6603901 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 8 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 20 21 21 22 22 22 23 23 24 24 25 25 26 27 28 28 28 10 14 12 45 19 21 20 25 28 29 55 29 9 10 12 11 30 31 16 18 32 33 13 17 20 15 34 35 19 36 37 17 38 39 40 41 42 43 44 22 23 24 46 47 48 26 49 27 50 26 27 51 52 29 53 54 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 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 48 49 50 51 52 53 54 55 -2.4612 -1.43 0.1895 -2.5368 4.2313 5.6948 5.1981 -1.9306 -1.0291 -2.6099 -1.7725 -2.0937 -2.9354 -2.5966 -1.7525 -3.4507 -3.6138 -0.8428 -0.2807 -3.1215 1.1948 -4.0455 2.1099 1.2886 3.2334 3.1328 2.3113 4.7074 5.2114 -0.581 -0.161 -2.5814 -2.2437 -2.2772 -3.6486 -2.1019 -1.8811 -4.0228 -4.2842 -1.3991 -0.3831 -0.0446 -0.17 0.2857 -1.1932 -3.683 -5.0692 -4.0478 2.0881 0.5713 3.8495 2.3842 3.9051 5.535 6.0313 2.0259 -2.6262 3.3805 -4.2272 -0.3615 -2.4995 -2.8918 -0.2996 0.0095 0.7246 -0.0259 -1.6177 -1.9039 3.0268 4.238 0.4458 -0.8721 0.2565 3.8857 -3.2727 2.4501 -3.5653 2.483 1.483 0.5625 1.5359 0.5359 -0.7322 -2.1484 1.0021 -0.661 0.715 -1.0047 2.6717 3.33 4.6574 5.0022 1.2126 -1.0468 0.2296 1.2453 -0.4905 3.1651 4.7901 -2.3686 -3.0651 -3.2649 -4.6432 3.2456 1.4581 1.6109 -0.2206 -0.7055 -0.0714 -3.4209 0.6293 1.0862 -1.1096 -0.5398 -0.9024 1.5791 -0.6089 0.8765 2.0287 0.2255 3.3696 0.4504 -0.6245 -0.3707 -0.006 -0.8471 -1.2733 4.5391 0.1324 -1.087 -1.0583 -2.2625 -0.0123 -2.0524 -0.9536 0.0402 -2 0.3906 0.3607 1.8948 2.0456 3.3689 3.5188 -1.3591 -0.4287 0.9446 -0.7813 -1.3603 -2.1088 5.4813 4.4437 4.5937 0.9512 0.3829 1.9904 -3.1643 -2.0248 -2.4545 0.7602 -2.8678 0.8528 -2.7764 1.1385 0.6686 1.5878 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C47D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.886 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18266161869767117989 10764073 3 17462041763107512969 11578080 2 16770147902241429897 12156800 1 16693234580616982509 12633257 1 17988095374327740272 14114206 34 17095518444869195332 14659021 117 18336252484335903704 14844126 61 18264489494726200152 14918310 93 13780623244846691601 15968369 26 16971914946705296415 16728300 4 17679871409921491033 19315092 285 17701815716381171824 19930381 70 17689432007185735871 20621476 51 18412539895105034686 20775530 9 18199198471122590902 23569914 152 17981846953422761887 23728640 28 18266187136300090273 238 59 17109601320331299901 3383291 50 18195244412761138509 4017518 198 17690837865914413030 463206 1 18335701705871776543 484985 159 18119792639403274054 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.72 9.4 5.59 2.88 12.52 0.6 4.06 -10.95 -2.01 -1.96 -1.88 -1.44 -0.38 -2.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1161.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 49 110 69 90 74 38 101 108 41 107 57 6 77 121 55 20 56 12 37 47 11 45 63 89 95 25 111 16 34 60 67 13 23 5 53 68 39 122 54 1 112 33 43 50 8 59 87 85 27 88 70 10 44 66 21 40 31 30 62 119 94 26 58 80 100 18 78 61 29 114 22 102 92 113 104 46 109 24 76 19 14 106 7 64 83 97 28 35 91 52 116 118 86 36 51 17 115 120 96 105 79 15 4 48 99 42 71 98 75 117 65 72 9 82 93 81 73 84 32 103 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.36 10 0.08 12 0.08 13 0.09 14 0.28 16 -0.15 17 -0.15 19 0.28 2 -0.53 20 0.42 21 0.08 22 0.06 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.34 29 0.66 3 -0.36 38 0.15 39 0.15 4 -0.57 45 0.45 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 55 0.5 6 -0.65 7 -0.57 8 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 18 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 29 anion 6 21 23 24 25 26 27 rings 6 8 10 12 13 16 17 rings 29 0 0 0 0 0 0 0 1 9