51753228 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 8 8 8 7 7 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 9 16 27 11 6 8 11 9 13 32 7 9 28 10 12 16 29 30 14 20 18 19 31 15 33 34 17 35 21 36 37 22 19 23 24 38 39 40 41 42 43 25 44 45 26 46 47 48 49 50 51 52 53 54 55 27 56 57 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 2 1 1 6 4 7 9 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 47 48 49 50 51 52 53 54 55 56 57 1.2661 -2.0559 -2.7805 -1.0757 2.4438 0.0889 0.2539 -1.4344 1.3118 -0.3914 -1.7949 1.0654 3.7262 -0.2254 4.5813 -2.4378 0.5862 -1.2959 1.2316 -1.2649 4.8548 -3.7124 0.7646 -2.1238 5.6575 -4.1411 -3.098 0.0198 -1.9379 -0.5666 1.579 2.3791 3.5654 4.2331 -0.7247 5.5314 4.0744 -0.2559 -1.358 1.8667 -0.6568 -1.995 -1.8399 5.4074 3.919 -4.2676 1.575 -0.1538 1.0045 -2.0947 -1.7377 -3.1713 5.1132 5.8509 6.6213 -5.091 -2.9471 2.3393 -1.8412 2.9187 1.3937 1.5051 0.9932 -0.508 0.4861 1.6796 -1.2712 2.5634 -1.1295 2.0904 -2.656 1.1784 -0.5416 -3.2775 3.4069 -2.5143 -0.628 -0.1769 -0.4543 -4.7579 4.6648 -1.086 -1.7857 -2.5917 1.3724 1.0882 0.0726 -0.5769 0.9542 3.0463 2.2949 -3.255 1.6803 1.0181 3.6968 2.815 -2.9864 -0.0737 0.0485 -1.3739 -0.0282 -0.6824 0.452 -5.0271 -5.258 -5.1468 5.3068 5.2372 4.418 -1.2844 -2.0447 -0.6342 -2.1165 -3.661 -1.2352 -1.1445 -0.7722 -0.3878 0.5848 0.3981 0.4448 -1.4707 -0.1987 1.4177 -0.1205 -0.5044 0.2663 1.4412 -0.6072 -1.0335 0.4922 1.0443 -0.4807 2.4442 0.049 -0.5235 0.5176 1.2547 -0.8685 -0.307 -0.7003 1.4208 -2.2395 -1.987 -1.2858 1.4358 -0.2437 1.2153 2.1991 -0.8254 -1.5671 0.8688 1.9631 -1.2256 3.1664 1.9913 3.0044 0.984 0.306 -0.33 1.2022 0.8436 -0.4778 0.3681 2.1039 1.4571 -1.7974 -0.3773 -1.1236 0.0871 -0.7246 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315B10C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18191333540396094371 10693767 8 17913750967718419839 12035758 1 17832985318796871675 12788726 201 18339077206948629776 13140716 1 18411418457743091299 13149001 5 17617085245747623885 14178342 30 18195788696950377920 14251751 93 18340764858412674380 14955137 171 18193566790409863451 15209289 33 18193269926243376303 15439362 3 17548122786165433301 16752209 62 18335699464489022880 16945 1 18338221675174924639 19591789 44 18120366811784849519 22907989 373 18044966659849457276 23419403 2 17180574327768318632 23558518 356 18338809904973456484 23559900 14 18120939671024408108 283562 15 18411133658097995465 3027735 51 18412548695414078074 59755656 215 18410005499391608077 9709674 26 18266740363090923948 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 7.25 5.56 1.46 9.31 0.75 0.53 0.43 -2.48 -2.48 1.62 -0.68 -0.09 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 2 73 85 94 110 24 109 98 105 101 88 68 122 84 49 112 70 29 27 37 39 103 52 8 114 108 126 76 44 28 111 54 99 124 12 69 120 18 119 32 123 7 48 83 102 62 89 4 35 67 42 117 21 58 16 80 97 40 91 65 121 113 53 51 9 17 13 116 96 92 31 60 75 43 55 50 14 15 95 107 93 6 118 82 23 74 34 20 125 104 11 10 3 81 30 63 61 87 36 47 57 45 90 115 46 78 19 77 72 59 79 25 106 22 64 71 100 41 33 26 1 56 5 66 86 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 0.3 14 -0.15 16 -0.04 17 -0.14 18 0.06 19 -0.15 2 -0.28 20 0.14 22 -0.15 23 0.14 26 -0.15 27 -0.01 3 -0.57 31 0.15 32 0.37 35 0.15 4 -0.66 40 0.15 46 0.15 5 -0.73 56 0.15 57 0.15 6 0.5 7 -0.14 8 0.48 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 5 donor 5 2 16 22 26 27 rings 6 7 10 12 14 17 19 rings 27 1 1 0 0 0 0 0 1 2