55374241 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 9 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 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 3 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 13 15 15 15 16 16 17 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 14 18 20 21 14 7 8 9 8 10 10 12 11 14 27 28 13 15 29 30 16 31 19 32 33 34 35 19 38 18 20 36 37 39 40 41 42 43 22 23 24 44 25 45 26 46 26 47 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 4.5519 -2.6422 -0.098 -3.1201 -1.4455 0.1041 -0.2802 -1.1648 -2.7381 0.6721 -2.202 0.0136 2.0015 -2.8631 -1.6155 1.3417 -2.4607 -2.7267 2.3197 -1.0885 1.061 1.5222 1.7789 2.7013 2.9582 3.4194 -2.8731 -3.5408 -2.8748 -2.8068 -0.7426 2.7687 -1.0429 -2.4191 -0.9496 -3.2193 -2.5421 1.6175 -2.0042 -3.7346 3.3439 -0.9385 -1.0498 1.0093 1.4232 3.0639 3.5166 -0.3089 -0.7906 -3.1254 0.2548 1.6784 1.6552 2.0541 1.4512 1.5478 2.032 1.0273 2.4007 2.3732 0.2923 0.5304 2.7374 -3.1727 -2.065 2.7246 -3.0426 -2.4233 -2.2075 -1.9247 -1.4933 -1.2105 -0.9948 2.4177 1.5811 1.8677 0.215 2.4109 2.3654 1.3188 0.2156 -0.3246 -3.141 -4.1385 3.0134 -2.1069 -2.1898 2.9897 -3.8645 -2.0923 -2.6026 -2.0881 -1.3291 -0.8206 -0.3694 0.4518 0.4651 2.4517 -0.2081 -1.8012 0.4093 -1.5267 0.4262 -0.6059 -2.49 1.7286 -0.3053 1.256 -3.8148 2.01 0.0901 1.0976 1.0126 -0.5503 0.2571 -1.0415 1.3441 -1.2533 1.1325 -0.1661 1.0788 -0.3151 -2.6967 -2.0723 2.5053 -1.0729 -4.3149 -4.488 -3.6542 -0.7004 0.6017 3.0248 1.921 1.5106 1.2621 -1.2597 -1.0979 -1.9134 2.3576 -2.2637 1.9784 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034CF1A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.2903 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16966305809937938268 11578080 2 18187355567124520781 12156800 1 7844818857817126690 12422481 6 18051112972930046512 12539773 59 15536406249008378424 12596599 1 16843573051882272892 13122387 1 18339368456838318202 19930381 70 17762902061485574243 20691752 17 17532371057277053803 20905425 154 18052834824765292934 23419403 2 18124293141942401478 238 59 18049686738212080237 35225 105 16973094189809555509 469060 322 16953133917991626478 6287921 2 17985843737401032834 70251023 43 16976441120954230599 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.22 5.22 4.51 2.56 1.64 1.34 1.82 1.46 -0.74 0.56 -1.03 -1.86 -1.16 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1068.36 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.5 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 59 26 34 29 79 22 37 25 11 42 75 14 7 18 84 41 2 9 12 67 56 89 33 21 3 82 65 16 64 63 39 10 68 76 61 81 47 73 13 19 28 31 46 27 48 23 32 69 85 40 17 74 38 57 60 35 30 24 4 52 70 58 49 6 78 53 88 15 86 72 51 50 71 83 45 20 87 43 36 62 90 66 80 77 8 44 5 55 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 0.23 11 0.18 12 -0.15 13 -0.15 14 0.66 16 -0.15 18 0.28 19 -0.15 2 -0.43 20 0.28 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.36 31 0.15 32 0.15 38 0.15 4 -0.57 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.05 6 -0.57 7 -0.15 8 0.01 9 0.32 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 8 cation 5 5 6 7 8 10 rings 6 21 22 23 24 25 26 rings 6 7 10 12 13 16 19 rings 26 0 0 0 0 0 0 0 1 2