16661702 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 43 44 45 46 17 9 9 9 7 7 7 6 6 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 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 25 25 26 20 23 23 23 10 11 13 8 12 14 27 9 10 28 11 29 30 31 32 33 34 15 35 36 37 38 39 16 17 18 19 20 40 21 41 22 23 25 42 24 24 43 26 44 27 26 45 46 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 8 6 9 10 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 43 44 45 46 -3.7379 0.8513 2.1464 -0.0119 3.2302 0.5093 -6.2378 1.1571 1.9916 2.153 3.4207 1.3399 4.4484 -0.8853 1.2016 -1.5624 -1.5954 1.0452 1.2311 -2.9495 -2.9825 0.9182 1.0104 -3.6596 1.1042 0.9478 -5.0839 0.4252 1.6605 1.9136 1.7069 2.6014 3.9433 3.9811 2.4055 1.0853 5.2249 4.8443 4.2659 -1.0079 -1.0868 1.2771 -3.5202 0.7943 1.1103 0.8449 -1.814 4.407 2.8112 2.5474 -3.2066 -1.0295 -0.3941 -2.3182 -2.5855 -2.3714 -2.7401 0.1653 -3.1151 -0.9067 1.109 -1.3602 -0.3298 2.4797 0.5967 -1.2368 -0.2065 3.3383 3.0513 -0.66 1.4553 2.8261 -0.5131 -3.1309 -3.529 -1.8158 -2.8092 -1.4131 -1.7763 -3.4613 -0.0728 0.6161 -3.7619 -2.0943 -3.4626 -1.8083 0.0193 -0.4541 0.244 4.409 1.0558 3.4939 2.187 -1.1445 -1.8375 -1.8691 0.1535 -0.5311 -0.2192 -0.4686 -1.723 0.6876 -1.2196 -0.6948 0.9447 -0.4515 0.4648 0.6806 -1.5045 0.2596 1.7619 0.7598 -1.4253 1.3516 -1.1197 -0.2932 2.8538 2.6488 -0.2522 -0.3642 -2.1761 -2.4978 1.5865 0.9417 -1.2573 -1.8233 -0.7868 -1.6561 0.522 0.9943 1.9674 1.5026 -2.3992 1.9987 -2.2565 1.215 3.8639 3.4991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FE3CC600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 86.4884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17474985449589939017 11244481 83 18040996305728053858 11578080 2 13917172307128684126 11991303 11 9870592435959029018 12156800 1 17540223490086296785 12160290 23 17476655182392837670 12597179 24 8790021046674409206 12633257 1 16880725696072597577 12788726 201 17757826736817669675 13134695 92 18202276992116747707 13294875 104 17916021459155098280 133893 2 18196916963041647111 13681431 1 18341622498735714406 13965767 371 17977355525067620401 14713325 29 16320078364591763084 14856354 85 16375480397599598960 14955137 171 18059308659436641278 15420108 30 17415532532510117766 17980427 23 14907026367411832651 17980427 26 16985150721719484968 1813 80 17988368048483938214 20600515 1 18340215072265438102 20642791 239 18044689527010849566 21756936 100 16161300020512489236 23419403 2 17984391106415023768 23559900 14 18260827125148228151 283562 15 18052825736936936466 3380486 145 17483916490516606390 3729539 64 17902267643039983660 469060 322 17975708181697068802 5845 1 11826394893051924046 6442390 28 17332826335560340755 6786 2 17401235724315855018 6823239 73 17676492778472894379 81228 2 17764324842048013974 9925002 15 17833860199593599340 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 520.75 7.32 5.04 2.34 10.58 3.69 -0.86 -7.44 -0.51 -6.31 0.24 -0.4 1.44 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1112.445 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 291.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 68 76 58 78 111 95 25 104 41 51 102 81 62 92 55 9 28 56 70 82 53 103 84 73 108 49 85 114 115 80 75 18 47 63 8 57 61 26 110 116 29 109 50 113 14 90 79 16 45 48 106 60 107 54 98 46 13 83 12 66 32 72 43 91 44 39 31 6 99 38 74 11 3 93 87 86 1 17 112 101 77 4 42 59 30 15 94 97 71 20 5 105 67 37 100 34 96 52 24 23 64 7 10 35 27 65 22 69 33 89 40 88 21 36 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.27 11 0.27 12 0.51 13 0.27 14 0.1 15 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.34 20 0.18 21 -0.15 22 -0.15 23 1.16 24 0.07 25 -0.15 26 -0.15 27 0.48 3 -0.34 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.81 6 -0.84 7 -0.56 8 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 cation 1 6 cation 1 7 acceptor 5 5 8 9 10 11 rings 6 14 16 17 20 21 24 rings 6 15 18 19 22 25 26 rings 27 1 1 0 0 0 0 0 1 1