60193049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 4 5 6 16 25 12 35 9 10 13 9 10 11 26 12 27 13 28 14 15 29 30 17 18 19 31 32 33 34 20 36 21 22 20 37 38 23 39 24 40 25 41 25 42 2 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 8 9 11 10 26 2 1 9 6 8 12 27 1 1 10 6 8 13 28 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -4.0508 4.7712 -1.0781 -3.7911 -4.9346 -2.5518 -0.9162 -0.4857 -1.8244 -1.249 0.1961 -2.072 -1.0643 1.5618 -0.5874 -4.604 2.1439 2.3937 -0.0054 1.3603 2.5705 3.0199 3.3738 3.8232 4.0003 0.2145 -2.1148 -1.1624 -3.0509 -2.0081 -1.6568 -5.6073 -3.9322 -4.6398 -1.2642 3.2068 -0.6162 1.8131 2.0959 2.892 3.5127 4.3107 -0.9763 -3.0696 -1.567 -2.2935 -0.772 -0.214 0.7195 -0.0804 -0.209 -0.5901 1.3149 -1.464 0.1369 1.438 2.4565 0.0598 2.7026 0.2678 3.7212 3.8442 -0.2754 -0.3166 -1.4026 -1.4439 -1.9868 -0.8448 0.654 -1.6767 -1.4392 -2.3689 2.4083 -0.267 -0.0502 1.0948 -2.3791 2.818 4.6106 4.829 0.1703 0.0935 -1.8251 -1.8994 0.3605 0.4972 -3.1065 0.897 -0.7653 0.0271 2.9146 -0.5487 -1.2922 0.6838 -0.4452 -2.0942 1.9222 -0.1895 -0.6139 1.6897 -0.1022 -0.0112 -0.5268 -0.271 1.2615 -1.112 1.4332 -0.9403 0.3322 -0.9132 -1.9014 0.8153 -2.5822 -1.4809 -0.7879 1.9729 2.5416 1.3447 -3.6079 0.097 -0.6518 -0.2016 2.1319 -2.1111 2.4239 -1.7972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396791900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17171810481514043796 11578080 2 17701224088815837321 11640471 11 17698458950305468097 11725454 13 13757792543142041355 12107183 9 18339373963777383977 12363563 72 18334575703254581194 12422481 6 17985847934090048217 12553582 1 18411974763540530550 12633257 1 18337402582246786587 12788726 201 18044672909692534552 13140716 1 18267298738609126600 13533116 47 18118129289196661515 13583140 156 18120942973647861095 13911987 19 17680456591227419732 14866123 147 17903353710908406425 15042514 8 18048881784279623260 17349148 13 17918003793216452655 17492 89 18265622168128979459 17818456 19 17917163718935646513 1813 80 18342741797425288998 20832881 197 18113902628532542313 21033648 29 16916511332979716459 21731516 1 18411132520400751364 23419403 2 16122119778264661308 23526113 38 17458630063734558456 23559900 14 18336262457128490019 23598288 3 18192998106543045116 23598291 2 18057322992701477645 23728640 28 17689142423411107354 3286 77 18040431126918473563 3421961 26 18337110158949876576 394222 165 17841163451745475024 463206 1 18113615672951754994 484985 159 17681828501954391466 621550 5 17386012762559289549 7097593 13 18197500829743794813 7970288 3 18336263453393156394 81228 2 18120637047238341332 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.49 7.95 3.58 2.08 2.83 3.43 0.09 -7.23 -1.46 -3.09 0.51 1.31 -0.88 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.578 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 13 12 2 14 6 10 11 9 7 3 4 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 0.49 11 -0.11 12 0.28 13 0.38 15 -0.15 16 0.11 17 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 -0.68 31 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.65 6 -0.75 7 -0.56 8 0.11 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 19 20 rings 6 18 21 22 23 24 25 rings 25 3 3 0 0 0 0 0 1 1