168 OC1[C@@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.622903 9.082108 54.681747 98.044922 53.0588 88.9628 TBPS_with_APC_dia_091_02-net_max-sym TBPS APC 2 91 dia 2 max-symmetry 14.24263 10.71740 13.63532 0.298663 2083.99 6977.72 0.5455 1.82647 0.15505 0.519147 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 3.452065 19.267347 105.857411 167.749631 102.405 148.482 TBPS_with_APC_dia_091_02-net TBPS APC 2 91 dia 2 close-packed 20.18318 14.13881 20.15265 0.298663 1592.79 5333.06 0.581975 1.9486 0.117375 0.393001 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 4.182374 21.304321 93.764767 143.955901 89.5824 122.652 TBPS_with_APC_dia_091_03-net TBPS APC 2 91 dia 3 close-packed 13.29746 10.81249 12.78810 0.447995 2071.23 4623.34 0.39265 0.876461 0.11485 0.256365 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 6.692565 32.988155 125.822294 174.544151 119.13 141.556 TBPS_with_APC_dia_091_04-net TBPS APC 2 91 dia 4 close-packed 11.90764 9.12915 11.81797 0.597326 2207.2 3695.13 0.221525 0.370861 0.066075 0.110618 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 10.347140 49.659849 147.739988 180.236301 137.393 130.576 TBPS_with_APC_dia_091 TBPS APC 2 91 dia 1 none 25.45568 19.95540 25.43999 0.149332 1077.18 7213.37 0.77185 5.1687 0.0972 0.6509 Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C 2.049586 11.273875 64.186886 110.488093 62.1373 99.2142 TBPS_with_APC_dia_092_02-net_max-sym TBPS APC 2 92 dia 2 max-symmetry 14.36976 11.81080 14.29929 0.224289 1662.57 7412.62 0.65085 2.90184 0.164375 0.732873 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.372458 13.362889 80.782881 140.543972 78.4104 127.181 TBPS_with_APC_dia_092_02-net TBPS APC 2 92 dia 2 close-packed 26.36389 20.38981 26.36389 0.224289 1065.79 4751.89 0.71165 3.17292 0.0917 0.408848 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.534772 13.598360 69.822132 114.990785 67.2874 101.392 TBPS_with_APC_dia_092_03-net_max-sym TBPS APC 2 92 dia 3 max-symmetry 12.85546 12.11805 12.73478 0.336433 2423.88 7204.64 0.479325 1.42473 0.15115 0.449272 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.245128 23.799566 122.952200 182.734833 118.707 158.935 TBPS_with_APC_dia_092_03-net TBPS APC 2 92 dia 3 close-packed 21.92616 17.28052 21.92616 0.336433 1277.49 3797.17 0.59785 1.77703 0.098925 0.294041 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.038063 19.903185 83.386615 128.486125 79.3486 108.583 TBPS_with_APC_dia_092_04-net_max-sym TBPS APC 2 92 dia 4 max-symmetry 13.22218 10.72155 13.22218 0.448577 2301.73 5131.19 0.337125 0.751543 0.105425 0.235021 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.933546 31.838349 133.139992 180.240868 127.206 148.403 TBPS_with_APC_dia_092_04-net TBPS APC 2 92 dia 4 close-packed 17.59975 14.60148 17.59975 0.448577 1481.24 3302.08 0.479775 1.06955 0.100425 0.223874 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.891336 26.894504 96.946117 141.266405 91.0548 114.372 TBPS_with_APC_dia_092_05-net_max-sym TBPS APC 2 92 dia 5 max-symmetry 11.98165 11.49280 11.98165 0.560722 1900.77 3389.87 0.27375 0.48821 0.085725 0.152883 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.102301 36.655115 130.804687 167.969957 123.702 131.315 TBPS_with_APC_dia_092_05-net TBPS APC 2 92 dia 5 close-packed 13.88356 11.03488 13.54345 0.560722 1690.78 3015.37 0.366825 0.654202 0.104225 0.185877 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.919313 34.622382 112.608814 154.604083 104.69 119.982 TBPS_with_APC_dia_092_06-net TBPS APC 2 92 dia 6 close-packed 10.63418 7.52923 10.32399 0.672866 1888.76 2807.05 0.25565 0.379942 0.090125 0.133942 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.149955 44.389675 130.810769 163.519300 120.661 119.13 TBPS_with_APC_dia_092_07-net TBPS APC 2 92 dia 7 close-packed 9.59646 7.52179 9.59180 0.78501 1850.6 2357.42 0.14555 0.185412 0.0409 0.0521012 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 13.774398 57.161580 131.779021 153.101790 118.005 95.9402 TBPS_with_APC_dia_092 TBPS APC 2 92 dia 1 none 28.73066 23.29167 28.64743 0.112144 829.295 7394.89 0.8261 7.3664 0.0855 0.762411 CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.617899 9.028588 54.327592 97.046025 52.7097 88.0174 TBPS_with_APC_dia_093_02-net_max-sym TBPS APC 2 93 dia 2 max-symmetry 15.67556 12.64788 15.67556 0.238965 1748.11 7315.31 0.628075 2.62831 0.166825 0.698114 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.662493 14.905860 88.532218 149.691663 85.8697 134.786 TBPS_with_APC_dia_093_02-net TBPS APC 2 93 dia 2 close-packed 23.20971 18.14982 22.99240 0.238965 1178.13 4930.12 0.683175 2.85889 0.099775 0.417529 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.838709 14.918393 74.862991 121.256948 72.0243 106.339 TBPS_with_APC_dia_093_03-net_max-sym TBPS APC 2 93 dia 3 max-symmetry 14.14124 13.25133 14.14124 0.358448 2259.63 6303.93 0.465625 1.299 0.151025 0.42133 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.530255 25.224576 127.611786 185.681019 123.082 160.456 TBPS_with_APC_dia_093_04-net_max-sym TBPS APC 2 93 dia 4 max-symmetry 14.46512 12.21610 14.46509 0.477931 2162.95 4525.67 0.348 0.728139 0.112425 0.235233 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.434731 39.330423 147.709235 192.513049 140.275 153.183 TBPS_with_APC_dia_093 TBPS APC 2 93 dia 1 none 25.96993 21.54502 25.91878 0.119483 904.196 7567.59 0.812025 6.79618 0.091425 0.765174 CC(=O)OC1=C(O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.737579 9.603441 57.288651 101.404136 55.5511 91.8007 TBPS_with_APC_dia_094_02-net_max-sym TBPS APC 2 94 dia 2 max-symmetry 15.41310 9.09108 15.41310 0.578609 2002.99 3461.73 0.399725 0.690837 0.125725 0.217288 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 12.272637 47.598753 150.215770 196.380951 137.943 148.782 TBPS_with_APC_dia_094_02-net TBPS APC 2 94 dia 2 close-packed 21.51327 15.53709 21.40596 0.578609 1370.05 2367.84 0.50215 0.867857 0.097525 0.168551 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 9.633500 34.088818 103.878100 146.818748 94.2446 112.73 TBPS_with_APC_dia_094_03-net_max-sym TBPS APC 2 94 dia 3 max-symmetry 11.68775 10.10025 11.68775 0.867914 1942.52 2238.15 0.165125 0.190255 0.044725 0.0515316 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 27.270166 80.373010 157.444605 181.034472 130.174 100.661 TBPS_with_APC_dia_094_03-net TBPS APC 2 94 dia 3 close-packed 20.01639 12.35942 20.01639 0.867914 1365.47 1573.27 0.359975 0.414759 0.085025 0.0979648 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 14.000355 41.649953 109.627547 145.395850 95.6272 103.746 TBPS_with_APC_dia_094_04-net_max-sym TBPS APC 2 94 dia 4 max-symmetry 10.96232 8.81768 10.96232 1.15722 1144.3 988.838 0.079775 0.0689368 0.022375 0.0193352 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 45.892686 83.642603 126.379115 138.215386 80.4864 54.5728 TBPS_with_APC_dia_094_05-net_max-sym TBPS APC 2 94 dia 5 max-symmetry 9.38886 9.09846 9.38886 1.44652 568.042 392.695 0.0501 0.0346348 0.015325 0.0105944 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 15.521383 38.815164 67.150700 75.470125 51.6293 36.655 TBPS_with_APC_dia_094 TBPS APC 2 94 dia 1 none 24.33293 19.18738 24.26472 0.289305 1246.75 4309.47 0.67 2.3159 0.097325 0.33641 O=C(CCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)NCCOCCOCCOc1cc(ccc1C(=O)NC(COC1C2COC(O2)C2[C@@H]1OC(O2)(C)C)CO[C@@H]1C2COC(O2)C2[C@H]1OC(O2)(C)C)C1(N=N1)C(F)(F)F 5.274525 22.105500 86.364022 132.656482 81.0895 110.551 TBPS_with_APC_dia_095_02-net_max-sym TBPS APC 2 95 dia 2 max-symmetry 12.52990 6.92273 12.02085 0.509604 2288.29 4490.33 0.316575 0.621218 0.09185 0.180238 O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C 6.072932 32.256728 125.996561 168.095183 119.924 135.838 TBPS_with_APC_dia_095_02-net TBPS APC 2 95 dia 2 close-packed 15.64184 9.62879 15.45148 0.509604 1753.17 3440.27 0.3694 0.724877 0.10365 0.203393 O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C 6.374578 28.889442 102.848091 144.369470 96.4735 115.48 TBPS_with_APC_dia_095_03-net TBPS APC 2 95 dia 3 close-packed 10.53571 6.28766 8.55248 0.764406 1591.45 2081.94 0.155225 0.203066 0.0437 0.0571686 O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C 12.322982 48.668172 115.350247 135.111083 103.027 86.4429 TBPS_with_APC_dia_095 TBPS APC 2 95 dia 1 none 25.84202 19.74246 25.63423 0.254802 1228.89 4822.92 0.65275 2.56179 0.09265 0.363616 O=C(OC(C)(C)C)NC(C(=O)NCCC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(c1)C(=O)NC(CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C)CO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C 2.857761 14.808990 70.724931 114.487164 67.8672 99.6782 TBPS_with_APC_dia_096_02-net TBPS APC 2 96 dia 2 close-packed 15.40735 9.30626 15.26563 0.406209 2048.15 5042.1 0.432575 1.06491 0.1287 0.316832 O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C 5.391750 27.593768 114.788145 164.210004 109.396 136.616 TBPS_with_APC_dia_096_03-net TBPS APC 2 96 dia 3 close-packed 10.34165 8.43793 10.34165 0.609313 2138.82 3510.21 0.2225 0.365165 0.06525 0.107088 O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C 9.256783 45.935247 137.127424 166.155270 127.871 120.22 TBPS_with_APC_dia_096 TBPS APC 2 96 dia 1 none 20.26920 16.04490 20.19988 0.203104 1374.74 6768.62 0.68555 3.37536 0.118925 0.585536 O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C 2.550865 13.900433 74.479384 123.556609 71.9285 109.656 TBPS_with_APC_dia_097_02-net TBPS APC 2 97 dia 2 close-packed 12.79022 7.90490 12.62834 0.472362 2255.35 4774.62 0.326175 0.69052 0.100925 0.213661 CCOC(O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C)C 6.770054 34.433520 128.252208 170.264906 121.482 135.831 TBPS_with_APC_dia_097 TBPS APC 2 97 dia 1 none 21.08698 16.64816 20.87031 0.236181 1449.59 6137.62 0.64305 2.7227 0.118925 0.503534 CCOC(O[C@@H]1[C@H]2OC(O[C@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C)C 2.940478 15.609291 77.904430 125.227491 74.964 109.618 TBPS_with_APC_dia_098 TBPS APC 2 98 dia 1 none 16.92030 10.08299 16.92030 0.337543 1975.66 5853.06 0.50615 1.49951 0.138025 0.40891 CCCCOc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(O[C@@H]1[C@@H]2OC(O[C@@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)OC(OCC)C)(C)C)O 4.921242 24.416615 105.052019 156.616541 100.131 132.2 TBPS_with_APC_dia_099_02-net_max-sym TBPS APC 2 99 dia 2 max-symmetry 12.99330 8.38769 12.99327 0.360748 2242.8 6217.07 0.487425 1.35115 0.169925 0.471035 [O-][N+](=O)C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.522988 24.819756 129.857241 190.772084 125.334 165.952 TBPS_with_APC_dia_099_02-net TBPS APC 2 99 dia 2 close-packed 16.29161 11.87344 16.29161 0.360748 2029.76 5626.54 0.500075 1.38622 0.1407 0.390023 [O-][N+](=O)C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 5.264888 26.492513 118.505461 174.139770 113.241 147.647 TBPS_with_APC_dia_099_03-net TBPS APC 2 99 dia 3 close-packed 9.93621 6.75160 9.82374 0.541123 2478.24 4579.81 0.293425 0.542252 0.1055 0.194965 [O-][N+](=O)C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 9.889301 48.804213 163.599507 201.666365 153.71 152.862 TBPS_with_APC_dia_099 TBPS APC 2 99 dia 1 none 21.85622 16.98125 20.26702 0.180374 1230.91 6824.21 0.7347 4.0732 0.114025 0.632158 [O-][N+](=O)C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.326276 12.841047 70.882983 120.859844 68.5567 108.019 TBPS_with_APC_dia_100_02-net_max-sym TBPS APC 2 100 dia 2 max-symmetry 12.91460 11.26913 12.86851 0.256261 1765.87 6890.9 0.6252 2.4397 0.166325 0.649046 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.693531 15.215985 90.507306 153.354287 87.8138 138.138 TBPS_with_APC_dia_100_02-net TBPS APC 2 100 dia 2 close-packed 25.34124 19.41534 25.14736 0.256261 1086.2 4238.65 0.69005 2.69277 0.0931 0.363302 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.766990 14.693834 74.064907 120.175452 71.2979 105.482 TBPS_with_APC_dia_100_03-net_max-sym TBPS APC 2 100 dia 3 max-symmetry 11.36756 9.97554 11.26615 0.384391 2574.37 6697.27 0.437475 1.1381 0.157125 0.408763 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.197053 29.133573 139.261143 194.841769 134.064 165.708 TBPS_with_APC_dia_100_03-net TBPS APC 2 100 dia 3 close-packed 20.76040 15.87864 19.54374 0.384391 1269.11 3301.62 0.5675 1.47636 0.10085 0.262363 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.344290 20.421678 85.760818 131.272801 81.4165 110.851 TBPS_with_APC_dia_100_04-net_max-sym TBPS APC 2 100 dia 4 max-symmetry 10.52900 9.66554 10.52900 0.512521 2365.24 4614.91 0.3014 0.588073 0.100425 0.195943 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.578846 42.882866 146.838840 187.574729 138.26 144.692 TBPS_with_APC_dia_100_04-net TBPS APC 2 100 dia 4 close-packed 15.86266 13.35705 15.40391 0.512521 1457.32 2843.43 0.4452 0.868647 0.106575 0.207943 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.227731 26.816075 98.357336 142.613273 92.1296 115.797 TBPS_with_APC_dia_100_05-net_max-sym TBPS APC 2 100 dia 5 max-symmetry 10.40738 9.41596 10.40738 0.640652 1820.9 2842.27 0.25245 0.394052 0.08705 0.135877 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 10.281057 49.056718 143.072295 173.908686 132.791 124.852 TBPS_with_APC_dia_100_05-net TBPS APC 2 100 dia 5 close-packed 12.38499 9.83781 11.80397 0.640652 1643.59 2565.5 0.32765 0.511432 0.109025 0.170178 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.427742 34.610629 113.953951 152.245747 105.526 117.635 TBPS_with_APC_dia_100_06-net TBPS APC 2 100 dia 6 close-packed 10.36593 7.20946 10.36593 0.768782 1759.53 2288.72 0.2102 0.27342 0.080925 0.105264 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 11.662989 47.396640 126.176628 150.704375 114.514 103.308 TBPS_with_APC_dia_100_07-net TBPS APC 2 100 dia 7 close-packed 8.41632 7.20946 8.10919 0.896912 1418.23 1581.24 0.1265 0.141039 0.04715 0.0525692 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 14.992057 52.201659 107.630547 123.324499 92.6385 71.1228 TBPS_with_APC_dia_100 TBPS APC 2 100 dia 1 none 28.14251 22.60756 28.06978 0.12813 880.463 6871.62 0.8126 6.34198 0.086725 0.67685 CSC(=S)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.752486 9.757287 57.980413 102.233669 56.2279 92.4764 TBPS_with_APC_dia_101 TBPS APC 2 101 dia 1 none 17.52451 10.75442 17.52451 0.328406 1842.5 5610.44 0.5271 1.60503 0.13535 0.412142 CCCCOc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(O[C@@H]1[C@@H]2OC(O[C@@H]2[C@H]([C@H]2[C@H]1OC(O2)(C)C)OC(OCC)C)(C)C)OC 4.335735 22.547066 100.462834 151.293344 96.1271 128.746 TBPS_with_APC_dia_103_02-net TBPS APC 2 103 dia 2 close-packed 14.96215 13.27311 14.96215 0.370062 2160 5836.85 0.447775 1.21 0.13235 0.357643 CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCc1ccccc1)[C@@H]1[C@@H]([C@H]2OCc2ccccc2)OC(O1)(C)C 5.849236 29.500020 124.658302 176.767430 118.809 147.267 TBPS_with_APC_dia_103 TBPS APC 2 103 dia 1 none 21.15368 17.37936 20.78255 0.185031 1451.49 7844.57 0.697525 3.76977 0.1277 0.690154 CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCc1ccccc1)[C@@H]1[C@@H]([C@H]2OCc2ccccc2)OC(O1)(C)C 2.515714 13.772020 76.338556 127.443245 73.8228 113.671 TBPS_with_APC_dia_104_02-net_max-sym TBPS APC 2 104 dia 2 max-symmetry 12.89324 8.57581 11.91779 0.351954 2151.85 6114.01 0.49045 1.39351 0.164575 0.467604 C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.521481 24.947922 131.785776 191.643070 127.264 166.695 TBPS_with_APC_dia_104_02-net TBPS APC 2 104 dia 2 close-packed 14.96672 9.89322 14.96672 0.351954 1974.33 5609.62 0.508675 1.44529 0.148 0.420509 C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 4.800591 25.856687 122.727051 180.162125 117.926 154.305 TBPS_with_APC_dia_104 TBPS APC 2 104 dia 1 none 21.54836 15.02740 20.28343 0.175977 1218.1 6921.92 0.732975 4.16517 0.1182 0.671678 C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.253132 12.624256 71.549411 123.221770 69.2963 110.598 TBPS_with_APC_dia_105_02-net_max-sym TBPS APC 2 105 dia 2 max-symmetry 11.27201 8.87887 11.27201 0.332566 2351.92 7072.03 0.48935 1.47144 0.171425 0.515462 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 3.560371 19.991502 112.582139 173.064171 109.022 153.073 TBPS_with_APC_dia_105_02-net TBPS APC 2 105 dia 2 close-packed 20.55511 14.75837 20.51295 0.332566 1394.36 4192.73 0.57195 1.71981 0.110825 0.333242 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 2.999730 15.966995 79.279240 125.716026 76.2795 109.749 TBPS_with_APC_dia_105_03-net_max-sym TBPS APC 2 105 dia 3 max-symmetry 8.57057 6.01895 8.45919 0.498849 2709.62 5431.74 0.27675 0.554778 0.0911 0.182621 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 8.859895 45.227163 153.250560 190.761433 144.391 145.534 TBPS_with_APC_dia_105_03-net TBPS APC 2 105 dia 3 close-packed 16.42511 10.79703 16.42511 0.498849 1527.44 3061.93 0.404575 0.811018 0.103675 0.207829 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 4.030574 20.389902 89.403650 131.862138 85.3731 111.472 TBPS_with_APC_dia_105 TBPS APC 2 105 dia 1 none 23.66694 17.63512 23.66694 0.166283 1188.1 7145.05 0.7442 4.47551 0.11 0.661523 OC[C@H]1OC(O[C@H]1[C@@H]1OC(O[C@H]1NC(=O)C(=O)N)(C)C)(C)C 2.045334 11.420411 64.684838 111.418515 62.6395 99.9981 TBPS_with_APC_dia_106_02-net_max-sym TBPS APC 2 106 dia 2 max-symmetry 14.35152 11.44136 14.17810 0.243719 1777.14 7291.78 0.61895 2.53961 0.1653 0.678241 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.676787 15.031279 89.784739 151.089729 87.108 136.058 TBPS_with_APC_dia_106_02-net TBPS APC 2 106 dia 2 close-packed 23.21883 17.92550 22.94381 0.243719 1271.26 5216.09 0.658375 2.70137 0.102325 0.419849 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.872347 15.051746 76.177997 123.888560 73.3056 108.837 TBPS_with_APC_dia_106_03-net_max-sym TBPS APC 2 106 dia 3 max-symmetry 13.11934 12.23632 13.11934 0.365578 2438.55 6670.4 0.4423 1.20986 0.14835 0.405795 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.847468 27.013290 132.356271 188.339292 127.509 161.326 TBPS_with_APC_dia_106_03-net TBPS APC 2 106 dia 3 close-packed 18.25451 13.67821 17.83765 0.365578 1642.73 4493.52 0.50515 1.38178 0.110325 0.301782 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.411388 21.991844 95.700334 144.581176 91.2889 122.589 TBPS_with_APC_dia_106_04-net TBPS APC 2 106 dia 4 close-packed 13.46358 8.63768 11.99565 0.487438 2014.61 4133.06 0.3542 0.726657 0.10995 0.225567 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.106091 30.271595 119.933048 165.798497 113.827 135.527 TBPS_with_APC_dia_106_05-net TBPS APC 2 106 dia 5 close-packed 10.31286 8.16474 9.53727 0.609297 2162.8 3549.66 0.2131 0.349747 0.0631 0.103562 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.760782 43.078750 134.697981 166.108776 125.937 123.03 TBPS_with_APC_dia_106 TBPS APC 2 106 dia 1 none 26.48307 21.70884 26.27798 0.121859 894.206 7338.01 0.810175 6.64844 0.089325 0.733017 CO[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.716552 9.612047 57.003534 101.158881 55.287 91.5468 TBPS_with_APC_dia_107_02-net_max-sym TBPS APC 2 107 dia 2 max-symmetry 14.06288 11.46263 13.92845 0.250271 1755.59 7014.74 0.6107 2.44015 0.15545 0.621126 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@H]2OCc1ccccc1)C1COC(O1)(C)C 2.793732 15.752894 93.603364 156.176678 90.8096 140.424 TBPS_with_APC_dia_107_02-net TBPS APC 2 107 dia 2 close-packed 23.88362 16.93577 22.15997 0.250271 1148.77 4590.1 0.6722 2.68589 0.097625 0.390077 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@H]2OCc1ccccc1)C1COC(O1)(C)C 2.881591 15.512606 76.941992 123.774853 74.0604 108.262 TBPS_with_APC_dia_107 TBPS APC 2 107 dia 1 none 25.99759 21.29910 25.76666 0.125136 920.095 7352.79 0.801825 6.40765 0.089275 0.713426 CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@H]2OCc1ccccc1)C1COC(O1)(C)C 1.756134 9.772792 58.530928 103.705290 56.7748 93.9325 TBPS_with_APC_dia_108_02-net_max-sym TBPS APC 2 108 dia 2 max-symmetry 12.36371 7.82075 11.87862 0.495621 2295.4 4631.36 0.439525 0.886817 0.15575 0.314252 IC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 5.554851 30.509151 145.340725 200.562594 139.786 170.053 TBPS_with_APC_dia_108_02-net TBPS APC 2 108 dia 2 close-packed 13.91998 9.45039 13.83667 0.495621 2244.13 4527.93 0.444625 0.897108 0.144675 0.291907 IC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 6.605511 34.167746 141.383151 194.783410 134.778 160.616 TBPS_with_APC_dia_108 TBPS APC 2 108 dia 1 none 19.19033 13.80797 18.34401 0.24781 1370.72 5531.31 0.69815 2.81728 0.12605 0.508655 IC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C 2.503389 14.008753 77.654507 131.251879 75.1511 117.243 TBPS_with_APC_dia_110_02-net_max-sym TBPS APC 2 110 dia 2 max-symmetry 14.60846 12.50796 14.60846 0.203875 1478.26 7250.83 0.68805 3.37486 0.1509 0.740159 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.268634 12.670844 77.898107 137.346111 75.6295 124.675 TBPS_with_APC_dia_110_02-net TBPS APC 2 110 dia 2 close-packed 26.42239 21.36692 25.93634 0.203875 967.671 4746.39 0.73595 3.60981 0.0904 0.443409 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 2.221302 12.142272 67.346286 113.410149 65.125 101.268 TBPS_with_APC_dia_110_03-net_max-sym TBPS APC 2 110 dia 3 max-symmetry 12.56417 10.28979 12.56417 0.305813 2210.01 7226.67 0.53415 1.74666 0.18785 0.614265 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.673203 20.843702 117.926903 181.374402 114.254 160.531 TBPS_with_APC_dia_110_03-net TBPS APC 2 110 dia 3 close-packed 21.73178 17.87960 21.66891 0.305813 1191.58 3896.42 0.625525 2.04545 0.099725 0.326098 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 3.200224 16.954818 80.981655 128.036607 77.7814 111.082 TBPS_with_APC_dia_110_04-net_max-sym TBPS APC 2 110 dia 4 max-symmetry 12.29332 10.20636 12.28611 0.40775 2823.18 6923.8 0.380175 0.932373 0.1197 0.293562 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.715642 40.349540 157.001639 207.651643 149.286 167.302 TBPS_with_APC_dia_110_04-net TBPS APC 2 110 dia 4 close-packed 17.03765 14.27127 15.99888 0.40775 1419.25 3480.69 0.513825 1.26015 0.109025 0.267382 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 4.352699 22.359312 95.676563 143.156608 91.3239 120.797 TBPS_with_APC_dia_110_05-net_max-sym TBPS APC 2 110 dia 5 max-symmetry 11.31001 9.93385 11.31001 0.509688 2223.24 4361.97 0.277275 0.54401 0.0884 0.17344 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.493787 29.548221 124.413881 166.987421 118.92 137.439 TBPS_with_APC_dia_110_05-net TBPS APC 2 110 dia 5 close-packed 13.30919 10.22175 12.75107 0.509688 1645.48 3228.42 0.40485 0.79431 0.117275 0.230092 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 5.607656 28.443487 113.106504 159.079615 107.499 130.636 TBPS_with_APC_dia_110_06-net_max-sym TBPS APC 2 110 dia 6 max-symmetry 10.84839 10.06051 10.84839 0.611625 1762.78 2882.13 0.2383 0.389618 0.0782 0.127856 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 6.012325 31.342085 112.520269 144.330721 106.508 112.989 TBPS_with_APC_dia_110_06-net TBPS APC 2 110 dia 6 close-packed 11.95196 9.38526 11.95196 0.611625 1871.43 3059.77 0.295825 0.483671 0.101725 0.166319 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 7.391522 38.236599 132.440230 167.469746 125.049 129.233 TBPS_with_APC_dia_110_07-net_max-sym TBPS APC 2 110 dia 7 max-symmetry 10.70213 9.90972 10.70213 0.713563 1627.76 2281.17 0.21835 0.306 0.07385 0.103495 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.719027 43.669260 125.139722 151.102638 116.421 107.433 TBPS_with_APC_dia_110_07-net TBPS APC 2 110 dia 7 close-packed 11.42182 9.38525 11.30828 0.713563 1641.18 2299.98 0.22075 0.309363 0.072425 0.101498 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 8.968905 44.483649 127.018645 153.110285 118.05 108.627 TBPS_with_APC_dia_110 TBPS APC 2 110 dia 1 none 30.27469 24.42119 30.21729 0.101938 737.027 7230.18 0.844925 8.28866 0.07775 0.762722 O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C 1.570651 8.796106 53.380893 96.086702 51.8102 87.2906 TBPS_with_APC_dia_111_02-net_max-sym TBPS APC 2 111 dia 2 max-symmetry 14.37162 12.22198 14.37162 0.203711 1481.91 7274.58 0.687325 3.37402 0.151425 0.743334 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.262332 12.669979 77.744280 137.135480 75.4819 124.466 TBPS_with_APC_dia_111_02-net TBPS APC 2 111 dia 2 close-packed 26.09304 20.80175 26.00073 0.203711 985.446 4837.48 0.731725 3.59198 0.087275 0.428426 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 2.572941 13.688446 70.712751 116.744418 68.1398 103.056 TBPS_with_APC_dia_111_03-net_max-sym TBPS APC 2 111 dia 3 max-symmetry 12.16328 11.03340 11.96159 0.305566 2217.83 7258.12 0.53005 1.73465 0.175025 0.572789 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 3.709062 20.993643 117.659701 181.213606 113.951 160.22 TBPS_with_APC_dia_111_03-net TBPS APC 2 111 dia 3 close-packed 21.60064 17.15793 21.41535 0.305566 1226.65 4014.36 0.622475 2.03712 0.09945 0.325462 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 4.224025 20.712985 87.261134 134.441898 83.0371 113.729 TBPS_with_APC_dia_111_04-net_max-sym TBPS APC 2 111 dia 4 max-symmetry 12.17455 9.09903 11.85131 0.407421 2624.38 6441.44 0.379575 0.931652 0.122575 0.300856 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.412356 35.160210 149.225416 201.637553 142.813 166.477 TBPS_with_APC_dia_111_04-net TBPS APC 2 111 dia 4 close-packed 16.60811 13.93683 16.60811 0.407421 1469.44 3606.69 0.514775 1.2635 0.11 0.269991 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.094672 28.255696 104.536940 152.550547 98.4423 124.295 TBPS_with_APC_dia_111_05-net_max-sym TBPS APC 2 111 dia 5 max-symmetry 10.53068 9.82251 10.53068 0.509277 2163.95 4249.07 0.29245 0.574246 0.09765 0.191742 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 6.830529 36.291615 138.684290 180.699086 131.854 144.407 TBPS_with_APC_dia_111_05-net TBPS APC 2 111 dia 5 close-packed 13.12600 10.12022 12.73546 0.509277 1715.34 3368.19 0.40655 0.798289 0.12115 0.237886 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 7.987904 36.547415 125.014575 171.763815 117.027 135.216 TBPS_with_APC_dia_111_06-net_max-sym TBPS APC 2 111 dia 6 max-symmetry 10.85773 8.95722 10.85773 0.611132 1819.18 2976.74 0.253725 0.415172 0.086875 0.142154 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 8.932804 43.768242 135.049561 167.658374 126.117 123.89 TBPS_with_APC_dia_111_06-net TBPS APC 2 111 dia 6 close-packed 11.66340 9.07973 11.64530 0.611132 1933.11 3163.17 0.298075 0.487742 0.1021 0.167067 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 10.575888 48.991000 147.108426 182.921097 136.533 133.93 TBPS_with_APC_dia_111_07-net_max-sym TBPS APC 2 111 dia 7 max-symmetry 9.88882 9.40280 9.82241 0.712987 1713.96 2403.91 0.233925 0.328091 0.0812 0.113887 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 14.231071 59.833780 146.357377 173.188395 132.126 113.355 TBPS_with_APC_dia_111 TBPS APC 2 111 dia 1 none 29.76277 24.99833 29.76277 0.101855 740.583 7270.93 0.842875 8.27522 0.074825 0.73462 OC1C(O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C 1.566149 8.781828 53.178798 95.927364 51.6126 87.1455 TBPS_with_APC_dia_112_02-net_max-sym TBPS APC 2 112 dia 2 max-symmetry 11.92508 8.87627 11.92505 0.385646 2251.25 5837.61 0.378025 0.980239 0.114725 0.297488 CCCCCCCCCCCC/C=C\[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 4.948468 26.726872 119.576259 167.407980 114.628 140.681 TBPS_with_APC_dia_112_02-net TBPS APC 2 112 dia 2 close-packed 15.48406 9.44992 15.40404 0.385646 2322.31 6021.86 0.38095 0.987823 0.102125 0.264815 CCCCCCCCCCCC/C=C\[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 6.175934 31.539356 121.436371 167.164450 115.26 135.625 TBPS_with_APC_dia_112 TBPS APC 2 112 dia 1 none 21.72544 14.24378 21.05978 0.192823 1642.17 8516.47 0.649025 3.36591 0.12955 0.67186 CCCCCCCCCCCC/C=C\[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C 2.519684 13.774172 76.507942 127.222222 73.9883 113.448 TBPS_with_dialcohol_bor_001_02-net_max-sym TBPS dialcohol 3 1 bor 2 max-symmetry 17.98457 5.78113 17.98377 0.348337 2231.13 6405.09 0.506225 1.45326 0.147925 0.42466 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 5.725752 32.280845 153.725856 210.560329 148 178.279 TBPS_with_dialcohol_bor_001_02-net TBPS dialcohol 3 1 bor 2 close-packed 21.37414 16.75729 21.19714 0.348337 1350.02 3875.61 0.6008 1.72476 0.113025 0.32447 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 4.638902 25.221997 116.437805 172.920361 111.799 147.698 TBPS_with_dialcohol_bor_001_03-net TBPS dialcohol 3 1 bor 3 close-packed 18.54128 16.75729 18.34656 0.522506 1582.75 3029.16 0.451 0.863148 0.11485 0.219806 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 10.589102 46.320031 147.401241 192.440256 136.812 146.12 TBPS_with_dialcohol_bor_001_04-net TBPS dialcohol 3 1 bor 4 close-packed 17.23589 16.73221 17.23102 0.696675 1678.15 2408.81 0.304175 0.43661 0.066475 0.0954176 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 27.258214 74.731400 157.196258 187.894836 129.938 113.163 TBPS_with_dialcohol_bor_001 TBPS dialcohol 3 1 bor 1 none 24.66609 16.84199 24.66523 0.174169 1124.02 6453.61 0.75 4.30617 0.10595 0.608318 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 2.378952 13.722313 77.592748 133.445215 75.2138 119.723 TBPS_with_dialcohol_ctn_001 TBPS dialcohol 3 1 ctn 1 none 18.42908 15.98396 18.42159 0.183284 1177.14 6422.49 0.7388 4.03091 0.113375 0.618576 Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O 2.418046 13.547960 80.867462 139.551281 78.4494 126.003 TBPS_with_dialcohol_dia_001_02-net_max-sym TBPS dialcohol 2 1 dia 2 max-symmetry 18.21584 15.09777 17.40756 0.165975 1188.5 7160.74 0.749325 4.51469 0.1255 0.756138 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.128835 11.998209 71.640543 125.990640 69.5117 113.992 TBPS_with_dialcohol_dia_001_02-net TBPS dialcohol 2 1 dia 2 close-packed 30.71099 24.67521 30.45958 0.165975 817.678 4926.51 0.78005 4.6998 0.07415 0.446754 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.036532 11.225662 62.111186 105.564419 60.0747 94.3388 TBPS_with_dialcohol_dia_001_03-net_max-sym TBPS dialcohol 2 1 dia 3 max-symmetry 15.42478 12.90427 15.09283 0.248962 1763.91 7085.04 0.62695 2.51825 0.171075 0.687152 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.959610 17.104480 101.809641 167.638902 98.85 150.534 TBPS_with_dialcohol_dia_001_03-net TBPS dialcohol 2 1 dia 3 close-packed 28.18381 21.37227 27.55883 0.248962 1020.2 4097.82 0.682125 2.73987 0.08425 0.338404 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.651508 14.356509 72.024579 116.638196 69.3731 102.282 TBPS_with_dialcohol_dia_001_04-net_max-sym TBPS dialcohol 2 1 dia 4 max-symmetry 14.59997 11.94402 13.88750 0.33195 2247.78 6771.43 0.507225 1.52802 0.1768 0.53261 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 5.203186 29.333288 134.758196 193.794296 129.555 164.461 TBPS_with_dialcohol_dia_001_04-net TBPS dialcohol 2 1 dia 4 close-packed 23.01560 18.11561 23.01560 0.33195 1225.59 3692.09 0.5847 1.76141 0.094175 0.283702 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.327101 17.663261 82.133234 128.106633 78.8061 110.443 TBPS_with_dialcohol_dia_001_05-net_max-sym TBPS dialcohol 2 1 dia 5 max-symmetry 12.79904 12.01976 12.78763 0.414937 2505.18 6037.5 0.399575 0.962976 0.1367 0.329447 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 9.356715 46.761603 156.302614 202.849139 146.946 156.088 TBPS_with_dialcohol_dia_001_05-net TBPS dialcohol 2 1 dia 5 close-packed 18.67668 14.25370 17.46671 0.414937 1428.35 3442.32 0.489025 1.17855 0.10175 0.245218 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.990516 21.137487 93.338267 140.272976 89.3478 119.135 TBPS_with_dialcohol_dia_001_06-net_max-sym TBPS dialcohol 2 1 dia 6 max-symmetry 12.90554 11.65930 12.90554 0.497925 2341.43 4702.38 0.312675 0.627956 0.101675 0.204197 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 9.948866 47.331735 154.556955 196.824377 144.608 149.493 TBPS_with_dialcohol_dia_001_06-net TBPS dialcohol 2 1 dia 6 close-packed 15.45651 11.12859 14.57130 0.497925 1633.2 3280.01 0.39675 0.796807 0.109875 0.220666 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.714564 25.132886 106.974793 153.589968 102.26 128.457 TBPS_with_dialcohol_dia_001_07-net_max-sym TBPS dialcohol 2 1 dia 7 max-symmetry 12.02299 11.67133 12.02299 0.580912 1837.98 3163.95 0.26435 0.45506 0.0823 0.141674 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.513387 33.543664 119.778484 156.723504 113.265 123.18 TBPS_with_dialcohol_dia_001_07-net TBPS dialcohol 2 1 dia 7 close-packed 13.26874 11.12859 13.04225 0.580912 1801.11 3100.48 0.302375 0.520517 0.09845 0.169475 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.199477 32.777835 121.165582 159.631428 114.966 126.854 TBPS_with_dialcohol_dia_001 TBPS dialcohol 2 1 dia 1 none 33.75503 28.66761 33.75503 0.0829875 593.85 7155.9 0.875425 10.5489 0.063725 0.767887 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 1.512773 8.471932 51.205063 92.154225 49.6923 83.6823 TBPS_with_dialcohol_dia_002_02-net TBPS dialcohol 2 2 dia 2 close-packed 22.44305 14.84985 22.36879 0.23517 1451.79 6173.38 0.655775 2.78852 0.1314 0.558746 CN1CCc2c(C1Cc1ccc(c(c1)O)O)cc(c(c2)O)O 3.488201 17.889184 89.457203 142.846824 85.969 124.958 TBPS_with_dialcohol_dia_002 TBPS dialcohol 2 2 dia 1 none 28.29521 23.79196 27.59836 0.117585 887.134 7544.63 0.81275 6.91203 0.0905 0.769657 CN1CCc2c(C1Cc1ccc(c(c1)O)O)cc(c(c2)O)O 1.824486 10.116557 59.152087 104.063343 57.3276 93.9468 TBPS_with_dialcohol_dia_003_02-net TBPS dialcohol 2 3 dia 2 close-packed 22.26984 14.57761 22.24381 0.261471 1524.79 5831.58 0.63305 2.42111 0.129725 0.496135 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 3.133734 17.286603 89.898976 144.244057 86.7652 126.957 TBPS_with_dialcohol_dia_003 TBPS dialcohol 2 3 dia 1 none 30.81423 25.04379 30.81423 0.130736 853.358 6527.36 0.809825 6.19437 0.081025 0.619763 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 1.806685 10.092574 58.744674 102.432066 56.938 92.3395 TBPS_with_dialcohol_dia_004_02-net TBPS dialcohol 2 4 dia 2 close-packed 21.99163 17.32696 21.79539 0.32583 1264.56 3881.04 0.6211 1.90621 0.1128 0.346193 Oc1c(O)ccc2c1Oc1c(O)c(O)ccc1C12OS(=O)(=O)c2c1cccc2 3.470131 18.566560 88.998838 138.377698 85.5287 119.811 TBPS_with_dialcohol_dia_004 TBPS dialcohol 2 4 dia 1 none 24.77783 19.79805 23.62173 0.162915 1039.84 6382.7 0.77315 4.74573 0.1016 0.623638 Oc1c(O)ccc2c1Oc1c(O)c(O)ccc1C12OS(=O)(=O)c2c1cccc2 2.156445 11.955454 68.594979 117.283648 66.4385 105.328 TBPS_with_dialcohol_dia_005_02-net_max-sym TBPS dialcohol 2 5 dia 2 max-symmetry 17.92107 15.13765 17.92107 0.175395 1187.52 6770.57 0.752975 4.29302 0.11805 0.673051 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 2.214427 12.426164 74.297013 130.345704 72.0826 117.92 TBPS_with_dialcohol_dia_005_02-net TBPS dialcohol 2 5 dia 2 close-packed 32.73820 27.10126 32.66386 0.175395 746.292 4254.91 0.798 4.54972 0.0673 0.383705 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 2.117864 11.799069 64.400411 108.413200 62.2825 96.6141 TBPS_with_dialcohol_dia_005_03-net_max-sym TBPS dialcohol 2 5 dia 3 max-symmetry 15.66363 14.31048 15.19780 0.263093 1780.26 6766.68 0.6258 2.37863 0.1637 0.622214 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 3.111997 17.976960 107.556036 175.542838 104.444 157.566 TBPS_with_dialcohol_dia_005_03-net TBPS dialcohol 2 5 dia 3 close-packed 31.74975 24.11384 31.60314 0.263093 899.109 3417.46 0.71995 2.73649 0.07585 0.288301 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 2.922561 15.325918 73.086810 117.454431 70.1642 102.129 TBPS_with_dialcohol_dia_005_04-net_max-sym TBPS dialcohol 2 5 dia 4 max-symmetry 14.38086 12.59700 14.38080 0.35079 2337.27 6662.86 0.5041 1.43704 0.13855 0.394965 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 5.507434 31.863310 148.404681 208.158477 142.897 176.295 TBPS_with_dialcohol_dia_005_04-net TBPS dialcohol 2 5 dia 4 close-packed 27.75144 21.26039 27.49759 0.35079 1049.37 2991.44 0.64145 1.82858 0.0811 0.231192 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 4.145141 19.460087 81.086980 125.186543 76.9418 105.726 TBPS_with_dialcohol_dia_005_05-net_max-sym TBPS dialcohol 2 5 dia 5 max-symmetry 13.71397 13.16149 13.71397 0.438488 2085.77 4756.72 0.405725 0.925282 0.115025 0.262322 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 7.328392 39.921295 154.254947 205.444475 146.927 165.523 TBPS_with_dialcohol_dia_005_05-net TBPS dialcohol 2 5 dia 5 close-packed 23.43084 18.71499 22.77016 0.438488 1202.35 2742.04 0.5618 1.28122 0.0859 0.1959 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 5.306004 23.751794 88.915382 132.469668 83.6094 108.718 TBPS_with_dialcohol_dia_005_06-net_max-sym TBPS dialcohol 2 5 dia 6 max-symmetry 14.38086 12.42046 14.38086 0.526186 1762.96 3350.46 0.363475 0.690773 0.10345 0.196604 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 8.676579 45.239480 152.930413 196.092534 144.254 150.853 TBPS_with_dialcohol_dia_005_06-net TBPS dialcohol 2 5 dia 6 close-packed 19.11285 16.01271 18.79444 0.526186 1351.6 2568.68 0.483375 0.91864 0.08995 0.170947 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 6.536633 28.105855 97.132017 140.552066 90.5954 112.446 TBPS_with_dialcohol_dia_005_07-net_max-sym TBPS dialcohol 2 5 dia 7 max-symmetry 13.22308 12.86364 13.22308 0.613883 1630.31 2655.74 0.34185 0.556865 0.10185 0.165911 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 11.857900 56.603255 162.336258 198.855012 150.478 142.252 TBPS_with_dialcohol_dia_005_07-net TBPS dialcohol 2 5 dia 7 close-packed 14.75946 12.80925 14.75946 0.613883 1504.75 2451.2 0.4067 0.662504 0.095775 0.156015 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 7.820250 32.688140 106.790924 149.316132 98.9707 116.628 TBPS_with_dialcohol_dia_005_08-net TBPS dialcohol 2 5 dia 8 close-packed 12.73678 9.13847 12.43514 0.701581 1656.65 2361.3 0.329925 0.470259 0.1001 0.142678 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 9.298340 37.920223 119.087833 157.422770 109.789 119.503 TBPS_with_dialcohol_dia_005_09-net TBPS dialcohol 2 5 dia 9 close-packed 10.45471 8.25410 9.98226 0.789279 1807.87 2290.53 0.25255 0.319976 0.092575 0.117291 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 11.858306 47.724859 128.748304 157.583236 116.89 109.858 TBPS_with_dialcohol_dia_005_10-net TBPS dialcohol 2 5 dia 10 close-packed 9.11501 8.25410 8.87612 0.876976 1720.11 1961.42 0.18445 0.210325 0.0627 0.0714957 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 14.000039 51.831291 120.343633 142.937089 106.344 91.1058 TBPS_with_dialcohol_dia_005 TBPS dialcohol 2 5 dia 1 none 34.29713 27.31134 34.29713 0.0876976 592.289 6753.76 0.87605 9.98944 0.05945 0.677898 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O 1.551707 8.710689 52.630272 94.232670 51.0786 85.522 TBPS_with_dialcohol_dia_006_02-net_max-sym TBPS dialcohol 2 6 dia 2 max-symmetry 18.11232 15.36792 18.11232 0.217209 1578.68 7268 0.6536 3.00908 0.146425 0.67412 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 2.703191 15.173202 86.130195 144.114945 83.427 128.942 TBPS_with_dialcohol_dia_006_02-net TBPS dialcohol 2 6 dia 2 close-packed 25.95441 20.23255 25.94874 0.217209 1137.03 5234.72 0.693525 3.19289 0.0995 0.458084 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 3.169286 16.526509 77.250529 122.800982 74.0812 106.274 TBPS_with_dialcohol_dia_006_03-net_max-sym TBPS dialcohol 2 6 dia 3 max-symmetry 17.11850 16.15218 17.11850 0.325814 2155.44 6615.55 0.496875 1.52503 0.159525 0.48962 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 4.211776 23.860313 123.339932 181.765477 119.128 157.905 TBPS_with_dialcohol_dia_006 TBPS dialcohol 2 6 dia 1 none 30.01355 25.74366 30.01355 0.108605 813.818 7493.4 0.82525 7.59867 0.085725 0.789331 CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C 1.751982 9.724052 56.991475 100.098071 55.2395 90.374 TBPS_with_dialcohol_dia_007_02-net TBPS dialcohol 2 7 dia 2 close-packed 18.69442 12.02395 18.66356 0.309348 1656.62 5355.18 0.5778 1.8678 0.132425 0.428077 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 4.045107 21.260010 102.743350 159.442144 98.6982 138.182 TBPS_with_dialcohol_dia_007 TBPS dialcohol 2 7 dia 1 none 26.24964 18.48401 26.24964 0.154674 1027.16 6640.77 0.774625 5.00811 0.10105 0.653309 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 2.110285 11.710004 66.614526 114.093830 64.5042 102.384 TBPS_with_dialcohol_dia_008_02-net_max-sym TBPS dialcohol 2 8 dia 2 max-symmetry 20.40961 16.26275 19.80694 0.187655 1418.86 7560.99 0.696975 3.71413 0.136575 0.727799 CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.427236 13.614466 78.820176 134.462619 76.3929 120.848 TBPS_with_dialcohol_dia_008_02-net TBPS dialcohol 2 8 dia 2 close-packed 22.96053 16.43865 22.96053 0.187655 1421.63 7575.78 0.693225 3.69415 0.13035 0.694626 CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.541931 14.269532 80.741562 134.825332 78.1996 120.556 TBPS_with_dialcohol_dia_008_03-net TBPS dialcohol 2 8 dia 3 close-packed 14.96263 11.11385 14.47882 0.281482 2037.67 7239.07 0.549875 1.9535 0.17475 0.62082 CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 3.674883 20.717878 113.358600 176.288560 109.684 155.571 TBPS_with_dialcohol_dia_008 TBPS dialcohol 2 8 dia 1 none 29.23680 25.93058 29.23680 0.0938275 741.278 7900.43 0.845 9.00589 0.074775 0.796942 CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 1.628241 9.077926 53.784905 95.667898 52.1567 86.59 TBPS_with_dialcohol_dia_009_02-net_max-sym TBPS dialcohol 2 9 dia 2 max-symmetry 19.50497 16.04107 17.87485 0.151007 1098.14 7272.08 0.7624 5.04876 0.109825 0.727283 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 2.077690 11.780470 66.420934 114.556082 64.3432 102.776 TBPS_with_dialcohol_dia_009_02-net TBPS dialcohol 2 9 dia 2 close-packed 35.57212 28.58300 35.28053 0.151007 784.834 5197.33 0.788275 5.22011 0.0656 0.434416 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 2.703209 13.557512 62.573335 102.809675 59.8701 89.2522 TBPS_with_dialcohol_dia_009_03-net_max-sym TBPS dialcohol 2 9 dia 3 max-symmetry 17.28094 14.11459 16.84340 0.226511 1642.18 7249.91 0.648375 2.86245 0.148475 0.655487 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 2.756245 15.949207 89.391940 147.702318 86.6357 131.753 TBPS_with_dialcohol_dia_009_03-net TBPS dialcohol 2 9 dia 3 close-packed 30.30737 22.55894 27.80049 0.226511 1009.13 4455.13 0.69655 3.07513 0.075025 0.33122 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 4.135964 19.016608 75.030381 116.597968 70.8944 97.5814 TBPS_with_dialcohol_dia_009_04-net_max-sym TBPS dialcohol 2 9 dia 4 max-symmetry 17.09088 13.48768 16.80670 0.302015 1963.86 6502.55 0.543775 1.80049 0.14835 0.491202 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 4.165737 24.069939 116.203134 173.096484 112.037 149.027 TBPS_with_dialcohol_dia_009_04-net TBPS dialcohol 2 9 dia 4 close-packed 24.58133 18.00723 24.58133 0.302015 1232.55 4081.11 0.605825 2.00595 0.0866 0.286741 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 5.783499 24.724720 87.705660 130.598793 81.9222 105.874 TBPS_with_dialcohol_dia_009_05-net_max-sym TBPS dialcohol 2 9 dia 5 max-symmetry 15.61309 13.64774 15.20589 0.377518 2056.36 5447.06 0.4568 1.21001 0.130325 0.345215 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 6.959634 35.763622 132.197502 181.564366 125.238 145.801 TBPS_with_dialcohol_dia_009_05-net TBPS dialcohol 2 9 dia 5 close-packed 18.45466 14.30498 18.41611 0.377518 1456.19 3857.28 0.515225 1.36477 0.09685 0.256544 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 7.312751 30.315984 100.662007 145.238305 93.3493 114.922 TBPS_with_dialcohol_dia_009_06-net_max-sym TBPS dialcohol 2 9 dia 6 max-symmetry 14.74871 13.41730 14.74871 0.453022 1990.06 4392.85 0.385925 0.851891 0.106975 0.236137 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 9.409046 44.809056 138.831649 182.025933 129.423 137.217 TBPS_with_dialcohol_dia_009_06-net TBPS dialcohol 2 9 dia 6 close-packed 15.65950 12.70196 15.65950 0.453022 1678.14 3704.32 0.426075 0.940518 0.104 0.22957 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 8.885084 36.047653 115.482216 161.342021 106.597 125.294 TBPS_with_dialcohol_dia_009_07-net TBPS dialcohol 2 9 dia 7 close-packed 15.13909 12.70196 15.13909 0.528525 1810.71 3425.97 0.34085 0.644907 0.0908 0.171799 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 11.157290 44.819064 130.660771 171.069968 119.503 126.251 TBPS_with_dialcohol_dia_009 TBPS dialcohol 2 9 dia 1 none 39.28160 34.29547 39.25644 0.0755036 548.264 7261.42 0.881225 11.6713 0.055375 0.733408 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C 1.490254 8.420451 49.223704 87.342254 47.7334 78.9218 TBPS_with_dialcohol_dia_010_02-net_max-sym TBPS dialcohol 2 10 dia 2 max-symmetry 19.30639 17.21125 18.74330 0.206707 1482.97 7174.26 0.679525 3.28738 0.1428 0.690833 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 2.593379 14.539660 84.693879 143.471065 82.1005 128.931 TBPS_with_dialcohol_dia_010_02-net TBPS dialcohol 2 10 dia 2 close-packed 24.77441 19.26179 24.77441 0.206707 1261.73 6103.94 0.693825 3.35656 0.1112 0.53796 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 3.106262 16.594196 82.113512 131.472949 79.0072 114.879 TBPS_with_dialcohol_dia_010_03-net_max-sym TBPS dialcohol 2 10 dia 3 max-symmetry 17.92418 16.69004 17.92418 0.31006 2014.4 6496.79 0.52565 1.69532 0.148925 0.48031 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 3.872041 21.895502 116.178938 175.892544 112.307 153.997 TBPS_with_dialcohol_dia_010_03-net TBPS dialcohol 2 10 dia 3 close-packed 20.49506 16.85683 20.07072 0.31006 1690.49 5452.14 0.5577 1.79868 0.129975 0.419193 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 4.690745 24.679276 109.589440 162.708199 104.899 138.029 TBPS_with_dialcohol_dia_010_04-net_max-sym TBPS dialcohol 2 10 dia 4 max-symmetry 17.63127 16.64570 17.44313 0.413414 2047.65 4953.03 0.419725 1.01527 0.13015 0.314818 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 6.280560 33.944257 140.730799 190.001520 134.45 156.057 TBPS_with_dialcohol_dia_010_04-net TBPS dialcohol 2 10 dia 4 close-packed 17.84390 16.72494 17.84148 0.413414 2025.45 4899.32 0.4264 1.03141 0.1288 0.311552 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 6.496562 34.346029 137.554798 186.627250 131.058 152.281 TBPS_with_dialcohol_dia_010 TBPS dialcohol 2 10 dia 1 none 28.58363 24.86846 28.26286 0.103353 777.015 7518.04 0.83605 8.08923 0.08015 0.775494 Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O 1.677161 9.338903 55.911409 99.324098 54.2342 89.9852 TBPS_with_dialcohol_dia_011_02-net_max-sym TBPS dialcohol 2 11 dia 2 max-symmetry 18.10616 15.28818 17.25065 0.165507 1185.72 7164.2 0.7495 4.52852 0.12335 0.745288 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.119288 11.980859 71.551865 125.879067 69.4326 113.898 TBPS_with_dialcohol_dia_011_02-net TBPS dialcohol 2 11 dia 2 close-packed 30.42063 24.66028 30.30742 0.165507 864.246 5221.82 0.7716 4.66205 0.07595 0.458894 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.093303 11.587529 63.347325 107.102727 61.254 95.5152 TBPS_with_dialcohol_dia_011_03-net_max-sym TBPS dialcohol 2 11 dia 3 max-symmetry 15.28870 12.72511 15.06388 0.24826 1755.44 7070.97 0.6285 2.53162 0.171875 0.692319 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.972912 17.120689 101.625837 167.176684 98.6529 150.056 TBPS_with_dialcohol_dia_011_03-net TBPS dialcohol 2 11 dia 3 close-packed 27.04816 20.54181 26.78600 0.24826 1115.4 4492.88 0.6675 2.68872 0.089275 0.359603 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.829164 15.176333 75.109757 121.026779 72.2806 105.85 TBPS_with_dialcohol_dia_011_04-net_max-sym TBPS dialcohol 2 11 dia 4 max-symmetry 14.58883 11.89878 13.83423 0.331013 2234.89 6751.65 0.507825 1.53415 0.17675 0.533967 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 5.131093 29.101207 134.316128 193.542974 129.185 164.442 TBPS_with_dialcohol_dia_011_04-net TBPS dialcohol 2 11 dia 4 close-packed 21.44122 17.36318 21.07583 0.331013 1370.93 4141.61 0.559525 1.69034 0.09935 0.300139 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.597278 18.998017 87.466606 135.057361 83.8693 116.059 TBPS_with_dialcohol_dia_011_05-net_max-sym TBPS dialcohol 2 11 dia 5 max-symmetry 12.79007 11.97311 12.79007 0.413766 2512.72 6072.8 0.401525 0.970415 0.137775 0.332978 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 9.478001 47.291242 157.108808 203.800313 147.631 156.509 TBPS_with_dialcohol_dia_011_05-net TBPS dialcohol 2 11 dia 5 close-packed 16.91305 12.79406 16.05127 0.413766 1621.56 3919.01 0.45865 1.10848 0.10945 0.264521 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.346517 23.071466 101.208772 150.420821 96.8623 127.349 TBPS_with_dialcohol_dia_011_06-net_max-sym TBPS dialcohol 2 11 dia 6 max-symmetry 12.79369 11.64613 12.79369 0.49652 2358.33 4749.72 0.313425 0.631244 0.1019 0.205229 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 10.232404 48.226058 156.100531 198.540867 145.868 150.315 TBPS_with_dialcohol_dia_011_06-net TBPS dialcohol 2 11 dia 6 close-packed 14.59660 10.98728 14.21911 0.49652 1856.84 3739.7 0.3576 0.720213 0.113125 0.227836 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 5.277187 28.345545 118.438001 164.218896 113.161 135.873 TBPS_with_dialcohol_dia_011_07-net_max-sym TBPS dialcohol 2 11 dia 7 max-symmetry 12.01994 11.56371 12.01994 0.579273 1850.09 3193.82 0.265425 0.458204 0.081875 0.141341 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.458419 33.246567 119.822986 157.205894 113.365 123.959 TBPS_with_dialcohol_dia_011_07-net TBPS dialcohol 2 11 dia 7 close-packed 12.78988 10.98728 12.78988 0.579273 1874 3235.09 0.2666 0.460232 0.081975 0.141514 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.948405 34.981753 122.000371 159.324862 115.052 124.343 TBPS_with_dialcohol_dia_011 TBPS dialcohol 2 11 dia 1 none 33.73985 28.79002 33.54151 0.0827533 592.788 7163.32 0.875725 10.5824 0.0626 0.756465 Oc1cc2C[C@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 1.501264 8.400897 51.193982 92.023416 49.6927 83.6225 TBPS_with_dialcohol_dia_012_02-net_max-sym TBPS dialcohol 2 12 dia 2 max-symmetry 18.20691 15.58931 17.96917 0.165397 1184.3 7160.32 0.750925 4.54013 0.123675 0.747746 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 2.124395 11.977514 71.475404 125.793768 69.351 113.816 TBPS_with_dialcohol_dia_012_02-net TBPS dialcohol 2 12 dia 2 close-packed 30.76963 24.76920 30.25737 0.165397 815.692 4931.72 0.7804 4.71834 0.0738 0.446199 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 2.029608 11.202920 61.989189 105.329648 59.9596 94.1267 TBPS_with_dialcohol_dia_012_03-net_max-sym TBPS dialcohol 2 12 dia 3 max-symmetry 16.44078 13.35687 16.44071 0.248096 1695.71 6834.9 0.63445 2.55728 0.154975 0.624658 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 3.079128 17.537736 100.950618 165.160581 97.8715 147.623 TBPS_with_dialcohol_dia_012_03-net TBPS dialcohol 2 12 dia 3 close-packed 28.24451 21.48441 28.04901 0.248096 1017.46 4101.07 0.682925 2.75267 0.083725 0.337471 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 2.654139 14.325967 71.835934 116.546735 69.1818 102.221 TBPS_with_dialcohol_dia_012_04-net_max-sym TBPS dialcohol 2 12 dia 4 max-symmetry 15.09717 12.55231 14.25499 0.330794 2092.72 6326.34 0.51925 1.56971 0.1507 0.45557 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 5.335797 29.117127 131.240890 190.478184 125.905 161.361 TBPS_with_dialcohol_dia_012_04-net TBPS dialcohol 2 12 dia 4 close-packed 23.09678 18.18417 23.09678 0.330794 1224.72 3702.37 0.585625 1.77036 0.093625 0.283031 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 3.307924 17.630545 82.084412 128.061610 78.7765 110.431 TBPS_with_dialcohol_dia_012_05-net_max-sym TBPS dialcohol 2 12 dia 5 max-symmetry 14.36427 12.62433 14.21540 0.413493 2097.82 5073.41 0.42765 1.03424 0.126125 0.305024 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 6.269505 34.203097 139.418887 190.458989 133.149 156.256 TBPS_with_dialcohol_dia_012_05-net TBPS dialcohol 2 12 dia 5 close-packed 18.60851 14.24613 17.37859 0.413493 1426.15 3449.02 0.4902 1.18551 0.10165 0.245833 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 3.997517 21.113613 93.096513 140.190332 89.099 119.077 TBPS_with_dialcohol_dia_012_06-net_max-sym TBPS dialcohol 2 12 dia 6 max-symmetry 13.44799 12.65460 13.10379 0.496191 1869.21 3767.11 0.368775 0.743211 0.105075 0.211763 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 7.036849 36.877614 139.221154 184.478675 132.184 147.601 TBPS_with_dialcohol_dia_012_06-net TBPS dialcohol 2 12 dia 6 close-packed 15.42711 11.14751 15.12614 0.496191 1633.65 3292.39 0.398275 0.802664 0.109425 0.22053 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 4.689011 25.089020 106.864985 153.482408 102.176 128.393 TBPS_with_dialcohol_dia_012_07-net TBPS dialcohol 2 12 dia 7 close-packed 13.24050 11.14751 13.07197 0.57889 1800.05 3109.49 0.3042 0.525489 0.098825 0.170715 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 6.149976 32.614979 121.127294 159.788215 114.977 127.173 TBPS_with_dialcohol_dia_012 TBPS dialcohol 2 12 dia 1 none 33.84392 28.75615 33.84392 0.0826985 592.395 7163.3 0.875775 10.59 0.0632 0.764221 Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O 1.495824 8.451759 51.129317 92.007832 49.6335 83.5561 TBPS_with_dialcohol_dia_013_02-net_max-sym TBPS dialcohol 2 13 dia 2 max-symmetry 17.22442 12.89220 15.63757 0.214258 1570.79 7331.32 0.663425 3.09638 0.1418 0.661819 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.483242 13.901205 79.583173 136.054199 77.0999 122.153 TBPS_with_dialcohol_dia_013_02-net TBPS dialcohol 2 13 dia 2 close-packed 25.50249 17.87641 22.74903 0.214258 1241.23 5793.16 0.688225 3.21213 0.102025 0.476178 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.074916 16.097494 76.297715 122.548434 73.2228 106.451 TBPS_with_dialcohol_dia_013_03-net TBPS dialcohol 2 13 dia 3 close-packed 19.45924 12.96841 19.37067 0.321387 1697.07 5280.45 0.547375 1.70316 0.12315 0.383183 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.774511 23.991677 99.823842 149.759038 95.0493 125.767 TBPS_with_dialcohol_dia_013_04-net TBPS dialcohol 2 13 dia 4 close-packed 14.89697 10.80384 13.03809 0.428516 2151.14 5019.97 0.406125 0.947747 0.127225 0.296897 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 6.713419 33.629043 128.573159 177.942422 121.86 144.313 TBPS_with_dialcohol_dia_013 TBPS dialcohol 2 13 dia 1 none 30.84757 22.11447 30.59198 0.107129 787.656 7352.41 0.830375 7.75117 0.0754 0.703824 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.662067 9.214097 54.113235 95.918164 52.4512 86.7041 TBPS_with_dialcohol_dia_014_02-net TBPS dialcohol 2 14 dia 2 close-packed 17.84509 13.05775 17.81582 0.414775 1716.26 4137.81 0.550475 1.32717 0.139275 0.335785 Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br 4.355750 23.534794 114.612576 172.275511 110.257 148.741 TBPS_with_dialcohol_dia_014 TBPS dialcohol 2 14 dia 1 none 23.62479 18.33241 23.40285 0.207387 1071.08 5164.62 0.754075 3.63607 0.1011 0.487493 Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br 2.276298 12.567507 70.796211 119.723960 68.5199 107.156 TBPS_with_dialcohol_dia_015 TBPS dialcohol 2 15 dia 1 none 23.10960 18.59243 21.70493 0.183632 1180.75 6430.01 0.735325 4.00434 0.11295 0.615089 Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 2.316719 12.749901 71.342335 120.960028 69.0256 108.21 TBPS_with_dialcohol_dia_016_02-net_max-sym TBPS dialcohol 2 16 dia 2 max-symmetry 17.55884 13.75481 16.68564 0.211591 1440.68 6808.82 0.69045 3.26314 0.1391 0.657402 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 2.498391 14.061311 82.491198 141.245011 79.9928 127.184 TBPS_with_dialcohol_dia_016_02-net TBPS dialcohol 2 16 dia 2 close-packed 26.03514 20.09599 25.83275 0.211591 1109.21 5242.23 0.715 3.37917 0.0957 0.452289 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 2.989620 15.953600 77.994708 125.378987 75.0051 109.425 TBPS_with_dialcohol_dia_016_03-net_max-sym TBPS dialcohol 2 16 dia 3 max-symmetry 14.48082 10.13969 14.48074 0.317386 2074.02 6534.7 0.535625 1.68761 0.173325 0.546102 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 3.839434 21.874107 120.770223 184.689114 116.931 162.815 TBPS_with_dialcohol_dia_016_03-net TBPS dialcohol 2 16 dia 3 close-packed 21.42668 15.69156 21.42668 0.317386 1470.41 4632.88 0.587875 1.85224 0.11475 0.361547 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 4.539057 23.553861 100.705348 151.177983 96.1663 127.624 TBPS_with_dialcohol_dia_016_04-net TBPS dialcohol 2 16 dia 4 close-packed 16.90618 14.29323 16.71894 0.423181 1805.86 4267.34 0.462925 1.09392 0.1274 0.301053 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 6.123712 31.862733 126.365534 177.388725 120.242 145.526 TBPS_with_dialcohol_dia_016_05-net TBPS dialcohol 2 16 dia 5 close-packed 15.22311 14.28866 15.22311 0.528976 1974.04 3731.81 0.346075 0.654235 0.1113 0.210406 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 8.400048 42.922871 148.768679 190.714307 140.369 147.791 TBPS_with_dialcohol_dia_016 TBPS dialcohol 2 16 dia 1 none 29.79224 25.05613 29.68690 0.105795 740.826 7002.45 0.84245 7.96302 0.07445 0.703718 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O 1.663218 9.308722 55.465238 98.511242 53.802 89.2025 TBPS_with_dialcohol_dia_017_02-net_max-sym TBPS dialcohol 2 17 dia 2 max-symmetry 18.28167 13.37166 17.84281 0.203271 1440.2 7085.13 0.693475 3.41158 0.13765 0.677175 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 2.524761 14.207123 83.213585 142.546569 80.6888 128.339 TBPS_with_dialcohol_dia_017_02-net TBPS dialcohol 2 17 dia 2 close-packed 26.64728 19.66478 26.64728 0.203271 1153.31 5673.76 0.714525 3.51514 0.0961 0.472768 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 3.151922 16.348968 78.002724 125.569758 74.8508 109.221 TBPS_with_dialcohol_dia_017_03-net_max-sym TBPS dialcohol 2 17 dia 3 max-symmetry 14.54245 10.19012 14.28270 0.304906 2113.07 6930.23 0.542075 1.77784 0.1749 0.573619 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 3.899334 22.246356 123.728385 188.511935 119.829 166.266 TBPS_with_dialcohol_dia_017_03-net TBPS dialcohol 2 17 dia 3 close-packed 21.67403 15.86643 21.67403 0.304906 1536 5037.6 0.5871 1.92551 0.116575 0.38233 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 4.823753 24.221486 100.331133 150.659570 95.5074 126.438 TBPS_with_dialcohol_dia_017_04-net_max-sym TBPS dialcohol 2 17 dia 4 max-symmetry 11.85760 10.16910 11.85760 0.406542 2480.4 6101.22 0.412275 1.0141 0.145175 0.357097 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 6.804816 38.186658 157.307436 208.397270 150.503 170.211 TBPS_with_dialcohol_dia_017 TBPS dialcohol 2 17 dia 1 none 29.29327 24.61925 28.73159 0.101635 744.941 7329.54 0.84305 8.29484 0.0748 0.735964 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2)O 1.677186 9.315474 55.563084 98.856838 53.8859 89.5414 TBPS_with_dialcohol_dia_018_02-net TBPS dialcohol 2 18 dia 2 close-packed 22.39090 17.76940 22.39090 0.296716 1270.47 4281.78 0.6294 2.12122 0.11315 0.381342 O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1O)O)O)O 3.463345 18.399527 87.361397 136.572308 83.8981 118.173 TBPS_with_dialcohol_dia_018 TBPS dialcohol 2 18 dia 1 none 25.21275 20.52196 24.77169 0.148358 1023.77 6900.67 0.78085 5.26329 0.100525 0.677585 O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1O)O)O)O 2.084565 11.564692 66.372366 114.027147 64.2878 102.462 TBPS_with_dialcohol_dia_019_02-net_max-sym TBPS dialcohol 2 19 dia 2 max-symmetry 20.12416 15.50076 19.71830 0.139941 1030.92 7366.81 0.781525 5.58466 0.10955 0.782828 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 1.879820 10.686523 63.653948 113.026931 61.7741 102.34 TBPS_with_dialcohol_dia_019_02-net TBPS dialcohol 2 19 dia 2 close-packed 34.01625 26.99233 33.93913 0.139941 775.711 5543.12 0.80185 5.7299 0.0679 0.485204 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 2.256781 12.202628 62.529266 104.344127 60.2725 92.1415 TBPS_with_dialcohol_dia_019_03-net_max-sym TBPS dialcohol 2 19 dia 3 max-symmetry 17.12806 15.20178 17.12806 0.209912 1547.97 7374.38 0.6752 3.21659 0.1558 0.742216 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 2.483434 14.291394 85.230687 145.697586 82.7473 131.406 TBPS_with_dialcohol_dia_019_03-net TBPS dialcohol 2 19 dia 3 close-packed 28.93370 22.68497 28.18006 0.209912 1033.9 4925.4 0.713225 3.39773 0.083275 0.396714 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 3.377546 17.534910 77.155489 121.053093 73.7779 103.518 TBPS_with_dialcohol_dia_019_04-net_max-sym TBPS dialcohol 2 19 dia 4 max-symmetry 17.05068 13.94747 15.79058 0.279883 2043.04 7299.65 0.5678 2.02871 0.162175 0.57944 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 3.744108 21.745940 113.776040 174.553333 110.032 152.807 TBPS_with_dialcohol_dia_019_04-net TBPS dialcohol 2 19 dia 4 close-packed 22.75159 18.33220 22.31987 0.279883 1289.1 4605.85 0.6219 2.222 0.097275 0.347557 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 4.533036 22.913308 91.752265 137.786462 87.2192 114.873 TBPS_with_dialcohol_dia_019_05-net_max-sym TBPS dialcohol 2 19 dia 5 max-symmetry 15.34258 14.42874 15.33651 0.349853 2238.01 6396.98 0.470825 1.34578 0.12765 0.364867 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 6.548341 34.357627 135.147965 187.309728 128.6 152.952 TBPS_with_dialcohol_dia_019_05-net TBPS dialcohol 2 19 dia 5 close-packed 19.47852 13.76465 19.47852 0.349853 1545.72 4418.19 0.533825 1.52585 0.1104 0.315561 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 5.864326 28.495547 107.142949 155.384283 101.279 126.889 TBPS_with_dialcohol_dia_019_06-net_max-sym TBPS dialcohol 2 19 dia 6 max-symmetry 15.21414 13.95929 15.13208 0.419824 2080.36 4955.32 0.4093 0.974933 0.1093 0.260347 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 7.756536 38.952767 138.042041 185.062800 130.286 146.11 TBPS_with_dialcohol_dia_019_06-net TBPS dialcohol 2 19 dia 6 close-packed 17.73254 13.76464 17.61812 0.419824 1799.9 4287.28 0.445575 1.06134 0.117975 0.281011 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 7.166730 34.654257 125.360881 174.030876 118.194 139.377 TBPS_with_dialcohol_dia_019_07-net TBPS dialcohol 2 19 dia 7 close-packed 15.36958 13.76464 15.36313 0.489794 1881.38 3841.17 0.364675 0.744547 0.1013 0.206821 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 9.386809 43.279702 138.135025 180.314729 128.748 137.035 TBPS_with_dialcohol_dia_019 TBPS dialcohol 2 19 dia 1 none 37.54699 30.37944 37.54699 0.0699706 514.607 7354.61 0.89095 12.7332 0.05395 0.771038 CC1(C)CC2(CC(C)(C)c3c(O2)cc(c(c3)O)O)Oc2c1cc(O)c(c2)O 1.395143 7.876630 47.714951 86.481279 46.3198 78.6046 TBPS_with_dialcohol_dia_020_02-net_max-sym TBPS dialcohol 2 20 dia 2 max-symmetry 14.80640 9.60808 14.38498 0.337009 2216.59 6577.25 0.491625 1.45879 0.14795 0.439009 Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 5.227971 28.552413 136.341291 194.905399 131.113 166.353 TBPS_with_dialcohol_dia_020_02-net TBPS dialcohol 2 20 dia 2 close-packed 18.35199 11.87058 18.13660 0.337009 1751.57 5197.41 0.53265 1.58052 0.124225 0.36861 Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 5.779767 28.342716 113.495248 164.852237 107.715 136.51 TBPS_with_dialcohol_dia_020_03-net TBPS dialcohol 2 20 dia 3 close-packed 14.39336 8.51482 14.03172 0.505514 2183.28 4318.93 0.332525 0.657796 0.10745 0.212556 Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 10.229333 48.234726 153.914341 194.653421 143.685 146.419 TBPS_with_dialcohol_dia_020 TBPS dialcohol 2 20 dia 1 none 22.57004 17.61613 22.57004 0.168505 1188.44 7052.89 0.740425 4.39409 0.105575 0.62654 Oc1cc2ccccc2c(c1O)c1c(O)c(O)cc2c1cccc2 2.575087 13.973285 75.424535 124.768636 72.8494 110.795 TBPS_with_dialcohol_dia_021_02-net_max-sym TBPS dialcohol 2 21 dia 2 max-symmetry 16.68793 13.06903 16.68793 0.233441 1565 6704.07 0.66285 2.83948 0.152825 0.654663 Oc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)O)O 2.786470 15.700695 90.041865 151.277065 87.2554 135.576 TBPS_with_dialcohol_dia_021_02-net TBPS dialcohol 2 21 dia 2 close-packed 25.27049 19.98294 25.27049 0.233441 1090.42 4671.07 0.7069 3.02818 0.097375 0.417129 Oc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)O)O 3.883657 18.245669 80.331732 126.251802 76.4481 108.006 TBPS_with_dialcohol_dia_021 TBPS dialcohol 2 21 dia 1 none 28.73011 24.33647 28.63004 0.11672 812.698 6962.78 0.82775 7.09173 0.084175 0.721168 Oc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)O)O 1.792441 10.002209 58.554446 102.831238 56.762 92.829 TBPS_with_dialcohol_dia_022_02-net_max-sym TBPS dialcohol 2 22 dia 2 max-symmetry 20.55651 16.72752 19.86332 0.16543 1215.98 7350.38 0.7509 4.53907 0.1197 0.723568 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 2.164060 12.180066 71.212157 124.618659 69.0481 112.439 TBPS_with_dialcohol_dia_022_02-net TBPS dialcohol 2 22 dia 2 close-packed 30.92216 25.59548 29.94394 0.16543 880.653 5323.41 0.776825 4.69579 0.079175 0.478601 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 2.564924 13.744081 68.490790 112.828627 65.9259 99.0845 TBPS_with_dialcohol_dia_022_03-net_max-sym TBPS dialcohol 2 22 dia 3 max-symmetry 18.27338 13.71448 16.85775 0.248145 1727.52 6961.71 0.632275 2.548 0.137725 0.555018 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 3.204847 18.003952 97.107355 158.066831 93.9025 140.063 TBPS_with_dialcohol_dia_022_03-net TBPS dialcohol 2 22 dia 3 close-packed 27.81989 20.81178 26.94632 0.248145 1146.08 4618.6 0.6771 2.72864 0.095525 0.384956 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 3.791574 19.745826 85.845711 132.430678 82.0541 112.685 TBPS_with_dialcohol_dia_022_04-net_max-sym TBPS dialcohol 2 22 dia 4 max-symmetry 16.00564 13.76293 16.00564 0.33086 1832.19 5537.64 0.544075 1.64442 0.13885 0.419663 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 4.571992 24.301740 117.303499 176.498332 112.732 152.197 TBPS_with_dialcohol_dia_022_04-net TBPS dialcohol 2 22 dia 4 close-packed 22.46078 17.20626 22.33287 0.33086 1406.18 4250.08 0.576575 1.74265 0.105925 0.32015 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 5.093937 26.196407 104.041344 152.274734 98.9474 126.078 TBPS_with_dialcohol_dia_022_05-net TBPS dialcohol 2 22 dia 5 close-packed 16.71232 12.87762 16.71232 0.413576 1663.41 4022.01 0.47975 1.16001 0.118975 0.287674 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 6.470936 32.928831 123.254231 172.569065 116.783 139.64 TBPS_with_dialcohol_dia_022_06-net TBPS dialcohol 2 22 dia 6 close-packed 13.74279 10.68255 13.16239 0.496291 1903.45 3835.34 0.3832 0.772128 0.1225 0.246831 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 8.214418 41.358943 145.623728 190.594757 137.409 149.236 TBPS_with_dialcohol_dia_022 TBPS dialcohol 2 22 dia 1 none 34.56666 29.24402 34.20302 0.0827151 608.378 7355.11 0.8753 10.5821 0.062925 0.760744 Oc1nc2ccc(cc2nc1O)Oc1ccc2c(c1)nc(c(n2)O)O 1.512296 8.498389 50.872543 91.274299 49.3602 82.7759 TBPS_with_dialcohol_dia_023_02-net TBPS dialcohol 2 23 dia 2 close-packed 23.61985 16.65266 23.61985 0.225626 1510.38 6694.19 0.661275 2.93084 0.118425 0.524873 O=C(O[C@H]([C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.058138 16.622540 82.931936 133.452915 79.8738 116.83 TBPS_with_dialcohol_dia_023 TBPS dialcohol 2 23 dia 1 none 27.74929 22.29279 27.11411 0.112813 870.27 7714.27 0.820625 7.2742 0.0875 0.77562 O=C(O[C@H]([C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.650255 9.215928 55.069783 98.441590 53.4195 89.2257 TBPS_with_dialcohol_dia_024_02-net_max-sym TBPS dialcohol 2 24 dia 2 max-symmetry 31.61014 26.42690 30.55761 0.0678163 504.617 7440.94 0.8982 13.2446 0.05305 0.78226 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.283409 7.636604 46.263899 84.692073 44.9805 77.0555 TBPS_with_dialcohol_dia_024_02-net TBPS dialcohol 2 24 dia 2 close-packed 56.31920 46.38999 55.89883 0.0678163 361.695 5333.46 0.9095 13.4112 0.034925 0.514994 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.256763 7.458030 43.832082 79.217836 42.5753 71.7598 TBPS_with_dialcohol_dia_024_03-net_max-sym TBPS dialcohol 2 24 dia 3 max-symmetry 26.91626 24.41618 26.71576 0.101724 757.79 7449.44 0.84765 8.3328 0.07815 0.768252 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.482120 8.849236 53.355086 96.909765 51.873 88.0605 TBPS_with_dialcohol_dia_024_03-net TBPS dialcohol 2 24 dia 3 close-packed 53.38526 42.91848 53.38526 0.101724 470.094 4621.25 0.8704 8.55645 0.041475 0.407719 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.458414 8.530499 48.321590 85.031661 46.8632 76.5012 TBPS_with_dialcohol_dia_024_04-net_max-sym* TBPS dialcohol 2 24 dia 4 max-symmetry 27.39038 22.02077 26.95471 0.135633 1009.36 7441.88 0.79805 5.88391 0.10415 0.767883 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.722802 10.132064 61.680010 110.287809 59.9572 100.156 TBPS_with_dialcohol_dia_024_04-net TBPS dialcohol 2 24 dia 4 close-packed 48.23465 38.42549 47.49371 0.135633 577.518 4257.96 0.83075 6.125 0.049675 0.366247 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.638646 9.634446 52.800483 90.856309 51.1618 81.2219 TBPS_with_dialcohol_dia_024_05-net_max-sym* TBPS dialcohol 2 24 dia 5 max-symmetry 24.33966 22.81724 23.80322 0.169541 1261.51 7440.75 0.748175 4.41295 0.129575 0.76427 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.009803 11.953612 72.517109 125.793023 70.5073 113.839 TBPS_with_dialcohol_dia_024_05-net TBPS dialcohol 2 24 dia 5 close-packed 43.06439 34.10788 43.06439 0.169541 685.233 4041.7 0.789325 4.65566 0.055975 0.330157 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.834731 10.778620 57.335669 96.600361 55.5009 85.8217 TBPS_with_dialcohol_dia_024_06-net_max-sym* TBPS dialcohol 2 24 dia 6 max-symmetry 24.69556 22.34873 23.04180 0.203449 1506.03 7402.49 0.6979 3.43034 0.1407 0.691574 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.586388 15.298879 85.221355 140.599162 82.635 125.3 TBPS_with_dialcohol_dia_024_06-net TBPS dialcohol 2 24 dia 6 close-packed 37.86435 30.39435 37.81017 0.203449 792.816 3896.88 0.749125 3.68213 0.06305 0.309906 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.061131 11.884867 61.956167 102.517334 59.895 90.6325 TBPS_with_dialcohol_dia_024_07-net_max-sym* TBPS dialcohol 2 24 dia 7 max-symmetry 22.93388 22.33128 22.91884 0.237357 1697.75 7152.72 0.6474 2.72754 0.136775 0.576241 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.457922 19.741684 96.279889 149.673226 92.822 129.932 TBPS_with_dialcohol_dia_024_07-net TBPS dialcohol 2 24 dia 7 close-packed 33.24277 27.86676 32.97203 0.237357 900.177 3792.5 0.70935 2.98853 0.07015 0.295546 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.278215 13.033771 66.490523 108.329822 64.2123 95.2961 TBPS_with_dialcohol_dia_024_08-net_max-sym* TBPS dialcohol 2 24 dia 8 max-symmetry 23.43528 22.02077 23.30031 0.271265 1796.32 6622 0.603275 2.22393 0.12125 0.446979 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 4.222463 24.112466 105.580454 157.814362 101.358 133.702 TBPS_with_dialcohol_dia_024_08-net* TBPS dialcohol 2 24 dia 8 close-packed 29.86863 25.35891 29.47958 0.271265 1008.42 3717.45 0.6692 2.46696 0.07465 0.275192 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.481780 14.281907 70.424356 114.898206 67.9426 100.616 TBPS_with_dialcohol_dia_024_09-net_max-sym* TBPS dialcohol 2 24 dia 9 max-symmetry 22.70361 22.18662 22.70361 0.305173 1771.79 5805.83 0.567825 1.86066 0.1098 0.359795 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 4.949751 25.302791 104.859524 155.307051 99.9098 130.004 TBPS_with_dialcohol_dia_024_09-net* TBPS dialcohol 2 24 dia 9 close-packed 28.29577 21.88817 28.25448 0.305173 1116.25 3657.76 0.63245 2.07243 0.083925 0.275008 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.551519 15.235796 76.385217 119.698744 73.8337 104.463 TBPS_with_dialcohol_dia_024_10-net_max-sym* TBPS dialcohol 2 24 dia 10 max-symmetry 22.92833 22.10400 22.51320 0.339082 1690.64 4985.95 0.536725 1.58288 0.098075 0.289237 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 4.597979 24.099850 101.581612 150.489724 96.9836 126.39 TBPS_with_dialcohol_dia_024_10-net* TBPS dialcohol 2 24 dia 10 close-packed 26.57518 20.21346 25.37442 0.339082 1224.45 3611.07 0.59335 1.74987 0.091375 0.269478 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 2.972136 16.380721 80.239913 126.537001 77.2678 110.156 TBPS_with_dialcohol_dia_024_11-net_max-sym* TBPS dialcohol 2 24 dia 11 max-symmetry 22.37541 22.21081 22.35139 0.37299 1533.37 4111.04 0.517025 1.38616 0.093725 0.25128 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 4.056362 21.551013 95.385805 142.153975 91.3294 120.603 TBPS_with_dialcohol_dia_024_11-net* TBPS dialcohol 2 24 dia 11 close-packed 25.17691 20.21346 25.01039 0.37299 1331.84 3570.72 0.552675 1.48174 0.0982 0.263278 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.144793 17.429681 85.436829 133.535596 82.292 116.106 TBPS_with_dialcohol_dia_024_12-net_max-sym* TBPS dialcohol 2 24 dia 12 max-symmetry 22.66384 22.02077 22.53690 0.406898 1417.54 3483.77 0.50255 1.23508 0.089925 0.221001 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.590047 19.967490 92.235349 137.269989 88.6453 117.302 TBPS_with_dialcohol_dia_024_12-net* TBPS dialcohol 2 24 dia 12 close-packed 24.93499 20.21346 24.87116 0.406898 1397.48 3434.46 0.513725 1.26254 0.095275 0.23415 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 3.486234 19.592372 90.558543 137.462912 87.0723 117.871 TBPS_with_dialcohol_dia_024 TBPS dialcohol 2 24 dia 1 none 58.53922 50.45201 57.63303 0.0339082 251.662 7421.87 0.949 27.9874 0.0264 0.778574 Oc1ccc(cc1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c(c1)O)O 1.093927 6.407161 39.332117 73.063625 38.2382 66.6565 TBPS_with_dialcohol_dia_025_02-net_max-sym TBPS dialcohol 2 25 dia 2 max-symmetry 20.69648 15.26657 20.36253 0.164127 1254.22 7641.75 0.7429 4.52638 0.12645 0.770442 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 2.136228 12.087704 69.703737 121.675440 67.5675 109.588 TBPS_with_dialcohol_dia_025_02-net TBPS dialcohol 2 25 dia 2 close-packed 30.74584 25.20230 29.62601 0.164127 869.941 5300.43 0.775475 4.72486 0.08055 0.49078 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 2.388347 12.875910 64.596392 107.023918 62.208 94.148 TBPS_with_dialcohol_dia_025_03-net_max-sym TBPS dialcohol 2 25 dia 3 max-symmetry 16.62945 12.13166 15.92174 0.24619 1868.08 7587.94 0.61205 2.48609 0.173 0.70271 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 2.913438 16.585151 95.628174 158.492011 92.7147 141.907 TBPS_with_dialcohol_dia_025 TBPS dialcohol 2 25 dia 1 none 33.67126 27.61955 33.57372 0.0820633 643.755 7844.62 0.869325 10.5933 0.066125 0.80578 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O 1.513567 8.452358 50.249921 90.097495 48.7364 81.6451 TBPS_with_dialcohol_dia_026_02-net_max-sym TBPS dialcohol 2 26 dia 2 max-symmetry 20.14029 15.92043 20.14029 0.15531 1203.25 7747.42 0.752025 4.8421 0.11915 0.767177 O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.084521 11.717886 67.886915 119.047436 65.8024 107.33 TBPS_with_dialcohol_dia_026_02-net TBPS dialcohol 2 26 dia 2 close-packed 30.99497 25.37958 30.80266 0.15531 870.822 5607 0.779475 5.01885 0.07955 0.512203 O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.236829 12.237014 63.644348 106.405947 61.4075 94.1689 TBPS_with_dialcohol_dia_026 TBPS dialcohol 2 26 dia 1 none 34.29172 29.36485 34.29172 0.0776548 618.673 7966.96 0.875325 11.272 0.063825 0.821907 O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.488624 8.293438 49.438024 89.032612 47.9494 80.7392 TBPS_with_dialcohol_dia_027_02-net_max-sym TBPS dialcohol 2 27 dia 2 max-symmetry 23.11359 19.52693 23.11359 0.0953646 802.356 8413.56 0.837775 8.78497 0.08185 0.858285 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 1.531622 8.743627 53.002627 96.234161 51.471 87.4905 TBPS_with_dialcohol_dia_027_02-net TBPS dialcohol 2 27 dia 2 close-packed 42.18118 35.57630 40.43464 0.0953646 521.783 5471.45 0.865775 9.07858 0.0482 0.505429 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 1.600144 8.957608 50.528475 88.888219 48.9283 79.9306 TBPS_with_dialcohol_dia_027_03-net_max-sym TBPS dialcohol 2 27 dia 3 max-symmetry 20.34348 15.54596 19.86032 0.143047 1204.03 8417.01 0.75625 5.28673 0.12505 0.874189 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 1.850125 10.668922 64.762651 116.482003 62.9125 105.813 TBPS_with_dialcohol_dia_027_03-net TBPS dialcohol 2 27 dia 3 close-packed 39.65540 32.25998 39.65540 0.143047 642.35 4490.48 0.8163 5.70652 0.056525 0.39515 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 2.225023 11.832594 58.031360 97.499883 55.8063 85.6673 TBPS_with_dialcohol_dia_027_04-net_max-sym TBPS dialcohol 2 27 dia 4 max-symmetry 18.44968 15.58868 18.14855 0.190729 1605.05 8415.34 0.675025 3.53918 0.162 0.849372 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 2.299166 13.512971 82.067426 141.502936 79.7683 127.99 TBPS_with_dialcohol_dia_027_04-net TBPS dialcohol 2 27 dia 4 close-packed 36.20398 29.91921 36.20398 0.190729 762.289 3996.71 0.7639 4.00515 0.065075 0.34119 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 3.022273 14.965166 65.464291 105.684990 62.442 90.7198 TBPS_with_dialcohol_dia_027_05-net_max-sym TBPS dialcohol 2 27 dia 5 max-symmetry 17.37590 14.66802 17.34890 0.238412 2004.05 8405.84 0.596625 2.5025 0.166425 0.698058 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 3.350638 19.657044 101.582840 158.120064 98.2322 138.463 TBPS_with_dialcohol_dia_027_05-net TBPS dialcohol 2 27 dia 5 close-packed 32.61364 26.72081 32.61364 0.238412 881.606 3697.83 0.7119 2.98601 0.07305 0.306403 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 3.908882 18.220861 72.967935 114.092786 69.0591 95.8719 TBPS_with_dialcohol_dia_027_06-net_max-sym TBPS dialcohol 2 27 dia 6 max-symmetry 16.17133 14.86796 16.03805 0.286094 2349.3 8211.64 0.51475 1.79923 0.1321 0.461737 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 4.840529 27.139844 119.141204 173.223503 114.301 146.084 TBPS_with_dialcohol_dia_027_06-net TBPS dialcohol 2 27 dia 6 close-packed 28.65279 23.58718 28.12694 0.286094 1003.49 3507.56 0.659675 2.3058 0.08015 0.280153 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 4.812883 21.528334 80.549220 122.397242 75.7363 100.869 TBPS_with_dialcohol_dia_027_07-net_max-sym TBPS dialcohol 2 27 dia 7 max-symmetry 16.18358 14.38206 16.18358 0.333776 2138.17 6406.01 0.453675 1.35922 0.120025 0.359597 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 5.363732 28.732352 115.286269 163.681428 109.923 134.949 TBPS_with_dialcohol_dia_027_07-net TBPS dialcohol 2 27 dia 7 close-packed 24.57830 20.18036 24.29540 0.333776 1123.44 3365.85 0.608725 1.82375 0.087525 0.262227 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 5.668935 24.744494 88.118223 130.850660 82.4493 106.106 TBPS_with_dialcohol_dia_027_08-net_max-sym TBPS dialcohol 2 27 dia 8 max-symmetry 15.22053 14.67770 15.17379 0.381458 1876.71 4919.82 0.4171 1.09343 0.1108 0.290464 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 5.239990 28.279200 113.685117 160.356122 108.445 132.077 TBPS_with_dialcohol_dia_027_08-net TBPS dialcohol 2 27 dia 8 close-packed 21.09205 16.77006 20.98849 0.381458 1244.25 3261.83 0.55845 1.46399 0.095925 0.251469 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 6.618840 28.102723 95.857148 139.423186 89.2383 111.32 TBPS_with_dialcohol_dia_027_09-net_max-sym TBPS dialcohol 2 27 dia 9 max-symmetry 15.30539 14.27213 15.28878 0.429141 1723.99 4017.3 0.39565 0.921958 0.104475 0.243452 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 5.479478 28.546639 108.122322 151.820169 102.643 123.274 TBPS_with_dialcohol_dia_027_09-net TBPS dialcohol 2 27 dia 9 close-packed 20.27955 14.10774 20.08819 0.429141 1365.57 3182.09 0.508525 1.18498 0.10265 0.239199 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 7.532555 31.363625 103.876505 148.667542 96.3439 117.304 TBPS_with_dialcohol_dia_027_10-net_max-sym TBPS dialcohol 2 27 dia 10 max-symmetry 14.90643 14.32247 14.90643 0.476823 1636.89 3432.91 0.380525 0.798042 0.1017 0.213287 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 6.510687 31.554033 108.751498 149.030840 102.241 117.477 TBPS_with_dialcohol_dia_027_10-net TBPS dialcohol 2 27 dia 10 close-packed 19.32097 13.37074 18.62060 0.476823 1485.32 3115.04 0.459025 0.962674 0.11035 0.231428 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 8.539108 34.823819 113.194096 158.395015 104.655 123.571 TBPS_with_dialcohol_dia_027_11-net_max-sym TBPS dialcohol 2 27 dia 11 max-symmetry 14.81423 14.32180 14.75123 0.524505 1575.42 3003.62 0.367825 0.70128 0.09915 0.189035 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 8.233344 36.689781 115.264475 154.206061 107.031 117.516 TBPS_with_dialcohol_dia_027_11-net TBPS dialcohol 2 27 dia 11 close-packed 17.06294 13.37074 17.03960 0.524505 1604.47 3059.02 0.40605 0.774158 0.10925 0.208291 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 9.672785 39.718401 123.645090 166.368625 113.972 126.65 TBPS_with_dialcohol_dia_027_12-net_max-sym TBPS dialcohol 2 27 dia 12 max-symmetry 14.86753 14.25765 14.74512 0.572188 1532.73 2678.72 0.3575 0.624795 0.097175 0.169831 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 10.639997 42.979842 123.661743 161.856734 113.022 118.877 TBPS_with_dialcohol_dia_027_12-net TBPS dialcohol 2 27 dia 12 close-packed 16.31840 13.37072 16.04225 0.572188 1572.71 2748.58 0.3631 0.634582 0.097575 0.17053 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 11.040688 43.942775 126.449976 165.287188 115.409 121.344 TBPS_with_dialcohol_dia_027 TBPS dialcohol 2 27 dia 1 none 44.57696 37.29961 44.52899 0.0476823 401.502 8420.36 0.9183 19.2587 0.0417 0.874538 O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O 1.211941 6.936516 42.605597 78.602747 41.3937 71.6662 TBPS_with_dialcohol_dia_028_02-net_max-sym TBPS dialcohol 2 28 dia 2 max-symmetry 19.29856 15.78471 19.29856 0.153116 1127.83 7365.87 0.76775 5.01416 0.112275 0.733266 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 1.946900 11.036125 66.130243 117.364156 64.1833 106.328 TBPS_with_dialcohol_dia_028_02-net TBPS dialcohol 2 28 dia 2 close-packed 33.30182 26.15814 33.05277 0.153116 773.962 5054.74 0.79975 5.22316 0.071825 0.469088 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 2.158142 11.845483 63.057553 106.118403 60.8994 94.2729 TBPS_with_dialcohol_dia_028_03-net_max-sym TBPS dialcohol 2 28 dia 3 max-symmetry 16.99812 13.12619 16.99810 0.229674 1691.37 7364.22 0.653275 2.84435 0.168275 0.732668 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 2.638905 15.153355 90.627191 154.159848 87.9883 139.006 TBPS_with_dialcohol_dia_028_03-net TBPS dialcohol 2 28 dia 3 close-packed 28.54866 22.43533 27.33641 0.229674 977.681 4256.81 0.7178 3.12529 0.0841 0.366171 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 3.107071 16.404634 76.283222 121.375185 73.1762 104.971 TBPS_with_dialcohol_dia_028_04-net_max-sym TBPS dialcohol 2 28 dia 4 max-symmetry 15.31817 11.66845 15.31815 0.306233 2172.1 7092.99 0.53825 1.75765 0.1677 0.547623 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 4.181667 23.949642 120.538162 181.449512 116.356 157.5 TBPS_with_dialcohol_dia_028_04-net TBPS dialcohol 2 28 dia 4 close-packed 23.35293 17.97184 23.07455 0.306233 1178.9 3849.7 0.63585 2.07636 0.09675 0.315936 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 4.032055 20.884161 89.218170 136.277618 85.1861 115.393 TBPS_with_dialcohol_dia_028_05-net_max-sym TBPS dialcohol 2 28 dia 5 max-symmetry 13.43550 11.77415 13.17697 0.382791 2440.56 6375.7 0.43155 1.12738 0.145425 0.379907 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 6.651520 35.537295 140.536388 192.573190 133.885 157.036 TBPS_with_dialcohol_dia_028_05-net TBPS dialcohol 2 28 dia 5 close-packed 18.80743 13.91847 18.76766 0.382791 1378.66 3601.61 0.5522 1.44256 0.10675 0.278873 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 4.972045 25.460222 102.701825 151.888838 97.7298 126.429 TBPS_with_dialcohol_dia_028_06-net_max-sym TBPS dialcohol 2 28 dia 6 max-symmetry 13.21527 11.49724 12.61335 0.459349 2342.91 5100.51 0.34995 0.761839 0.111825 0.243442 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 8.679090 41.997760 145.687311 191.170794 137.008 149.173 TBPS_with_dialcohol_dia_028_06-net TBPS dialcohol 2 28 dia 6 close-packed 16.49894 12.47926 15.94803 0.459349 1565.27 3407.57 0.47235 1.0283 0.116325 0.253239 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 5.971588 30.350207 118.111078 168.267217 112.139 137.917 TBPS_with_dialcohol_dia_028_07-net_max-sym TBPS dialcohol 2 28 dia 7 max-symmetry 12.43188 11.55535 12.43188 0.535907 1972.36 3680.42 0.297225 0.554621 0.0965 0.180069 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 8.592533 38.335795 129.574889 170.804447 120.982 132.469 TBPS_with_dialcohol_dia_028_07-net TBPS dialcohol 2 28 dia 7 close-packed 14.66734 11.43532 14.26178 0.535907 1686.77 3147.5 0.39375 0.734736 0.110575 0.206332 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 7.492670 37.295468 133.079851 178.163602 125.587 140.868 TBPS_with_dialcohol_dia_028_08-net_max-sym TBPS dialcohol 2 28 dia 8 max-symmetry 12.34724 11.51264 12.33772 0.612465 1663.87 2716.68 0.2716 0.443454 0.091175 0.148866 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 9.270777 40.219791 122.416671 156.376834 113.146 116.157 TBPS_with_dialcohol_dia_028 TBPS dialcohol 2 28 dia 1 none 35.22201 30.06462 34.85765 0.0765581 563.588 7361.57 0.883275 11.5373 0.058075 0.758574 OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O 1.419345 8.007427 48.766674 88.346846 47.3473 80.3394 TBPS_with_dialcohol_dia_029_02-net_max-sym TBPS dialcohol 2 29 dia 2 max-symmetry 21.32043 17.57331 21.13831 0.135042 1017.56 7535.14 0.789525 5.8465 0.10035 0.7431 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 1.895127 10.564756 62.842893 111.476220 60.9478 100.911 TBPS_with_dialcohol_dia_029_02-net TBPS dialcohol 2 29 dia 2 close-packed 36.08639 28.60398 35.99960 0.135042 677.767 5018.92 0.817725 6.05532 0.059325 0.439307 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 1.825775 10.135877 56.418309 97.203584 54.5925 87.0677 TBPS_with_dialcohol_dia_029_03-net_max-sym TBPS dialcohol 2 29 dia 3 max-symmetry 15.50803 12.60281 15.50803 0.202563 1522.46 7515.98 0.6845 3.37919 0.148575 0.733474 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 2.407426 13.831018 82.708837 142.983926 80.3014 129.153 TBPS_with_dialcohol_dia_029_03-net TBPS dialcohol 2 29 dia 3 close-packed 31.67289 24.80084 31.61431 0.202563 842.273 4158.07 0.7433 3.66947 0.068075 0.336067 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 2.457891 12.794360 64.571442 106.491630 62.1136 93.6973 TBPS_with_dialcohol_dia_029_04-net_max-sym TBPS dialcohol 2 29 dia 4 max-symmetry 14.47269 11.91230 13.74868 0.270085 2029.16 7513.03 0.580775 2.15034 0.18775 0.695152 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 3.391557 19.909386 110.806598 173.785090 107.415 153.876 TBPS_with_dialcohol_dia_029_04-net TBPS dialcohol 2 29 dia 4 close-packed 27.32089 22.39400 27.22673 0.270085 1011.55 3745.32 0.669475 2.47876 0.076925 0.284818 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 3.082870 15.625998 72.718244 115.845038 69.6354 100.219 TBPS_with_dialcohol_dia_029_05-net_max-sym TBPS dialcohol 2 29 dia 5 max-symmetry 13.89074 11.48654 13.89074 0.337606 2518.99 7461.32 0.47615 1.41037 0.165175 0.489254 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 6.417803 34.822006 138.705072 192.304559 132.287 157.483 TBPS_with_dialcohol_dia_029_05-net TBPS dialcohol 2 29 dia 5 close-packed 22.57206 19.71808 21.34171 0.337606 1179.71 3494.36 0.594 1.75945 0.084975 0.251699 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 3.709842 18.575588 81.086895 125.224640 77.3771 106.649 TBPS_with_dialcohol_dia_029_06-net_max-sym TBPS dialcohol 2 29 dia 6 max-symmetry 13.71347 11.12769 13.71347 0.405127 2593.74 6402.29 0.386425 0.953837 0.12505 0.308669 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 9.142657 44.551647 145.167881 191.895128 136.025 147.343 TBPS_with_dialcohol_dia_029_06-net TBPS dialcohol 2 29 dia 6 close-packed 18.90229 15.74307 18.20733 0.405127 1349.2 3330.32 0.5182 1.27911 0.094925 0.234309 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 4.348671 21.470344 89.878054 135.219878 85.5294 113.75 TBPS_with_dialcohol_dia_029_07-net_max-sym TBPS dialcohol 2 29 dia 7 max-symmetry 12.47673 11.61106 12.12513 0.472648 2315.59 4899.19 0.3267 0.691212 0.102775 0.217445 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 9.328098 44.263061 142.372194 185.135832 133.044 140.873 TBPS_with_dialcohol_dia_029_07-net TBPS dialcohol 2 29 dia 7 close-packed 16.30347 12.59038 16.30347 0.472648 1516.05 3207.58 0.44455 0.940552 0.1024 0.216652 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 5.045995 24.599231 99.859716 146.336119 94.8137 121.737 TBPS_with_dialcohol_dia_029_08-net_max-sym TBPS dialcohol 2 29 dia 8 max-symmetry 12.21370 11.31765 12.21370 0.540169 1977.89 3661.61 0.287225 0.531731 0.092025 0.170363 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 6.587761 32.708840 117.771856 159.317467 111.184 126.609 TBPS_with_dialcohol_dia_029_08-net TBPS dialcohol 2 29 dia 8 close-packed 14.59304 12.59038 14.47520 0.540169 1678.31 3107.02 0.37015 0.685248 0.102825 0.190357 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 6.063003 29.164326 112.165485 155.281147 106.102 126.117 TBPS_with_dialcohol_dia_029_09-net_max-sym TBPS dialcohol 2 29 dia 9 max-symmetry 12.21510 11.14336 12.21510 0.60769 1712.65 2818.29 0.262725 0.432334 0.08535 0.14045 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 6.295781 29.855718 101.051642 134.716956 94.7559 104.861 TBPS_with_dialcohol_dia_029_09-net TBPS dialcohol 2 29 dia 9 close-packed 13.59136 12.56238 13.51574 0.60769 1617.34 2661.46 0.310225 0.510498 0.086025 0.141561 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 7.176675 32.545932 112.133152 149.644691 104.956 117.099 TBPS_with_dialcohol_dia_029 TBPS dialcohol 2 29 dia 1 none 39.25714 32.68136 39.23495 0.0675212 508.367 7529 0.89425 13.244 0.049525 0.733474 O=C(c1cccc(c1O)O)Nc1cccc(c1)NC(=O)c1cccc(c1O)O 1.396770 7.834065 47.400846 85.788271 46.0041 77.9542 TBPS_with_dialcohol_dia_030_02-net_max-sym TBPS dialcohol 2 30 dia 2 max-symmetry 18.16757 13.87390 17.63992 0.186297 1339.52 7190.24 0.715275 3.83943 0.129725 0.696334 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 2.289275 12.868656 75.909733 131.982539 73.6205 119.114 TBPS_with_dialcohol_dia_030_02-net TBPS dialcohol 2 30 dia 2 close-packed 29.23390 24.73524 28.80484 0.186297 894.983 4804.06 0.758625 4.07212 0.08005 0.42969 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 2.668038 14.081013 69.734841 114.234159 67.0668 100.153 TBPS_with_dialcohol_dia_030_03-net_max-sym TBPS dialcohol 2 30 dia 3 max-symmetry 15.95945 11.88040 15.95945 0.279446 1966.4 7036.8 0.57895 2.07178 0.178325 0.638138 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 3.348938 19.206765 111.010424 176.672230 107.661 157.465 TBPS_with_dialcohol_dia_030_03-net TBPS dialcohol 2 30 dia 3 close-packed 26.53781 20.19008 26.53781 0.279446 1096.37 3923.36 0.657075 2.35135 0.09295 0.332623 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 4.164694 20.474908 84.961733 130.511116 80.797 110.036 TBPS_with_dialcohol_dia_030_04-net_max-sym TBPS dialcohol 2 30 dia 4 max-symmetry 13.02883 11.72672 12.96461 0.372594 2460.44 6603.53 0.44405 1.19178 0.143075 0.383997 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 5.849438 33.380866 147.335569 202.609460 141.486 169.229 TBPS_with_dialcohol_dia_030_04-net TBPS dialcohol 2 30 dia 4 close-packed 22.28146 16.52365 21.79680 0.372594 1295.44 3476.82 0.556175 1.49271 0.1035 0.277782 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 5.822070 27.445870 100.683914 146.683075 94.8618 119.237 TBPS_with_dialcohol_dia_030_05-net_max-sym TBPS dialcohol 2 30 dia 5 max-symmetry 12.92956 11.22110 12.44472 0.465743 2344.17 5033.19 0.335275 0.719872 0.104175 0.223675 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 7.490832 40.378138 150.076288 195.343002 142.585 154.965 TBPS_with_dialcohol_dia_030_05-net TBPS dialcohol 2 30 dia 5 close-packed 17.83240 13.03903 17.30985 0.465743 1486.9 3192.53 0.459875 0.987401 0.106725 0.22915 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 7.582756 34.545220 116.906351 162.685732 109.324 128.141 TBPS_with_dialcohol_dia_030_06-net_max-sym TBPS dialcohol 2 30 dia 6 max-symmetry 12.12996 11.21479 12.12996 0.558891 1882.96 3369.09 0.279175 0.499516 0.089275 0.159736 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 9.732435 46.469967 142.615487 177.741486 132.883 131.272 TBPS_with_dialcohol_dia_030_06-net TBPS dialcohol 2 30 dia 6 close-packed 15.24637 11.14789 15.20780 0.558891 1656.23 2963.41 0.36365 0.650663 0.110875 0.198384 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 9.566705 42.882997 135.969091 178.157858 126.402 135.275 TBPS_with_dialcohol_dia_030_07-net_max-sym TBPS dialcohol 2 30 dia 7 max-symmetry 12.03112 11.22756 11.88388 0.65204 1619.45 2483.67 0.249975 0.383374 0.08215 0.125989 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 11.926359 53.636799 145.293216 175.359694 133.367 121.723 TBPS_with_dialcohol_dia_030_07-net TBPS dialcohol 2 30 dia 7 close-packed 12.65246 11.14789 12.19997 0.65204 1768.48 2712.22 0.270325 0.414584 0.087275 0.133849 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 12.730148 55.483952 151.185304 182.981502 138.455 127.498 TBPS_with_dialcohol_dia_030 TBPS dialcohol 2 30 dia 1 none 32.99781 28.23509 32.54725 0.0931485 675.298 7249.68 0.856875 9.19902 0.0685 0.735385 O=C1OCC2C1Cc1cc(O)c(cc1C2c1ccc(c(c1)O)O)O 1.576645 8.809092 52.903382 94.658696 51.3267 85.8496 TBPS_with_dialcohol_dia_031 TBPS dialcohol 2 31 dia 1 none 23.15188 16.25713 21.43030 0.18491 1288.03 6965.74 0.724725 3.91934 0.123 0.665188 Oc1ccc2c(c1O)oc1c(c2=O)ccc(c1O)O 2.679072 14.390835 79.015556 132.922646 76.3365 118.532 TBPS_with_dialcohol_dia_032_02-net_max-sym TBPS dialcohol 2 32 dia 2 max-symmetry 13.81427 10.95687 12.94035 0.307219 2002.78 6519.07 0.527125 1.7158 0.15105 0.491669 Oc1c(cccc1O)C=N[C@@H]1CCCC[C@@H]1N=Cc1cccc(c1O)O 3.812443 21.156336 111.911925 171.985123 108.099 150.829 TBPS_with_dialcohol_dia_032_02-net TBPS dialcohol 2 32 dia 2 close-packed 17.85330 12.15885 17.02315 0.307219 1775.56 5779.45 0.543425 1.76885 0.1369 0.445611 Oc1c(cccc1O)C=N[C@@H]1CCCC[C@@H]1N=Cc1cccc(c1O)O 4.163326 22.357455 104.811249 157.954048 100.648 135.597 TBPS_with_dialcohol_dia_032_03-net_max-sym TBPS dialcohol 2 32 dia 3 max-symmetry 12.74224 8.72924 10.90125 0.460828 2204.77 4784.36 0.3476 0.754294 0.118325 0.256766 Oc1c(cccc1O)C=N[C@@H]1CCCC[C@@H]1N=Cc1cccc(c1O)O 6.699993 36.211824 144.647949 188.935597 137.948 152.724 TBPS_with_dialcohol_dia_032 TBPS dialcohol 2 32 dia 1 none 24.63772 18.88106 23.45952 0.153609 1080.99 7037.29 0.7559 4.92092 0.10165 0.661743 Oc1c(cccc1O)C=N[C@@H]1CCCC[C@@H]1N=Cc1cccc(c1O)O 2.158974 11.809847 66.003649 112.512709 63.8447 100.703 TBPS_with_dialcohol_dia_033_02-net_max-sym TBPS dialcohol 2 33 dia 2 max-symmetry 20.57692 15.26255 19.91860 0.141624 1063.29 7507.86 0.783375 5.53139 0.111225 0.785357 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 1.906996 10.773927 64.902060 115.867999 62.9951 105.094 TBPS_with_dialcohol_dia_033_02-net TBPS dialcohol 2 33 dia 2 close-packed 33.00753 26.85247 33.00753 0.141624 720.156 5085.01 0.81655 5.76564 0.06825 0.481911 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 2.165911 11.845608 62.464089 105.299558 60.2982 93.454 TBPS_with_dialcohol_dia_033_03-net_max-sym TBPS dialcohol 2 33 dia 3 max-symmetry 19.61379 15.00571 18.75992 0.212435 1557.94 7333.71 0.6785 3.19391 0.148375 0.698448 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 2.615464 14.916992 87.631350 148.679460 85.0159 133.762 TBPS_with_dialcohol_dia_033_03-net TBPS dialcohol 2 33 dia 3 close-packed 29.40951 23.77274 28.95538 0.212435 905.404 4262.02 0.741225 3.48918 0.080875 0.380704 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 3.213666 16.753786 76.353707 120.883275 73.14 104.129 TBPS_with_dialcohol_dia_033_04-net_max-sym TBPS dialcohol 2 33 dia 4 max-symmetry 16.94110 14.99048 16.93320 0.283247 1866.2 6588.61 0.578925 2.04389 0.148975 0.525954 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 3.742790 21.295503 110.898263 172.160494 107.155 150.865 TBPS_with_dialcohol_dia_033_04-net TBPS dialcohol 2 33 dia 4 close-packed 26.11862 20.67651 25.34609 0.283247 1088.91 3844.37 0.662175 2.3378 0.09275 0.327453 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 4.318913 22.081860 90.373878 136.430787 86.055 114.349 TBPS_with_dialcohol_dia_033_05-net_max-sym TBPS dialcohol 2 33 dia 5 max-symmetry 16.49973 14.68790 16.49973 0.354059 1933.94 5462.19 0.501025 1.41509 0.133975 0.378398 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 5.235449 28.961045 127.613764 183.369253 122.378 154.408 TBPS_with_dialcohol_dia_033_05-net TBPS dialcohol 2 33 dia 5 close-packed 20.87648 16.94655 20.83270 0.354059 1276.26 3604.66 0.58555 1.65382 0.101275 0.28604 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 5.526139 27.474862 104.761549 152.479131 99.2354 125.004 TBPS_with_dialcohol_dia_033_06-net TBPS dialcohol 2 33 dia 6 close-packed 18.22976 13.43495 17.37017 0.424871 1459.07 3434.15 0.509775 1.19984 0.1117 0.262904 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 6.746849 33.049122 120.215665 169.249654 113.469 136.201 TBPS_with_dialcohol_dia_033_07-net TBPS dialcohol 2 33 dia 7 close-packed 17.19624 11.94602 16.84241 0.495682 1646.05 3320.77 0.4347 0.876973 0.1189 0.239871 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 8.164727 39.425833 138.204409 185.731574 130.04 146.306 TBPS_with_dialcohol_dia_033_08-net TBPS dialcohol 2 33 dia 8 close-packed 15.22269 11.94602 15.22269 0.566494 1723.46 3042.32 0.36455 0.643519 0.1074 0.189587 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 10.237991 48.216823 151.792896 192.465734 141.555 144.249 TBPS_with_dialcohol_dia_033 TBPS dialcohol 2 33 dia 1 none 36.26131 29.91748 35.83076 0.0708118 530.478 7491.38 0.891875 12.595 0.055725 0.786945 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O 1.403489 7.902364 48.160850 87.673068 46.7574 79.7707 TBPS_with_dialcohol_dia_034_02-net_max-sym TBPS dialcohol 2 34 dia 2 max-symmetry 26.09154 22.59106 25.62287 0.0823829 644.399 7822.01 0.8701 10.5617 0.066975 0.812972 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.372853 7.969720 48.380692 88.422493 47.0078 80.4528 TBPS_with_dialcohol_dia_034_02-net TBPS dialcohol 2 34 dia 2 close-packed 49.13520 39.79430 49.13520 0.0823829 437.83 5314.58 0.8887 10.7874 0.04165 0.505566 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.369290 7.880549 46.065779 82.556706 44.6965 74.6762 TBPS_with_dialcohol_dia_034_03-net_max-sym TBPS dialcohol 2 34 dia 3 max-symmetry 23.93426 20.48524 23.81821 0.123574 967.054 7825.69 0.807125 6.53149 0.100725 0.815097 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.611732 9.398928 56.934732 103.201288 55.323 93.8024 TBPS_with_dialcohol_dia_034_03-net TBPS dialcohol 2 34 dia 3 close-packed 44.22522 36.05397 44.22522 0.123574 552.746 4472.98 0.8441 6.83071 0.048725 0.394297 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.685187 9.527481 51.451464 89.147364 49.7663 79.6199 TBPS_with_dialcohol_dia_034_04-net_max-sym TBPS dialcohol 2 34 dia 4 max-symmetry 23.43074 19.52022 23.42179 0.164766 1288.06 7817.52 0.741475 4.50018 0.1328 0.805993 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.891043 11.253117 68.311071 121.089809 66.42 109.837 TBPS_with_dialcohol_dia_034_04-net TBPS dialcohol 2 34 dia 4 close-packed 38.77439 32.92146 37.77068 0.164766 666.551 4045.45 0.7981 4.84385 0.055675 0.337904 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.023723 11.199801 56.819197 95.628739 54.7955 84.4289 TBPS_with_dialcohol_dia_034_05-net_max-sym TBPS dialcohol 2 34 dia 5 max-symmetry 21.78105 19.80780 21.78105 0.205957 1610.31 7818.68 0.6791 3.29729 0.151375 0.734983 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.493425 14.746312 81.890275 135.972898 79.3969 121.227 TBPS_with_dialcohol_dia_034_05-net TBPS dialcohol 2 34 dia 5 close-packed 33.59574 30.29902 33.59574 0.205957 781.257 3793.3 0.754125 3.66156 0.064375 0.312565 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.357304 13.002527 62.142955 102.185634 59.7857 89.1831 TBPS_with_dialcohol_dia_034_06-net_max-sym TBPS dialcohol 2 34 dia 6 max-symmetry 20.75715 19.53220 20.08988 0.247149 1907.21 7716.86 0.616775 2.49556 0.13805 0.558571 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.673413 20.740085 97.852324 150.620163 94.1789 129.88 TBPS_with_dialcohol_dia_034_06-net TBPS dialcohol 2 34 dia 6 close-packed 28.97517 25.74816 28.82175 0.247149 895.701 3624.14 0.7084 2.86629 0.072725 0.294256 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 2.742664 14.729122 67.759372 108.826893 65.0167 94.0978 TBPS_with_dialcohol_dia_034_07-net_max-sym TBPS dialcohol 2 34 dia 7 max-symmetry 20.31044 19.55780 20.31044 0.28834 1975.7 6851.97 0.558325 1.93634 0.11945 0.414268 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.211524 23.368534 104.105664 155.531120 99.8941 132.163 TBPS_with_dialcohol_dia_034_07-net TBPS dialcohol 2 34 dia 7 close-packed 25.97751 21.42427 25.29136 0.28834 1011.52 3508.09 0.66235 2.29711 0.08005 0.277624 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.092190 16.464554 73.131333 115.537552 70.0391 99.073 TBPS_with_dialcohol_dia_034_08-net_max-sym TBPS dialcohol 2 34 dia 8 max-symmetry 20.13178 19.52022 20.13178 0.329532 1782.75 5409.94 0.5161 1.56616 0.112675 0.341925 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.233886 22.847287 100.076255 148.979546 95.8424 126.132 TBPS_with_dialcohol_dia_034_08-net TBPS dialcohol 2 34 dia 8 close-packed 23.26584 19.41232 22.72492 0.329532 1125.97 3416.88 0.616725 1.87152 0.08785 0.266591 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.487996 18.223409 78.635891 122.180460 75.1479 103.957 TBPS_with_dialcohol_dia_034_09-net_max-sym TBPS dialcohol 2 34 dia 9 max-symmetry 20.13175 19.36919 20.13175 0.370723 1627.17 4389.18 0.491225 1.32505 0.105225 0.283837 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.168861 22.435687 97.169386 144.394812 93.0005 121.959 TBPS_with_dialcohol_dia_034_09-net TBPS dialcohol 2 34 dia 9 close-packed 22.28148 19.40351 20.30430 0.370723 1239.3 3342.92 0.571025 1.5403 0.09565 0.258009 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 3.862796 20.006988 84.270364 129.236367 80.4076 109.229 TBPS_with_dialcohol_dia_034_10-net_max-sym TBPS dialcohol 2 34 dia 10 max-symmetry 19.91205 19.35917 19.91205 0.411914 1518.28 3685.91 0.47395 1.1506 0.09935 0.241191 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.359648 22.802023 94.499334 139.433538 90.1397 116.632 TBPS_with_dialcohol_dia_034_10-net TBPS dialcohol 2 34 dia 10 close-packed 20.81010 19.40351 20.11934 0.411914 1353.59 3286.1 0.5262 1.27745 0.104 0.25248 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.272309 21.874179 90.760512 137.056473 86.4882 115.182 TBPS_with_dialcohol_dia_034_11-net_max-sym TBPS dialcohol 2 34 dia 11 max-symmetry 19.79720 19.45220 19.79720 0.453106 1445.4 3189.99 0.459375 1.01384 0.095475 0.210712 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.604798 23.939133 95.941480 139.799137 91.3367 115.86 TBPS_with_dialcohol_dia_034_11-net TBPS dialcohol 2 34 dia 11 close-packed 20.64669 19.38948 20.10068 0.453106 1467.23 3238.17 0.48105 1.06167 0.10145 0.223899 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 4.935753 24.987845 98.461987 143.233272 93.5262 118.245 TBPS_with_dialcohol_dia_034_12-net_max-sym TBPS dialcohol 2 34 dia 12 max-symmetry 19.63591 19.40496 19.59644 0.494297 1382.86 2797.62 0.451475 0.913367 0.093325 0.188803 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 5.269535 26.103150 97.743184 140.601794 92.4736 114.499 TBPS_with_dialcohol_dia_034_12-net TBPS dialcohol 2 34 dia 12 close-packed 19.65457 19.38948 19.61036 0.494297 1383.05 2798.01 0.45195 0.914328 0.093675 0.189511 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 5.282881 26.070180 97.776364 140.646182 92.4935 114.576 TBPS_with_dialcohol_dia_034 TBPS dialcohol 2 34 dia 1 none 52.79279 43.87728 52.79279 0.0411914 321.188 7797.44 0.934925 22.6971 0.033375 0.810241 O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O 1.144686 6.553202 40.365981 74.882776 39.2213 68.3296 TBPS_with_dialcohol_dia_035_02-net_max-sym TBPS dialcohol 2 35 dia 2 max-symmetry 25.30493 19.92659 25.29275 0.120489 903.855 7501.58 0.8104 6.72594 0.0902 0.748618 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 1.698719 9.726290 57.222391 102.128048 55.5237 92.4018 TBPS_with_dialcohol_dia_035_02-net TBPS dialcohol 2 35 dia 2 close-packed 37.78512 30.51023 37.78512 0.120489 642.461 5332.13 0.8349 6.92928 0.05895 0.489258 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 1.934525 10.584544 55.786759 95.070702 53.8522 84.4862 TBPS_with_dialcohol_dia_035_03-net_max-sym TBPS dialcohol 2 35 dia 3 max-symmetry 20.64634 19.98521 20.43941 0.180733 1295.68 7169.02 0.718025 3.97285 0.12265 0.678625 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 2.216576 12.876292 72.895509 124.487542 70.6789 111.611 TBPS_with_dialcohol_dia_035_03-net TBPS dialcohol 2 35 dia 3 close-packed 35.61463 27.14283 35.55542 0.180733 814.931 4509.04 0.7689 4.25434 0.0687 0.380119 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 2.647116 14.172012 66.309589 107.335817 63.6625 93.1638 TBPS_with_dialcohol_dia_035_04-net_max-sym TBPS dialcohol 2 35 dia 4 max-symmetry 19.08217 17.43765 18.96969 0.240977 1632.96 6776.42 0.627175 2.60263 0.12555 0.521003 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 3.233796 18.251411 90.272694 144.569860 87.0389 126.318 TBPS_with_dialcohol_dia_035_05-net_max-sym TBPS dialcohol 2 35 dia 5 max-symmetry 18.98677 18.00287 18.97086 0.301222 1679.36 5575.15 0.5592 1.85644 0.128125 0.425351 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 3.928797 20.368435 94.873715 147.193516 90.9449 126.825 TBPS_with_dialcohol_dia_035_06-net_max-sym TBPS dialcohol 2 35 dia 6 max-symmetry 18.27780 16.94525 18.27780 0.361466 1775 4910.57 0.504675 1.39619 0.12495 0.345676 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 4.862077 24.498928 105.640988 156.834873 100.779 132.336 TBPS_with_dialcohol_dia_035_07-net_max-sym TBPS dialcohol 2 35 dia 7 max-symmetry 17.68560 17.49774 17.68560 0.42171 1758.11 4169 0.46015 1.09115 0.1179 0.279576 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 5.292685 27.557222 107.882506 154.128031 102.59 126.571 TBPS_with_dialcohol_dia_035 TBPS dialcohol 2 35 dia 1 none 41.06614 34.22234 40.98673 0.0602443 452.541 7511.76 0.9042 15.0089 0.04595 0.762727 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(C)C(=O)O)C=Cc1ccc(c(c1)O)O 1.304816 7.409545 44.620646 81.357080 43.3158 73.9475 TBPS_with_dialcohol_dia_036 TBPS dialcohol 2 36 dia 1 none 24.77535 21.17622 23.94444 0.176941 1112.84 6289.35 0.74845 4.22994 0.1021 0.577029 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O 2.322272 12.816760 70.361707 118.534278 68.0394 105.718 TBPS_with_dialcohol_dia_037_02-net_max-sym TBPS dialcohol 2 37 dia 2 max-symmetry 14.35632 9.52798 12.15846 0.323894 2038.72 6294.4 0.5101 1.5749 0.153975 0.475387 Oc1c(cccc1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(c1O)O 4.170799 23.141690 118.954844 178.432219 114.784 155.291 TBPS_with_dialcohol_dia_037_02-net TBPS dialcohol 2 37 dia 2 close-packed 17.29462 11.45530 17.29462 0.323894 1830.73 5652.25 0.532025 1.64259 0.140075 0.432472 Oc1c(cccc1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(c1O)O 4.810805 25.518709 111.464991 163.999785 106.654 138.481 TBPS_with_dialcohol_dia_037 TBPS dialcohol 2 37 dia 1 none 24.54033 19.04397 24.20552 0.161947 1114.17 6879.86 0.749775 4.62976 0.105175 0.649441 Oc1c(cccc1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(c1O)O 2.318641 12.641164 69.006719 116.047653 66.6881 103.406 TBPS_with_dialcohol_dia_038_02-net_max-sym TBPS dialcohol 2 38 dia 2 max-symmetry 26.18266 21.25577 26.15236 0.0968373 743.797 7680.9 0.8467 8.74354 0.0776 0.801344 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 1.487920 8.637747 51.872406 93.765142 50.3845 85.1274 TBPS_with_dialcohol_dia_038_02-net TBPS dialcohol 2 38 dia 2 close-packed 43.13960 34.94738 42.90638 0.0968373 549.844 5678.02 0.86265 8.90824 0.050375 0.520203 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 1.528037 8.770015 49.396839 87.161791 47.8688 78.3918 TBPS_with_dialcohol_dia_038_03-net_max-sym TBPS dialcohol 2 38 dia 3 max-symmetry 23.22852 19.75139 23.14575 0.145256 1112.89 7661.56 0.773625 5.32595 0.1111 0.764857 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 1.805198 10.532393 62.878122 112.123518 61.0729 101.591 TBPS_with_dialcohol_dia_038_04-net_max-sym TBPS dialcohol 2 38 dia 4 max-symmetry 21.66669 19.35613 20.84349 0.193675 1419.79 7330.82 0.703375 3.63174 0.134225 0.693044 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 2.225888 13.272663 77.629467 132.783579 75.4036 119.511 TBPS_with_dialcohol_dia_038_05-net_max-sym TBPS dialcohol 2 38 dia 5 max-symmetry 20.90238 18.73047 20.85930 0.242093 1682.96 6951.71 0.633225 2.61563 0.13725 0.566931 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 2.921902 17.138118 91.624253 147.449297 88.7024 130.311 TBPS_with_dialcohol_dia_038 TBPS dialcohol 2 38 dia 1 none 46.98066 40.23763 46.98066 0.0484186 371.689 7676.56 0.92335 19.0701 0.038725 0.799795 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O 1.201741 6.877442 42.079189 77.424901 40.8774 70.5475 TBPS_with_dialcohol_dia_039_02-net_max-sym TBPS dialcohol 2 39 dia 2 max-symmetry 23.98372 18.85461 23.72646 0.11855 912.597 7697.98 0.812875 6.8568 0.09365 0.789961 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 1.714198 9.816354 58.199048 103.660940 56.4848 93.8446 TBPS_with_dialcohol_dia_039_02-net TBPS dialcohol 2 39 dia 2 close-packed 39.83921 31.74035 38.73683 0.11855 589.84 4975.45 0.84585 7.13496 0.055075 0.464571 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 1.691142 9.589736 53.815282 93.335986 52.1241 83.7463 TBPS_with_dialcohol_dia_039_03-net_max-sym TBPS dialcohol 2 39 dia 3 max-symmetry 19.97665 18.81677 19.97665 0.177825 1367.17 7688.31 0.722775 4.06452 0.1298 0.72993 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 2.159802 12.592128 74.409909 129.339210 72.2501 116.747 TBPS_with_dialcohol_dia_039_03-net TBPS dialcohol 2 39 dia 3 close-packed 37.89009 27.61297 37.86028 0.177825 709.959 3992.45 0.786225 4.42134 0.062325 0.350485 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 2.103224 11.792421 61.027453 101.707014 58.9242 89.9146 TBPS_with_dialcohol_dia_039_04-net_max-sym TBPS dialcohol 2 39 dia 4 max-symmetry 17.82079 17.03042 17.68575 0.2371 1744.42 7357.33 0.62785 2.64804 0.143275 0.60428 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 3.020132 17.676483 94.698204 152.511907 91.6781 134.835 TBPS_with_dialcohol_dia_039_04-net TBPS dialcohol 2 39 dia 4 close-packed 33.77121 25.05663 33.55417 0.2371 824.366 3476.87 0.72675 3.06516 0.067825 0.28606 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 2.547908 14.032533 67.971983 109.596827 65.4241 95.5643 TBPS_with_dialcohol_dia_039_05-net_max-sym TBPS dialcohol 2 39 dia 5 max-symmetry 17.78274 17.12709 17.78274 0.296375 1984.46 6695.75 0.548325 1.8501 0.13955 0.470856 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 4.799694 25.770021 111.653556 166.639370 106.854 140.869 TBPS_with_dialcohol_dia_039_05-net TBPS dialcohol 2 39 dia 5 close-packed 30.30576 22.16553 30.08679 0.296375 939.337 3169.42 0.6696 2.2593 0.077375 0.261071 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 3.020820 16.342087 74.912260 117.448184 71.8914 101.106 TBPS_with_dialcohol_dia_039_06-net_max-sym TBPS dialcohol 2 39 dia 6 max-symmetry 17.62925 16.16735 17.62925 0.35565 2019.96 5679.63 0.4752 1.33614 0.121475 0.341557 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 6.094857 30.190993 117.987881 169.622473 111.893 139.431 TBPS_with_dialcohol_dia_039_06-net TBPS dialcohol 2 39 dia 6 close-packed 26.20335 18.82129 26.02871 0.35565 1057.25 2972.71 0.6097 1.71432 0.08325 0.234078 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 3.509650 18.766943 81.989705 125.500326 78.4801 106.733 TBPS_with_dialcohol_dia_039_07-net_max-sym TBPS dialcohol 2 39 dia 7 max-symmetry 17.06060 16.57883 17.06060 0.414926 1911.37 4606.55 0.426325 1.02747 0.10265 0.247394 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 5.849445 29.694247 114.163506 160.976649 108.314 131.282 TBPS_with_dialcohol_dia_039_07-net TBPS dialcohol 2 39 dia 7 close-packed 22.71214 16.44038 22.70528 0.414926 1170.23 2820.34 0.5498 1.32506 0.09095 0.219196 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 3.999300 21.120864 89.223702 133.756079 85.2244 112.635 TBPS_with_dialcohol_dia_039_08-net_max-sym TBPS dialcohol 2 39 dia 8 max-symmetry 17.59647 16.12122 17.59647 0.474201 1742.45 3674.51 0.386175 0.814371 0.0929 0.195909 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 5.766776 29.619694 113.534639 158.024280 107.768 128.405 TBPS_with_dialcohol_dia_039_08-net TBPS dialcohol 2 39 dia 8 close-packed 20.00615 16.24664 20.00615 0.474201 1285.89 2711.7 0.490975 1.03537 0.0967 0.203922 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 4.539216 23.514488 97.107179 142.806201 92.568 119.292 TBPS_with_dialcohol_dia_039_09-net_max-sym TBPS dialcohol 2 39 dia 9 max-symmetry 16.66746 16.39432 16.66746 0.533476 1482.61 2779.15 0.360075 0.67496 0.0891 0.167018 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 4.856228 26.044178 104.830194 147.110144 99.974 121.066 TBPS_with_dialcohol_dia_039_09-net TBPS dialcohol 2 39 dia 9 close-packed 17.85656 16.24664 17.85656 0.533476 1390.32 2606.16 0.4312 0.808284 0.09905 0.185669 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 5.136728 26.510185 106.530559 151.561687 101.394 125.052 TBPS_with_dialcohol_dia_039_10-net_max-sym TBPS dialcohol 2 39 dia 10 max-symmetry 16.71306 16.12096 16.71306 0.592751 1355.11 2286.13 0.346675 0.584858 0.084 0.141712 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 5.132356 26.578690 102.693994 142.883681 97.5616 116.305 TBPS_with_dialcohol_dia_039_10-net TBPS dialcohol 2 39 dia 10 close-packed 17.16619 16.24664 17.16619 0.592751 1440.77 2430.65 0.374 0.630957 0.08995 0.15175 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 6.338120 31.270983 114.175565 155.524363 107.837 124.253 TBPS_with_dialcohol_dia_039_11-net_max-sym TBPS dialcohol 2 39 dia 11 max-symmetry 16.45984 16.30635 16.45984 0.652026 1303.69 1999.44 0.336475 0.516046 0.08065 0.123691 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 6.329531 31.077500 110.462457 148.110121 104.133 117.033 TBPS_with_dialcohol_dia_039_11-net TBPS dialcohol 2 39 dia 11 close-packed 16.57245 16.24664 16.57245 0.652026 1308.8 2007.29 0.337125 0.517042 0.079925 0.122579 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 6.443666 31.417513 110.918781 148.609490 104.475 117.192 TBPS_with_dialcohol_dia_039 TBPS dialcohol 2 39 dia 1 none 42.21916 35.82916 42.17511 0.0592751 456.254 7697.24 0.906825 15.2986 0.046175 0.778995 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O 1.312984 7.470895 45.189346 82.261629 43.8764 74.7907 TBPS_with_dialcohol_dia_040_02-net_max-sym TBPS dialcohol 2 40 dia 2 max-symmetry 25.30493 19.92659 25.29275 0.120489 903.855 7501.58 0.8104 6.72594 0.0902 0.748618 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.704589 9.700099 57.260532 102.021178 55.5559 92.3211 TBPS_with_dialcohol_dia_040_02-net TBPS dialcohol 2 40 dia 2 close-packed 37.78512 30.51023 37.78512 0.120489 642.461 5332.13 0.8349 6.92928 0.05895 0.489258 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.925673 10.587519 55.738001 95.219487 53.8123 84.632 TBPS_with_dialcohol_dia_040_03-net_max-sym TBPS dialcohol 2 40 dia 3 max-symmetry 20.64634 19.98521 20.43941 0.180733 1295.68 7169.02 0.718025 3.97285 0.12265 0.678625 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.225947 12.884318 72.742637 124.655228 70.5167 111.771 TBPS_with_dialcohol_dia_040_03-net TBPS dialcohol 2 40 dia 3 close-packed 35.61463 27.14283 35.55542 0.180733 814.931 4509.04 0.7689 4.25434 0.0687 0.380119 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.655748 14.181769 66.278274 107.416236 63.6225 93.2345 TBPS_with_dialcohol_dia_040_04-net_max-sym TBPS dialcohol 2 40 dia 4 max-symmetry 19.08217 17.43765 18.96969 0.240977 1632.96 6776.42 0.627175 2.60263 0.12555 0.521003 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 3.196626 18.326889 90.359461 144.487932 87.1628 126.161 TBPS_with_dialcohol_dia_040_05-net_max-sym TBPS dialcohol 2 40 dia 5 max-symmetry 18.98677 18.00287 18.97086 0.301222 1679.36 5575.15 0.5592 1.85644 0.128125 0.425351 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 3.927597 20.447092 94.729044 147.149208 90.8014 126.702 TBPS_with_dialcohol_dia_040_06-net_max-sym TBPS dialcohol 2 40 dia 6 max-symmetry 18.27780 16.94525 18.27780 0.361466 1775 4910.57 0.504675 1.39619 0.12495 0.345676 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 4.894170 24.491567 105.726605 156.853465 100.832 132.362 TBPS_with_dialcohol_dia_040_07-net_max-sym TBPS dialcohol 2 40 dia 7 max-symmetry 17.68560 17.49774 17.68560 0.42171 1758.11 4169 0.46015 1.09115 0.1179 0.279576 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 5.289448 27.592903 107.790786 154.069050 102.501 126.476 TBPS_with_dialcohol_dia_040 TBPS dialcohol 2 40 dia 1 none 41.06614 34.22234 40.98673 0.0602443 452.541 7511.76 0.9042 15.0089 0.04595 0.762727 O=C(C[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.300676 7.422684 44.633363 81.314542 43.3327 73.8919 TBPS_with_dialcohol_dia_041_02-net_max-sym TBPS dialcohol 2 41 dia 2 max-symmetry 23.41228 19.56646 23.18656 0.0899752 748.435 8318.24 0.848275 9.42787 0.075975 0.844399 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.486702 8.521318 51.822249 94.221782 50.3355 85.7005 TBPS_with_dialcohol_dia_041_02-net TBPS dialcohol 2 41 dia 2 close-packed 42.30561 35.26887 42.30561 0.0899752 522.161 5803.38 0.867125 9.63737 0.0477 0.530146 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.453895 8.234139 48.282572 86.240710 46.8287 78.0066 TBPS_with_dialcohol_dia_041_03-net_max-sym TBPS dialcohol 2 41 dia 3 max-symmetry 20.42639 18.47253 20.18581 0.134963 1122.2 8314.89 0.775025 5.74251 0.117275 0.868943 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.784580 10.302546 62.740824 113.114961 60.9562 102.812 TBPS_with_dialcohol_dia_041_03-net TBPS dialcohol 2 41 dia 3 close-packed 38.27671 30.40282 37.98637 0.134963 659.362 4885.51 0.812375 6.01925 0.0565 0.418634 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.710606 9.635628 53.837152 93.043753 52.1265 83.4081 TBPS_with_dialcohol_dia_041_04-net_max-sym TBPS dialcohol 2 41 dia 4 max-symmetry 20.19800 18.30159 19.53104 0.17995 1498.1 8325.06 0.7018 3.89996 0.1434 0.796886 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.179714 12.722272 77.984818 136.079575 75.8051 123.357 TBPS_with_dialcohol_dia_041_04-net TBPS dialcohol 2 41 dia 4 close-packed 32.70915 25.97346 32.70915 0.17995 798.582 4437.79 0.755925 4.20074 0.065725 0.365239 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.950720 11.019973 59.332272 100.272802 57.3816 89.2528 TBPS_with_dialcohol_dia_041_05-net_max-sym TBPS dialcohol 2 41 dia 5 max-symmetry 19.40255 18.19215 19.01055 0.224938 1736.97 7721.99 0.63205 2.80988 0.1375 0.611279 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.835949 16.772923 94.215139 152.404874 91.3792 135.632 TBPS_with_dialcohol_dia_041_05-net TBPS dialcohol 2 41 dia 5 close-packed 27.73581 22.38292 27.65557 0.224938 936.086 4161.53 0.6998 3.11108 0.07325 0.325645 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.194657 12.406737 65.008733 107.166615 62.8141 94.7599 TBPS_with_dialcohol_dia_041_06-net_max-sym TBPS dialcohol 2 41 dia 6 max-symmetry 19.40269 18.28572 18.74361 0.269926 1883.54 6978.01 0.57395 2.12633 0.116975 0.43336 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 3.831032 22.279602 110.904254 167.994009 107.073 145.714 TBPS_with_dialcohol_dia_041_06-net TBPS dialcohol 2 41 dia 6 close-packed 22.84489 19.77759 22.84489 0.269926 1074.83 3981.96 0.642775 2.3813 0.081825 0.303139 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.437043 13.861688 70.526549 114.182013 68.0895 100.32 TBPS_with_dialcohol_dia_041_07-net_max-sym TBPS dialcohol 2 41 dia 7 max-symmetry 19.20075 18.08245 18.65559 0.314913 1722.34 5469.25 0.532325 1.69039 0.109725 0.348429 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 4.385264 24.772331 113.801391 167.093942 109.416 142.322 TBPS_with_dialcohol_dia_041_07-net TBPS dialcohol 2 41 dia 7 close-packed 19.84132 17.38975 19.84132 0.314913 1212.48 3850.22 0.5881 1.8675 0.09135 0.29008 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.733533 15.262067 76.302606 121.564558 73.5691 106.302 TBPS_with_dialcohol_dia_041_08-net_max-sym TBPS dialcohol 2 41 dia 8 max-symmetry 18.64186 18.08698 18.50359 0.359901 1556.31 4324.28 0.50765 1.41053 0.106925 0.297096 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 5.100218 28.505978 122.033024 172.997446 116.933 144.491 TBPS_with_dialcohol_dia_041_08-net TBPS dialcohol 2 41 dia 8 close-packed 18.98845 14.85229 18.77013 0.359901 1349.06 3748.42 0.532575 1.47978 0.100325 0.278757 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 2.939150 16.821317 82.665412 129.728356 79.7263 112.907 TBPS_with_dialcohol_dia_041_09-net TBPS dialcohol 2 41 dia 9 close-packed 18.26300 14.85229 17.78580 0.404889 1480.38 3656.28 0.47695 1.17798 0.101575 0.250872 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 3.384940 19.249119 90.372414 137.132785 86.9875 117.884 TBPS_with_dialcohol_dia_041_10-net TBPS dialcohol 2 41 dia 10 close-packed 17.75805 14.85229 17.67257 0.449876 1479.77 3289.28 0.429625 0.954985 0.09065 0.2015 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 3.825560 20.989373 92.500861 136.388818 88.6753 115.399 TBPS_with_dialcohol_dia_041 TBPS dialcohol 2 41 dia 1 none 45.18953 38.98533 44.96433 0.0449876 373.813 8309.23 0.923875 20.5362 0.0373 0.829117 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O 1.205559 6.836696 42.074385 77.643618 40.8688 70.8069 TBPS_with_dialcohol_dia_042_02-net_max-sym TBPS dialcohol 2 42 dia 2 max-symmetry 20.63387 19.03952 20.63385 0.140225 1054.11 7517.26 0.776825 5.53985 0.106275 0.757889 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 1.995355 11.312577 64.896899 112.941526 62.9015 101.629 TBPS_with_dialcohol_dia_042_02-net TBPS dialcohol 2 42 dia 2 close-packed 35.18088 28.10606 35.10355 0.140225 770.618 5495.58 0.7978 5.68943 0.0675 0.481369 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 2.603849 13.141511 61.982891 102.554751 59.379 89.4132 TBPS_with_dialcohol_dia_042_03-net_max-sym TBPS dialcohol 2 42 dia 3 max-symmetry 20.14123 19.45450 20.14123 0.210338 1580.92 7516.12 0.66545 3.16372 0.1545 0.734534 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 2.589730 15.012505 86.365594 145.638659 83.7759 130.626 TBPS_with_dialcohol_dia_042_03-net TBPS dialcohol 2 42 dia 3 close-packed 30.40644 22.45416 30.40644 0.210338 1000.07 4754.57 0.7095 3.37315 0.079425 0.377607 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 3.888988 18.396401 75.029193 117.180520 71.1402 98.7841 TBPS_with_dialcohol_dia_042_04-net_max-sym TBPS dialcohol 2 42 dia 4 max-symmetry 20.26173 19.00824 20.26173 0.28045 1925.02 6864.05 0.561825 2.0033 0.14815 0.528258 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 3.631288 21.438537 111.657592 170.315481 108.026 148.877 TBPS_with_dialcohol_dia_042_04-net TBPS dialcohol 2 42 dia 4 close-packed 24.69756 17.72510 24.69756 0.28045 1231.24 4390.21 0.622575 2.21991 0.093725 0.334195 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 5.277932 23.768350 87.995315 131.863969 82.7174 108.096 TBPS_with_dialcohol_dia_042_05-net_max-sym TBPS dialcohol 2 42 dia 5 max-symmetry 19.77362 19.61206 19.77362 0.350563 2034.53 5803.61 0.4886 1.39376 0.115675 0.32997 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 6.023472 33.599083 137.657725 189.872356 131.634 156.273 TBPS_with_dialcohol_dia_042_05-net TBPS dialcohol 2 42 dia 5 close-packed 18.45060 14.83959 18.45060 0.350563 1458.4 4160.17 0.53415 1.52369 0.1061 0.302656 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 6.665335 29.150023 101.690821 147.392423 95.0255 118.242 TBPS_with_dialcohol_dia_042_06-net_max-sym TBPS dialcohol 2 42 dia 6 max-symmetry 19.94342 19.02741 19.94342 0.420675 1802.18 4284.03 0.444725 1.05717 0.105775 0.251441 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 7.590862 39.733756 147.125242 195.382434 139.534 155.649 TBPS_with_dialcohol_dia_042_06-net TBPS dialcohol 2 42 dia 6 close-packed 16.45893 13.57099 16.35107 0.420675 1674.64 3980.85 0.4467 1.06186 0.111625 0.265347 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 8.151385 34.842883 117.005034 163.733025 108.854 128.89 TBPS_with_dialcohol_dia_042 TBPS dialcohol 2 42 dia 1 none 38.62868 34.05136 38.20362 0.0701125 526.464 7508.84 0.887625 12.66 0.053275 0.75985 Cc1cc2c(C(C)C)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(C)C)O)O)O)O 1.447208 8.197918 48.445606 86.568660 46.9984 78.3707 TBPS_with_dialcohol_dia_043_02-net_max-sym TBPS dialcohol 2 43 dia 2 max-symmetry 20.74611 16.88632 20.74611 0.155698 1119.56 7190.62 0.76265 4.89828 0.108275 0.695418 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 2.084650 11.758886 66.942900 116.020212 64.8582 104.261 TBPS_with_dialcohol_dia_043_02-net TBPS dialcohol 2 43 dia 2 close-packed 36.89557 30.44264 36.02927 0.155698 721.161 4631.8 0.80175 5.1494 0.06425 0.412659 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 2.307821 12.361310 61.351286 101.971576 59.0435 89.6103 TBPS_with_dialcohol_dia_043_03-net_max-sym TBPS dialcohol 2 43 dia 3 max-symmetry 17.17612 13.45637 17.14418 0.233546 1679.82 7192.64 0.6467 2.76904 0.15955 0.683162 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 2.775613 16.064437 90.820801 150.618156 88.0452 134.554 TBPS_with_dialcohol_dia_043_03-net TBPS dialcohol 2 43 dia 3 close-packed 32.89450 25.85765 32.89450 0.233546 882.199 3777.4 0.7224 3.09317 0.0734 0.314284 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 3.359274 17.054376 72.414783 114.009906 69.0555 96.9555 TBPS_with_dialcohol_dia_043_04-net_max-sym TBPS dialcohol 2 43 dia 4 max-symmetry 15.11205 13.30703 15.11205 0.311395 2188.41 7027.76 0.529775 1.70129 0.157375 0.505387 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 4.441029 25.568657 120.008260 176.124268 115.567 150.556 TBPS_with_dialcohol_dia_043_04-net TBPS dialcohol 2 43 dia 4 close-packed 27.65511 22.04660 27.54210 0.311395 1043.56 3351.25 0.6442 2.06875 0.0845 0.271359 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 4.449946 21.793994 83.564580 125.833702 79.1146 104.04 TBPS_with_dialcohol_dia_043_05-net TBPS dialcohol 2 43 dia 5 close-packed 22.31482 17.36253 22.28830 0.389244 1203.96 3093.06 0.564275 1.44967 0.093175 0.239374 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 5.664562 26.718258 94.921248 138.077818 89.2567 111.36 TBPS_with_dialcohol_dia_043_06-net TBPS dialcohol 2 43 dia 6 close-packed 18.76637 12.90180 17.77159 0.467093 1366.88 2926.35 0.4855 1.03941 0.10195 0.218265 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 6.850367 31.652104 106.909549 151.029698 100.059 119.378 TBPS_with_dialcohol_dia_043_07-net TBPS dialcohol 2 43 dia 7 close-packed 16.32559 12.75787 13.78976 0.544942 1529.27 2806.3 0.408125 0.748933 0.1088 0.199654 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 8.158025 37.096209 121.259439 164.647351 113.101 127.551 TBPS_with_dialcohol_dia_043 TBPS dialcohol 2 43 dia 1 none 41.36729 34.33907 41.21588 0.0778488 559.051 7181.24 0.880725 11.3133 0.054075 0.694615 CC1=C(C2=C(C)C(=O)c3c(C2=O)cc(c(c3C(C)C)O)O)C(=O)c2c(C1=O)c(C(C)C)c(c(c2)O)O 1.495302 8.420203 49.429495 87.971055 47.9342 79.5509 TBPS_with_dialcohol_dia_044_02-net TBPS dialcohol 2 44 dia 2 close-packed 20.04948 12.95843 19.20840 0.295557 1714.78 5801.88 0.579925 1.96214 0.134475 0.454988 OC(=O)/C=C/c1ccc(c(c1/C(=C\c1ccc(c(c1)O)O)/C(=O)O)O)O 4.116430 21.308321 98.028520 150.656600 93.9121 129.348 TBPS_with_dialcohol_dia_044 TBPS dialcohol 2 44 dia 1 none 23.99596 19.85284 23.10750 0.147778 1077.72 7292.79 0.76965 5.20813 0.1013 0.685485 OC(=O)/C=C/c1ccc(c(c1/C(=C\c1ccc(c(c1)O)O)/C(=O)O)O)O 2.070700 11.359587 63.873910 110.202552 61.8032 98.843 TBPS_with_dialcohol_dia_045_02-net_max-sym TBPS dialcohol 2 45 dia 2 max-symmetry 24.99865 20.21961 24.60227 0.0987752 820.702 8308.78 0.8378 8.48188 0.0861 0.871676 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.562288 8.931908 54.027879 97.774115 52.4656 88.8422 TBPS_with_dialcohol_dia_045_02-net TBPS dialcohol 2 45 dia 2 close-packed 41.06436 32.78361 41.06436 0.0987752 577.789 5849.54 0.8582 8.68841 0.0553 0.559857 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.720353 9.621768 53.126148 92.263224 51.4058 82.6415 TBPS_with_dialcohol_dia_045_03-net_max-sym TBPS dialcohol 2 45 dia 3 max-symmetry 21.66263 20.52680 21.65620 0.148163 1229.84 8300.58 0.752275 5.07735 0.126275 0.852272 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.929498 11.093806 66.853632 119.256736 64.9241 108.163 TBPS_with_dialcohol_dia_045_03-net TBPS dialcohol 2 45 dia 3 close-packed 36.92649 28.99401 36.92649 0.148163 744.595 5025.51 0.796725 5.37736 0.065525 0.44225 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.487809 12.908976 62.947280 104.022078 60.4595 91.1131 TBPS_with_dialcohol_dia_045_04-net_max-sym TBPS dialcohol 2 45 dia 4 max-symmetry 20.27352 18.87791 20.27352 0.19755 1638.16 8292.39 0.6717 3.40014 0.15265 0.772714 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.573918 15.008781 85.438831 143.271815 82.8649 128.263 TBPS_with_dialcohol_dia_045_04-net TBPS dialcohol 2 45 dia 4 close-packed 31.66926 26.01134 31.29776 0.19755 911.798 4615.52 0.733825 3.71462 0.074425 0.376739 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.268464 16.317198 72.758415 115.888496 69.49 99.5713 TBPS_with_dialcohol_dia_045_05-net_max-sym TBPS dialcohol 2 45 dia 5 max-symmetry 20.08139 19.33527 20.08139 0.246938 1953.84 7912.25 0.590975 2.39321 0.1394 0.564514 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.649134 21.010762 103.497728 159.846673 99.8486 138.836 TBPS_with_dialcohol_dia_045_05-net TBPS dialcohol 2 45 dia 5 close-packed 26.52400 20.69437 26.01006 0.246938 1080.19 4374.35 0.674525 2.73156 0.085575 0.346544 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.095601 19.816714 82.753250 127.797097 78.6576 107.98 TBPS_with_dialcohol_dia_045_06-net_max-sym TBPS dialcohol 2 45 dia 6 max-symmetry 20.27360 18.52343 20.27360 0.296326 1971.12 6651.86 0.528025 1.78191 0.12465 0.420652 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.303177 23.896649 110.303342 164.619586 106 140.723 TBPS_with_dialcohol_dia_045_06-net TBPS dialcohol 2 45 dia 6 close-packed 23.62557 18.85879 23.56679 0.296326 1246.78 4207.48 0.6139 2.07171 0.0966 0.325993 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.059319 23.154726 92.813607 139.861336 87.7543 116.707 TBPS_with_dialcohol_dia_045_07-net_max-sym TBPS dialcohol 2 45 dia 7 max-symmetry 19.39266 18.91796 19.39266 0.345713 1834.44 5306.25 0.4862 1.40637 0.113975 0.329681 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.140616 27.114464 110.893655 160.809384 105.753 133.695 TBPS_with_dialcohol_dia_045_07-net TBPS dialcohol 2 45 dia 7 close-packed 21.28352 18.59649 21.28352 0.345713 1411.97 4084.21 0.554425 1.60371 0.10845 0.313699 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.896495 26.646293 103.362941 152.564422 97.4664 125.918 TBPS_with_dialcohol_dia_045_08-net_max-sym TBPS dialcohol 2 45 dia 8 max-symmetry 19.67735 18.52016 19.67735 0.395101 1697.58 4296.58 0.457125 1.15698 0.10795 0.273221 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 6.687692 31.672865 117.374154 164.622038 110.686 132.949 TBPS_with_dialcohol_dia_045_08-net TBPS dialcohol 2 45 dia 8 close-packed 19.43681 18.59649 19.43681 0.395101 1581.52 4002.84 0.4933 1.24854 0.114425 0.28961 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 6.899407 30.761766 115.917326 166.023083 109.018 135.261 TBPS_with_dialcohol_dia_045_09-net_max-sym TBPS dialcohol 2 45 dia 9 max-symmetry 19.11409 18.76844 19.10971 0.444489 1605.38 3611.74 0.437675 0.984671 0.101875 0.229196 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 8.519535 36.067046 124.727828 171.363088 116.208 135.296 TBPS_with_dialcohol_dia_045_09-net TBPS dialcohol 2 45 dia 9 close-packed 19.36432 18.59649 19.34043 0.444489 1615.95 3635.53 0.44005 0.990014 0.10235 0.230265 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 8.290969 35.565557 124.051002 170.762876 115.76 135.197 TBPS_with_dialcohol_dia_045 TBPS dialcohol 2 45 dia 1 none 44.36487 36.47230 44.28630 0.0493876 408.903 8279.46 0.918275 18.5932 0.04355 0.8818 O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.247490 7.034015 43.138348 79.419666 41.8909 72.3857 TBPS_with_dialcohol_dia_046_02-net_max-sym TBPS dialcohol 2 46 dia 2 max-symmetry 18.12542 15.23266 17.12578 0.165603 1186.77 7166.33 0.7492 4.52406 0.12385 0.747871 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.130348 11.969716 71.577604 125.982868 69.4473 114.013 TBPS_with_dialcohol_dia_046_02-net TBPS dialcohol 2 46 dia 2 close-packed 30.48165 24.71238 30.33849 0.165603 846.884 5113.92 0.773875 4.67306 0.07515 0.453795 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.060056 11.418064 62.702831 106.336821 60.6428 94.9188 TBPS_with_dialcohol_dia_046_03-net_max-sym TBPS dialcohol 2 46 dia 3 max-symmetry 15.33935 12.80685 15.09917 0.248405 1756.78 7072.24 0.627925 2.52783 0.17145 0.690203 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.976992 17.070888 101.533349 167.263159 98.5564 150.192 TBPS_with_dialcohol_dia_046_03-net TBPS dialcohol 2 46 dia 3 close-packed 27.48820 20.86841 27.23041 0.248405 1079.93 4347.44 0.671875 2.70475 0.087775 0.353354 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 2.733945 14.885732 73.607286 119.076597 70.8733 104.191 TBPS_with_dialcohol_dia_046_04-net_max-sym TBPS dialcohol 2 46 dia 4 max-symmetry 14.59920 11.93872 13.89460 0.331207 2238.47 6758.51 0.50715 1.53122 0.176475 0.532824 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 5.124263 29.174974 134.321225 193.579151 129.197 164.404 TBPS_with_dialcohol_dia_046_04-net TBPS dialcohol 2 46 dia 4 close-packed 21.89892 17.63146 21.58922 0.331207 1316.62 3975.21 0.56685 1.71147 0.09695 0.292717 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 3.512188 18.438452 85.296921 132.052669 81.7847 113.614 TBPS_with_dialcohol_dia_046_05-net_max-sym TBPS dialcohol 2 46 dia 5 max-symmetry 12.80232 12.02387 12.80232 0.414009 2505.65 6052.17 0.40115 0.968941 0.137925 0.333145 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 9.418034 46.963184 156.410488 203.321845 146.992 156.359 TBPS_with_dialcohol_dia_046_05-net TBPS dialcohol 2 46 dia 5 close-packed 17.51844 13.07707 16.82188 0.414009 1550.16 3744.28 0.46885 1.13246 0.106225 0.256577 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 4.205140 22.286413 97.990303 146.186460 93.7852 123.9 TBPS_with_dialcohol_dia_046_06-net_max-sym TBPS dialcohol 2 46 dia 6 max-symmetry 12.82182 11.69859 12.82182 0.49681 2348.09 4726.34 0.3138 0.631629 0.1011 0.203498 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 10.179362 47.844987 155.441318 197.831659 145.262 149.987 TBPS_with_dialcohol_dia_046_06-net TBPS dialcohol 2 46 dia 6 close-packed 15.00172 11.05532 14.64786 0.49681 1775.09 3572.97 0.369725 0.744197 0.11195 0.225337 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 5.078334 27.012027 114.094183 160.101925 109.016 133.09 TBPS_with_dialcohol_dia_046_07-net_max-sym TBPS dialcohol 2 46 dia 7 max-symmetry 12.06572 11.62739 12.06572 0.579612 1845.56 3184.14 0.265975 0.458884 0.082025 0.141517 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 6.558448 33.382347 119.822298 157.295685 113.264 123.913 TBPS_with_dialcohol_dia_046_07-net TBPS dialcohol 2 46 dia 7 close-packed 12.77486 11.05532 12.77486 0.579612 1863.39 3214.88 0.274725 0.473981 0.0869 0.149928 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 7.032842 35.520604 122.855664 159.545855 115.823 124.025 TBPS_with_dialcohol_dia_046 TBPS dialcohol 2 46 dia 1 none 33.75697 28.71780 33.75697 0.0828017 593.038 7162.14 0.8755 10.5734 0.063025 0.761155 Oc1cc2CC3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O 1.507938 8.415504 51.215117 91.984219 49.7072 83.5687 TBPS_with_dialcohol_dia_047_02-net_max-sym TBPS dialcohol 2 47 dia 2 max-symmetry 21.35219 18.06849 20.93016 0.11076 897.482 8102.92 0.81275 7.33792 0.09515 0.859063 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 1.634255 9.360001 56.711113 102.260402 55.0769 92.9004 TBPS_with_dialcohol_dia_047_02-net TBPS dialcohol 2 47 dia 2 close-packed 38.68147 30.83558 38.67250 0.11076 624.543 5638.69 0.83975 7.58169 0.059175 0.534262 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 1.894870 10.389690 56.099525 96.298012 54.2047 85.9083 TBPS_with_dialcohol_dia_047_03-net_max-sym TBPS dialcohol 2 47 dia 3 max-symmetry 19.22045 15.98780 19.22045 0.16614 1347.07 8108 0.72255 4.34903 0.140675 0.846724 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.069134 11.788513 72.109483 127.678176 70.0403 115.89 TBPS_with_dialcohol_dia_047_03-net TBPS dialcohol 2 47 dia 3 close-packed 32.81233 27.17859 32.27435 0.16614 799.848 4814.29 0.774175 4.65976 0.071275 0.429005 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.740560 14.447613 67.639350 109.656490 64.8988 95.2089 TBPS_with_dialcohol_dia_047_04-net_max-sym TBPS dialcohol 2 47 dia 4 max-symmetry 17.84888 15.79919 17.72541 0.221521 1794.79 8102.15 0.62975 2.84285 0.163325 0.737291 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 2.856008 16.619704 93.643283 153.039627 90.7873 136.42 TBPS_with_dialcohol_dia_047_04-net TBPS dialcohol 2 47 dia 4 close-packed 27.44751 24.02779 26.95529 0.221521 974.151 4397.57 0.7053 3.1839 0.082425 0.372087 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 3.666839 18.740962 79.184827 123.173976 75.518 104.433 TBPS_with_dialcohol_dia_047_05-net_max-sym TBPS dialcohol 2 47 dia 5 max-symmetry 17.89645 15.91282 17.45077 0.276901 2160.58 7802.73 0.5396 1.94871 0.13715 0.495304 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 4.417392 25.057200 115.324191 171.154940 110.907 146.098 TBPS_with_dialcohol_dia_047_05-net TBPS dialcohol 2 47 dia 5 close-packed 23.50729 18.78648 22.69497 0.276901 1151.22 4157.51 0.639175 2.30832 0.095 0.343083 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 4.646309 22.928595 91.131168 136.760179 86.4849 113.832 TBPS_with_dialcohol_dia_047_06-net_max-sym TBPS dialcohol 2 47 dia 6 max-symmetry 16.50198 15.78956 16.49593 0.332281 2038.26 6134.15 0.4728 1.42289 0.11535 0.347146 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 5.084050 27.808211 117.147919 168.407918 112.064 140.6 TBPS_with_dialcohol_dia_047_06-net TBPS dialcohol 2 47 dia 6 close-packed 21.82494 16.38194 21.82494 0.332281 1327.07 3993.82 0.57445 1.72881 0.108325 0.326004 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 5.640429 27.228871 103.221811 151.049824 97.5814 123.821 TBPS_with_dialcohol_dia_047_07-net_max-sym TBPS dialcohol 2 47 dia 7 max-symmetry 16.86966 15.47750 16.86966 0.387661 1845.92 4761.68 0.4294 1.10767 0.105075 0.271049 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 5.572642 29.672345 117.374590 165.504838 111.802 135.832 TBPS_with_dialcohol_dia_047_07-net TBPS dialcohol 2 47 dia 7 close-packed 19.11785 14.76460 19.11785 0.387661 1500.18 3869.82 0.5093 1.31378 0.116975 0.301746 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 6.701399 31.714302 116.926826 166.203780 110.225 134.489 TBPS_with_dialcohol_dia_047_08-net TBPS dialcohol 2 47 dia 8 close-packed 17.90132 14.76460 17.86117 0.443041 1637.91 3696.98 0.442625 0.999061 0.1106 0.249638 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 8.109586 37.945785 131.420169 177.745069 123.311 139.799 TBPS_with_dialcohol_dia_047 TBPS dialcohol 2 47 dia 1 none 42.05697 33.85920 41.71558 0.0553801 448.55 8099.48 0.90545 16.3497 0.04725 0.853194 C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O 1.277483 7.227474 44.390650 81.422176 43.1132 74.1947 TBPS_with_dialcohol_dia_048_02-net TBPS dialcohol 2 48 dia 2 close-packed 27.60025 18.39978 24.93982 0.176607 1245.67 7053.32 0.72935 4.12979 0.10985 0.622003 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 2.332009 12.957377 70.749922 119.111001 68.4179 106.154 TBPS_with_dialcohol_dia_048 TBPS dialcohol 2 48 dia 1 none 34.12376 28.82724 34.12376 0.0883034 690.317 7817.55 0.86 9.73915 0.069325 0.785077 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O 1.462574 8.308161 49.876675 90.188286 48.4141 81.8801 TBPS_with_dialcohol_dia_049_02-net_max-sym TBPS dialcohol 2 49 dia 2 max-symmetry 22.76890 18.50619 22.57206 0.103801 825.517 7952.9 0.832175 8.01703 0.0843 0.812132 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.569861 8.988715 54.069347 97.740440 52.4995 88.7517 TBPS_with_dialcohol_dia_049_02-net TBPS dialcohol 2 49 dia 2 close-packed 42.17316 35.06993 41.57942 0.103801 565.187 5444.92 0.853725 8.22464 0.05045 0.486027 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.566903 8.793917 50.204751 88.461499 48.6378 79.6676 TBPS_with_dialcohol_dia_049_03-net_max-sym TBPS dialcohol 2 49 dia 3 max-symmetry 20.08031 16.91360 19.76107 0.155701 1234.59 7929.21 0.74905 4.81081 0.1266 0.813095 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 1.915055 11.057302 66.756662 119.251179 64.8416 108.194 TBPS_with_dialcohol_dia_049_03-net TBPS dialcohol 2 49 dia 3 close-packed 38.22133 31.72862 38.22133 0.155701 713.496 4582.47 0.793375 5.09549 0.061025 0.391936 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.065411 10.991258 56.910207 96.291803 54.8448 85.3005 TBPS_with_dialcohol_dia_049_04-net_max-sym TBPS dialcohol 2 49 dia 4 max-symmetry 18.97125 16.46220 18.90989 0.207602 1649.49 7945.43 0.6673 3.21433 0.1666 0.802498 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.442864 14.378214 85.067342 144.072813 82.6245 129.695 TBPS_with_dialcohol_dia_049_04-net TBPS dialcohol 2 49 dia 4 close-packed 33.58563 27.54385 33.27745 0.207602 865.391 4168.52 0.73115 3.52189 0.0693 0.333812 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 2.506336 13.361036 63.580525 104.259862 61.0742 90.8988 TBPS_with_dialcohol_dia_049_05-net_max-sym TBPS dialcohol 2 49 dia 5 max-symmetry 17.86286 16.16020 17.86286 0.259502 2049.71 7898.63 0.583025 2.24671 0.159075 0.613001 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.777242 21.868608 105.735271 161.476044 101.958 139.607 TBPS_with_dialcohol_dia_049_05-net TBPS dialcohol 2 49 dia 5 close-packed 28.36924 22.47500 27.93192 0.259502 1016.14 3915.73 0.668025 2.57426 0.077875 0.300094 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.002952 15.721784 70.321010 111.976429 67.3181 96.2546 TBPS_with_dialcohol_dia_049_06-net_max-sym TBPS dialcohol 2 49 dia 6 max-symmetry 17.60214 15.91064 17.35678 0.311403 2217.13 7119.84 0.5069 1.6278 0.124025 0.398279 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.359996 28.822865 119.313116 172.468942 113.953 143.646 TBPS_with_dialcohol_dia_049_06-net TBPS dialcohol 2 49 dia 6 close-packed 22.93823 18.43155 22.91093 0.311403 1165.96 3744.21 0.6063 1.947 0.086425 0.277535 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 3.537002 18.068896 77.164330 119.956824 73.6273 101.888 TBPS_with_dialcohol_dia_049_07-net_max-sym TBPS dialcohol 2 49 dia 7 max-symmetry 17.19382 15.84925 17.18270 0.363303 2044.81 5628.38 0.45235 1.2451 0.108375 0.298305 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.610323 28.629758 112.772863 161.901780 107.163 133.272 TBPS_with_dialcohol_dia_049_07-net TBPS dialcohol 2 49 dia 7 close-packed 20.09858 15.29847 20.08139 0.363303 1317.86 3627.43 0.54785 1.50797 0.094625 0.260458 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.067676 20.517826 84.189722 128.415108 80.122 107.897 TBPS_with_dialcohol_dia_049_08-net_max-sym TBPS dialcohol 2 49 dia 8 max-symmetry 16.70835 15.98039 16.70834 0.415203 1832.86 4414.36 0.4157 1.0012 0.09605 0.231332 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.451993 27.145619 105.623838 152.274636 100.172 125.129 TBPS_with_dialcohol_dia_049_08-net TBPS dialcohol 2 49 dia 8 close-packed 19.22251 15.29847 18.80506 0.415203 1467.83 3535.21 0.487425 1.17394 0.105075 0.253069 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 4.540300 22.985001 92.211384 137.885984 87.6711 114.901 TBPS_with_dialcohol_dia_049_09-net_max-sym TBPS dialcohol 2 49 dia 9 max-symmetry 16.45436 15.95038 16.45436 0.467104 1640.96 3513.05 0.392625 0.840552 0.091025 0.194871 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.157544 25.913162 98.036615 139.806652 92.8791 113.893 TBPS_with_dialcohol_dia_049_09-net TBPS dialcohol 2 49 dia 9 close-packed 18.14044 15.29847 17.71929 0.467104 1619.11 3466.28 0.424375 0.908524 0.10255 0.219544 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.433995 26.900417 102.176310 145.497074 96.7423 118.597 TBPS_with_dialcohol_dia_049_10-net_max-sym TBPS dialcohol 2 49 dia 10 max-symmetry 16.37931 16.04492 16.37931 0.519004 1519.67 2928.04 0.3776 0.727547 0.087025 0.167677 O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O 5.939804 28.381460 99.871889 139.106949 93.9321 110.725 TBPS_with_dialcohol_dia_049 TBPS di