3343 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 22 9 37 17 41 18 42 21 43 6 8 28 7 10 23 11 24 25 9 26 27 12 29 30 31 32 13 14 15 16 19 33 20 34 18 35 17 36 22 22 21 38 21 39 40 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 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 6 5 7 10 23 3 1 9 1 8 12 29 3 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 -2.2513 -5.0411 -6.4399 7.5613 0.2456 1.4535 2.6984 -0.9468 -2.2136 1.4241 3.9998 -3.4649 4.541 4.6283 -4.3777 -3.6699 -4.8234 -5.5312 5.7433 5.8306 6.3882 -5.7543 1.4605 2.6462 2.7091 -0.9886 -0.9492 0.2508 -2.2021 0.6526 2.3495 1.2853 4.0449 4.2083 -4.21 -2.9604 -1.4242 6.1669 6.3291 -6.6514 -4.2973 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18201449077251956893 106641 1 15482671312764127599 11089746 13 10735875058672650998 11315181 36 18411982494650273029 11524674 6 18413108364213406535 117890 112 13973963208137654564 12166972 35 18040156223685357524 12596602 18 18202001057790170402 12616971 3 17894920658745232469 13167372 99 16343708690543505928 13533116 47 17060063593379009798 13668630 136 14996005428168441264 13862211 1 17822008730833887622 1420 363 16950004733425952536 14251764 18 18260830427988121718 14528608 73 8574714589761244700 14849402 71 18269273642097971592 15048467 5 13542462068729390568 15142383 8 17275385366034833792 15183329 4 16515401880690763586 15188451 53 18339356482928348327 15326921 28 18050003290905252401 15348495 7 18130786810429363528 15716309 27 17967254195383044424 17093844 174 17846776300382058201 17349148 13 17095528387438761532 17780758 139 18413672418204946753 17844677 252 17967814942388034844 17857418 61 17603861217473563026 17913733 40 17275112720915226711 18222031 100 16660358208226124524 18927931 339 16660364775399716655 20028762 73 18334011735310144842 20281389 69 14979959159456447961 21130935 74 18342458153664758266 21150785 3 11530488826400508544 21623969 137 17846500344285706110 220451 1 18261116266071518702 22061861 79 14345791660471709858 22289505 5 10665225943884248574 23035841 295 18186523197982471691 23081809 10 18260555566459447285 23198884 109 9871753490220719881 23402539 116 16588021308038108005 23516275 100 9222359876764211150 23522609 53 17824576060405040189 23559900 14 18268423719851709009 2748736 6 12823297892447622074 2767999 5 13326854422375091912 29717793 49 15140676960870371814 300161 21 14476957883238855516 312425 54 18342462521313779747 328310 630 13182732693027290466 34797466 226 12252193969316073006 351380 3 17385724703060201000 3663271 9 18342458183549674832 465052 167 17095527279906878574 5104073 3 18339368585988063017 5364581 5 17845084254707898225 543368 44 11887957653245538499 559249 180 18260267460960475631 7495541 125 18409729607930605436 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 20.33 1.67 1.32 9.19 0.83 0.12 3.84 -9.28 -2.11 -0.1 0.09 -0.34 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.348 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 20 50 78 100 82 64 129 77 46 44 43 107 80 122 30 18 85 6 75 21 124 96 104 130 118 76 59 65 40 8 32 128 42 63 25 13 22 73 120 45 108 52 60 35 74 126 51 102 84 99 28 36 70 112 101 29 49 24 105 116 72 110 98 23 12 61 91 86 54 47 69 93 111 103 26 57 10 4 117 71 16 62 127 67 66 34 55 113 123 31 88 1 68 41 53 19 39 15 33 83 94 14 38 106 92 79 109 37 121 90 7 119 9 95 81 114 17 58 125 5 48 87 27 11 115 89 97 3 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.68 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.15 28 0.36 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.45 42 0.45 43 0.45 5 -0.9 6 0.27 7 0.14 8 0.27 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 11 13 14 19 20 21 rings 6 12 15 16 17 18 22 rings 22 2 0 2 0 0 0 0 1 10