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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18261677090749975604 11014199 57 17692534412625401362 11181472 205 18201163145001727721 114674 6 18260549970407717746 11475781 23 16878483663372811351 11595378 159 17060058082624466251 11719270 70 18410004455962273482 12107183 9 17767134103142381057 12596602 18 18059580226144761531 12597179 24 18261393420189927810 12730499 353 18335986453723998896 13009979 54 17344071767243498634 13073987 5 18412267221170759345 13150687 139 17897187869624295564 13533116 47 18412826867898307779 13583140 156 18411691063496700917 1361 2 18408603686343016211 13692114 37 18268982262715341914 13785724 45 17769387019183319807 13955234 65 18413102866517377280 14863182 85 18187376449518751118 15183329 4 16225765208203901389 15419008 42 17606095326818298583 15483637 11 18122063375507065043 17138139 8 17628047282166594007 17349148 13 16917055647534393797 17492 54 17533528710658136606 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17904762537686714792 46194498 28 17603590725018301199 495365 180 18338228371039638328 5309563 4 18123751942020423526 59755656 215 18040435498889147888 6025842 7 18411417327760374030 653340 110 17834954557123554226 70251023 43 18267024951465198114 8988823 20 18412824690086281053 9777508 108 17764304338280006784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.8 15.3 3.97 1.26 33.07 3.42 -0.18 -0.96 -0.5 -9.06 0.39 0.39 -0.16 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.139 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 168 20 109 37 125 33 151 16 72 106 170 141 85 155 30 17 75 35 65 91 136 124 118 107 13 120 79 31 73 87 62 61 111 27 7 159 2 140 128 94 69 146 66 39 101 154 95 15 88 149 84 163 104 19 113 59 114 119 156 44 12 25 112 167 166 92 127 36 38 54 171 41 52 74 135 162 83 153 5 147 50 48 161 3 142 117 70 108 56 131 81 40 80 175 77 43 129 60 58 97 152 158 102 34 45 130 6 78 89 116 172 164 110 126 90 122 93 9 76 115 71 32 82 157 63 150 29 10 121 4 67 105 26 8 165 23 173 51 28 137 100 86 174 18 139 46 169 103 11 47 55 123 68 24 132 53 14 144 148 21 57 160 96 133 138 64 49 143 22 145 98 134 42 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.11 11 0.3 12 0.14 13 0.64 14 -0.14 15 -0.15 16 -0.15 17 -0.3 18 -0.15 19 -0.15 2 -0.57 20 0.17 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 3 -0.66 39 0.15 4 0.56 40 0.15 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 -0.42 6 -0.23 7 0.3 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 6 1 1 hydrophobe 1 2 acceptor 5 4 5 6 17 20 rings 6 14 15 16 18 19 21 rings 6 22 23 24 25 26 27 rings 6 3 7 8 9 10 11 rings 27 1 0 1 0 0 0 0 1 1