62495 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 8 8 8 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 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 12 11 37 12 7 9 10 6 7 25 8 26 27 28 29 9 30 31 32 33 34 35 36 12 13 14 15 17 16 18 19 38 20 39 21 40 22 41 23 42 24 43 23 44 24 45 46 47 1 1 1 1 2 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 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 5 1 6 7 25 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 44 45 46 47 -1.2076 1.2575 -0.3082 -4.2251 -2.5028 -3.5069 -2.8555 -4.9293 -5.203 -4.5292 1.1564 -0.1777 1.1129 2.3605 0.4506 2.5088 1.7377 3.2466 0.4108 3.6056 1.6977 4.3434 1.0341 4.5229 -2.5005 -3.3953 -3.2931 -2.7231 -2.198 -5.0854 -5.6429 -6.2138 -5.1901 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2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16949998137158045971 11049842 53 16340650935985288949 12166972 35 18343297072836596297 12293681 25 17339547208202357454 12553582 1 18335141947010419690 12616971 3 18130511907697023443 12788726 201 17970353616231721154 13009979 54 18059587883717905899 13134695 92 18333734623676646644 13149001 5 18042424567185358042 133893 2 18265632045946728233 13590594 115 18336554811147202249 13681431 1 18337682991781437828 13899415 180 18337663140052017462 14181834 199 18342459300177783336 14251757 17 16298685952559485462 14347329 18 15720216285776015669 14556957 393 17827112578749312870 15238133 3 16879048786026035853 15420108 30 17911785075761713512 15775530 1 17100618198631299762 15806764 133 17603868931714770669 15842332 3 17773893050352516697 17357779 13 18336253553397547853 17492 89 18269837687083222503 17818456 19 17702678652831729705 17980427 23 17846494859105709265 1813 80 18341058419221575750 18186145 218 17968371342900918595 18222031 100 18341896251477342874 20600515 1 18272942604761400578 21285901 2 18127138472088081030 21304303 282 17033845566452008900 21344244 181 17048513008268818765 21641784 216 17824847563210468190 22182313 1 18188471528419095732 2255824 54 18339646736369883947 22620623 9 18050853221586597620 22849341 161 18268452173276620985 23175994 123 18186809045542026563 23419403 2 18188748618698278212 23559900 14 18334577988356628699 283562 15 18044382617475240530 312423 11 18130233773920071403 314173 85 18338519634215109330 376196 1 17538830787012096769 5081480 168 18260837003129813605 57262259 84 18052545374461243918 5969126 39 18337951161350249486 6049 1 17385728053804488065 633830 44 18335697278556618475 6786 2 17178306443476260804 6823239 73 16298672788832882405 7471813 234 18344145890985788489 7495541 125 17896055354655744883 7615 1 17917157199253976849 81228 2 17975996279766414616 9841814 1 18260539039704724440 9971528 1 18343300362037714058 9981440 41 17621310672969782649 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.32 9.29 3.69 1.79 9.38 5.05 0.27 -8.02 0.77 -4.24 1.21 0.87 -0.21 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1013.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 33 64 146 20 65 141 40 78 63 80 119 90 56 19 113 36 129 140 48 100 147 14 98 45 92 154 6 13 94 31 112 54 76 5 66 152 105 139 42 142 32 149 9 109 59 16 17 67 72 144 18 22 84 39 1 110 28 101 27 153 86 15 126 70 122 102 88 151 3 134 58 114 52 85 25 71 11 7 115 143 117 44 60 116 95 34 127 61 10 91 69 111 74 138 47 68 30 118 83 125 23 93 124 89 55 97 132 12 4 108 37 51 121 62 99 73 133 81 29 87 96 8 24 130 53 26 57 150 148 21 106 104 43 145 79 35 50 103 107 46 128 77 82 136 75 120 123 41 38 137 131 135 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.43 10 0.27 11 0.63 12 0.66 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 37 0.4 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.28 7 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 6 4 5 6 7 8 9 rings 24 1 0 1 0 0 0 0 1 1