44397757 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 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 12 13 9 30 10 31 11 32 14 34 7 13 15 8 16 10 11 23 13 24 12 25 14 27 26 28 29 16 33 17 18 19 20 35 21 36 22 37 22 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 9 2 10 11 23 3 1 10 3 9 13 24 3 1 11 4 9 12 25 3 1 12 1 11 14 27 3 1 13 1 6 10 26 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 -1.871 -4.1933 -1.5075 -5.3682 -2.8793 0.0062 0.5651 1.8827 -3.6036 -2.0863 -3.957 -3.2876 -1.5016 -3.5326 0.9477 2.1336 3.4363 3.6429 4.5022 4.9154 5.7748 5.9812 -4.0197 -1.8286 -3.6099 -1.861 -3.665 -3.1108 -4.5998 -3.9675 -1.8812 -5.7543 0.6947 -3.0446 2.8366 4.3638 5.0772 6.6048 6.9721 -0.7951 1.8576 1.0693 -0.3945 -3.1518 0.7051 1.6498 1.5203 1.2656 1.4503 -0.226 -1.0015 0.5792 -2.5024 -0.0536 0.4815 0.031 -0.5442 0.1662 -0.9842 -0.2737 -0.8491 1.7748 2.5003 -0.6275 0.9121 -0.6725 -2.8943 -2.7398 2.8035 1.6494 0.1113 -0.8686 -4.105 -0.6541 0.6083 -1.4299 -0.1692 -1.1914 0.3198 0.4355 -1.8834 -0.731 1.3089 0.5946 1.3684 1.2592 -0.7214 -0.6358 -0.7892 0.3518 0.4946 0.2335 -0.03 0.4064 0.0341 -1.2197 0.9235 -1.5841 0.5591 -0.6948 -1.5985 -0.4535 -1.7498 1.4776 1.3292 -0.6982 0.2758 0.4282 -2.5685 -1.4663 -0.694 1.2116 -1.9407 1.9073 -2.5613 1.2517 -0.9786 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A574BD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.6728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10803635 8 18187922850467548799 11128504 68 16732706064654056196 11796584 16 18335983082697144914 12236239 1 16225762999815244685 12403259 118 10159693573886112178 12596602 18 14692563347053585110 12616971 3 16443063885597114558 12623949 98 17696490841497779111 12670546 177 18260274057655754764 12788726 201 17773034142355242041 12892183 10 11815625172236277404 13402501 40 18343304781475269759 13544592 145 18411694422387433553 13544653 18 17346601855131198496 13675066 3 17775278374631599888 13685833 64 17846778516041935431 14251751 18 18336830887481520158 14251764 30 17098357573061202827 14386348 63 18131350804376394038 14617045 38 18335141981802720147 14849402 71 13757486982975978242 14910302 57 18188489060839452278 15788980 27 17775563126710477396 17844677 252 17561647654922258032 17870717 6 18409173198874622991 193927 3 17917161550034605612 200 152 16988839462654668432 20325693 3 18040718056677535109 20374829 77 18408881862531570883 20645477 70 17704067391888764068 20681677 155 18338235968710028393 20693207 138 18337667611160704956 20871999 31 18260554428583068872 21033650 10 17606417449455084492 21065201 7 18335692854191528104 21623969 137 17561365089261068678 221490 88 18269557298553129720 22849339 104 18260559951816994963 23175994 123 18060419127140627313 23402539 116 16515402963059275916 23557571 272 18410853235768165084 23559900 14 18337101384131555625 239999 70 18202281403918501258 25122255 55 18200884976669813262 26918003 58 18202281377726665448 2838139 119 16009041618098868182 3004659 81 18411420592795342636 314194 84 17275383210034837726 3633792 109 14189019895776479645 4073 2 18343305851517543338 474 4 14129068002032412052 4921388 177 18260833708742008875 5104073 3 18201718466343548192 5283173 99 18200592476132265000 542803 24 16081089251458906308 574716 61 16805895111696434174 58051976 100 18260545640832249814 59755656 215 18409726249108093247 59755656 520 18337671915619892305 602551 16 18260827120425765634 7495541 125 18408884070930900372 9709674 26 18269267044626219235 9862886 166 18408887360823101666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.46 13.08 2.03 1.34 9.69 1.14 0.25 3.89 2.35 -2.91 -0.66 0.49 -0.02 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.562 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 127 132 97 3 117 32 110 17 72 114 84 119 31 35 25 82 28 56 53 98 112 59 65 36 69 70 107 121 5 50 64 37 27 85 42 57 4 18 122 40 129 61 6 23 51 86 115 92 80 111 99 20 12 128 83 47 55 73 102 90 71 30 7 104 87 62 74 15 39 116 75 95 21 126 24 123 101 63 100 48 120 2 52 34 131 29 9 81 130 67 14 88 19 54 44 78 16 41 49 94 79 33 45 105 46 106 26 13 93 22 109 124 38 91 76 125 68 58 8 118 108 96 60 113 66 10 11 77 89 103 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.54 14 0.28 15 -0.3 16 0.17 17 0.05 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.68 5 -0.68 6 0.31 7 -0.42 8 -0.23 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 6 7 8 15 16 rings 6 1 9 10 11 12 13 rings 6 17 18 19 20 21 22 rings 22 5 0 5 0 0 0 0 1 1