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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18054492867210771935 10759866 29 18119820354452824765 1100329 8 18340206387793690035 11135926 11 18262229054113419100 11578080 2 18196904808395670496 12107183 9 18336834070221410161 12236239 1 18412549811910591144 12403259 327 16630232663382742418 12422481 6 18058170526956076231 12467345 10 18409450297226632266 12553582 1 18262221258457391998 12596602 18 18131069354932188920 12633257 1 18411702101425287087 12788726 201 17988099862167664145 12839892 36 18272938181018438477 13140716 1 18272086162021637823 13533116 47 18262240048833940585 13583140 156 17749101167638061807 13726171 33 17484833710631550297 13782708 43 16081085965771969880 14117953 113 18194680371659184159 14178342 30 17985278364975202265 14466204 15 17917438579694447913 14739800 52 17701535340816856416 14840074 17 18335988584043407066 14866123 147 18271241716171492983 14955137 171 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7064713 232 18131065996098854059 7097593 13 18265892643103289588 7226269 152 17489591143041859633 7970288 3 18114737123683669130 9953998 17 18059274523700646434 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.22 11.96 3.31 1.4 2.39 0.93 0.06 3.09 -4.35 0.65 0.85 -0.08 0.04 -2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.567 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 10 160 35 109 62 150 111 156 86 80 82 127 41 135 95 102 89 63 108 126 5 71 154 38 148 29 112 151 159 118 104 138 85 93 77 37 158 107 115 32 155 122 157 149 161 98 152 48 136 50 57 141 59 100 92 14 16 47 46 144 68 103 84 90 75 36 110 52 132 15 58 120 83 101 34 44 6 146 128 42 153 3 73 69 130 17 125 91 94 106 113 134 33 133 22 121 147 117 13 88 25 40 21 162 87 4 7 43 78 143 61 140 65 123 8 142 30 55 31 64 116 23 56 137 66 26 105 60 27 81 24 53 39 145 96 76 79 139 114 119 97 131 99 124 45 129 72 11 67 20 70 51 74 19 54 28 12 49 9 2 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.33 11 0.06 12 0.57 13 0.12 14 0.12 15 0.1 16 0.54 17 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.48 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 7 0.3 8 0.3 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 5 4 8 10 11 12 rings 6 13 15 21 23 25 26 rings 6 14 17 19 20 22 24 rings 7 1 5 6 7 9 13 15 rings 26 1 0 1 0 0 0 0 1 2