66653346 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 16 16 16 6 7 15 16 14 25 14 15 10 14 17 8 11 9 18 12 15 19 20 21 13 22 13 23 24 26 27 28 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 1 10 14 17 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 1.8048 -2.199 3.5145 2.8481 -3.9426 2.4474 0.4853 -0.4413 -1.7934 3.5928 0.0596 -2.2191 -1.2927 2.9486 -2.7595 -3.0534 1.7542 -0.0986 4.3188 3.2238 4.1215 0.7769 -3.2685 -1.6238 3.8292 -2.4659 -3.8834 -3.4267 0.93 -1.8358 -2.0697 -1.3271 -0.5551 0.0629 1.1926 0.1499 0.4196 0.8282 2.5051 1.7321 2.7748 -1.1567 -0.6675 -2.9834 -0.2769 -0.8654 1.1492 1.7343 0.2199 3.3213 1.9594 3.7967 -2.8612 -3.8288 -2.8042 -3.2212 0.4691 -0.401 -0.5507 1.4882 0.3857 -0.4645 0.2633 0.2568 0.0454 -1.1038 0.0584 -0.1595 -0.1527 0.2802 0.0385 -0.4533 -1.2451 0.4407 -0.348 -1.596 -1.8443 0.0616 -0.3286 -0.3129 -0.0642 -0.8206 -1.1431 0.5472 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F90CA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.5173 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412269415165785686 12553582 1 18339079405697526583 15375462 189 18263370333517127667 15669948 3 18337392643143759404 16752209 62 18265319617588926305 16945 1 18268708316362438361 20281475 54 18412830217566636145 20291156 8 18338801216360169927 20645477 70 17617083051447129751 20711985 365 18337108947600371933 20871998 22 18267864059173147977 21501502 16 18335708187240994868 21634736 98 18260836968933435910 21665056 4 18050567348484345293 2255824 54 17832707155298078293 23184049 29 18338224990789352960 23557571 272 18272079466726922904 23559900 14 18126559013023749570 23598291 2 17823995428545124316 23598294 1 18339088081436499777 2748010 2 18338782503288225793 3084891 72 17907849618329120281 314173 41 18266185113523266895 34934 24 18339075003287398469 352729 6 17977666407595787689 58051976 100 17970632887262175357 603831 33 18259990387792389540 6338986 31 18338504343888585003 7364860 26 17766844205550133937 81228 2 18334572443232420801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.93 6.51 3.15 0.87 1.72 0.24 -0.07 4.28 0.66 -1.72 0.32 0.62 0.16 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 619.962 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 31 90 59 95 100 111 108 10 115 119 51 118 36 96 91 63 82 64 60 92 34 19 47 110 72 13 73 54 84 39 107 104 8 66 70 85 21 40 77 67 109 69 83 37 52 116 103 18 15 48 87 68 117 62 45 25 112 14 86 81 114 33 50 24 16 5 101 57 46 38 58 27 44 56 4 121 42 61 120 17 102 7 71 74 93 6 12 79 78 41 105 55 9 11 43 28 94 113 65 3 26 53 30 88 49 76 22 98 35 23 2 32 75 29 89 80 20 106 97 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 11 -0.15 12 -0.15 13 -0.15 14 0.66 15 0.63 16 0.28 18 0.15 2 -0.43 22 0.15 23 0.15 24 0.15 25 0.5 3 -0.65 4 -0.57 5 -0.57 6 0.34 7 0.08 8 -0.15 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 14 anion 6 7 8 9 11 12 13 rings 16 1 1 0 0 0 0 0 1 1