60196364 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 9 9 9 9 9 9 9 8 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 1 2 3 4 5 6 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 25 25 25 26 26 26 28 28 29 29 29 30 30 31 31 32 32 33 33 35 22 36 36 36 37 37 37 19 24 19 26 34 16 23 25 27 34 14 27 34 16 17 18 38 19 39 21 42 43 20 40 41 44 22 45 46 22 47 48 49 24 50 51 52 53 27 54 55 28 29 56 30 31 57 58 59 32 60 33 61 35 37 35 36 62 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 16 11 15 19 39 1 1 19 8 16 9 44 2 1 26 9 28 29 56 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 0.3803 -3.0074 -5.0945 -4.3104 -4.6272 -5.513 -6.297 1.0515 0.3585 7.6031 3.0762 5.3648 5.7589 6.9041 1.2746 1.6976 -0.1515 2.2626 0.6489 1.8374 -0.5802 0.4122 3.3868 2.3392 3.3929 -0.6335 4.8492 -1.9997 -0.3818 -2.9033 -2.3579 -4.1651 -3.6197 6.7008 -4.5233 -4.0022 -5.1317 1.2554 1.7221 3.2747 2.3278 -0.2214 -0.884 -0.2723 2.5249 1.9181 -0.6751 -1.568 0.1128 3.3983 4.3875 2.5736 2.3122 2.8285 3.2365 -0.5765 -0.3255 -1.1602 0.5857 -2.6185 -1.6486 -5.507 4.5624 1.5284 0.9357 2.4639 -2.549 -0.5633 -2.0925 -2.118 -1.0124 -1.8537 -0.1751 -1.3894 0.4205 -0.0357 1.5669 0.2235 1.9306 2.6728 -0.8809 4.0324 3.2892 4.3854 -1.4861 -2.5398 -0.1335 -2.0016 -0.4076 -1.3622 -2.6708 -1.7541 -0.3794 -1.1631 0.2115 -1.1562 -0.1804 1.2626 -1.5813 1.4967 0.3562 2.4621 2.7384 1.9451 1.2055 -0.6209 4.7984 4.023 3.2268 3.5399 5.3344 -1.354 -1.8551 -3.4709 -2.7737 -0.8596 0.8556 -2.8098 -1.942 -3.4026 -3.1854 -2.519 -0.0664 0.2806 2.2603 -3.2823 -3.1385 -1.8143 2.3863 2.3937 1.0705 1.5984 -0.3826 -1.5377 0.9083 -1.3073 -0.0354 -0.3046 0.6621 1.2658 1.096 1.0564 1.0042 0.5036 0.5438 0.9089 1.4953 1.156 -0.5168 -0.6117 -0.6477 -0.542 -1.9582 0.4457 -1.4647 0.5106 -1.3998 -1.0907 -0.4121 -2.3865 1.5668 -0.4335 2.3585 0.6967 2.1504 2.1911 0.7338 1.5352 0.8795 -0.5899 -0.547 0.9469 0.4528 2.586 1.2508 1.6824 0.0864 -1.1095 -0.9561 0.1279 -2.7742 -2.1978 -1.9449 1.1635 -2.2262 -0.3614 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396860C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17894912940451768209 10190206 1 18339369557394002582 10290309 65 18187645739531941987 10366900 7 17968082167000652707 11445158 3 18057337277973986551 12156800 1 17768010533963275509 12293681 160 18335696118783372008 12553582 1 18342167847965527872 12633046 712 17460285859426480315 12788726 201 18198893713545088100 13583140 156 18261376872156033731 13590594 115 18271537458702020184 13673619 4 18115035211619519939 13782708 43 18188494712499780299 14363568 33 18340206409226413161 14787075 74 12973882641570439406 14955137 171 18270130122346461042 15021287 119 18060146478611782171 15081414 286 18199464540563853104 15183329 4 17989487399166963318 15238133 3 18044630062971948810 15276724 80 18131357410590132544 15444296 9 17130722578387289790 15721738 202 17023195962812506101 16067689 391 17842835517485463606 19301676 85 15970496777303668414 21792961 116 18334292025033864434 21987440 362 15048117778336636563 23536364 44 18409168775358968948 23558518 356 17476348405747773559 24771750 20 17688882247425845756 340366 18 17988080127135589942 469060 322 17604161337162112932 5081480 168 18272933868518118416 508180 173 18058143087122652765 513202 73 17702109067248567390 5252454 2 17837205249062608321 6086070 43 18268686429383100255 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.99 14.3 4.47 2.47 9.95 6.31 -1.05 -8.73 -3.95 0.77 1.65 -3.63 -0.06 3.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1445.139 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 83 65 82 20 45 64 92 69 88 57 16 72 98 50 51 21 55 76 75 42 95 74 30 91 27 99 37 94 56 43 44 19 63 78 6 22 25 4 52 79 100 38 97 90 47 33 29 86 77 87 40 26 62 93 15 48 101 53 73 28 58 61 84 66 24 17 12 71 60 32 54 35 80 36 89 49 13 3 31 41 18 9 81 23 2 34 70 59 85 46 68 7 14 10 39 5 67 96 11 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.34 10 -0.57 11 -0.81 12 -0.66 13 -0.21 14 -0.21 16 0.27 19 0.56 2 -0.34 22 0.34 23 0.27 24 0.28 25 0.33 26 0.42 27 0.6 28 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.14 34 0.99 35 -0.15 36 1.16 37 1.16 4 -0.34 5 -0.34 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.56 9 -0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 10 acceptor 1 11 cation 1 12 donor 1 14 donor 1 8 acceptor 1 9 acceptor 5 12 13 14 27 34 rings 6 15 17 18 20 21 22 rings 6 28 30 31 32 33 35 rings 6 8 11 16 19 23 24 rings 37 3 3 0 0 0 0 0 1 1