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ncbi.nlm.nih.gov 2012.11.26 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18336275578465498044 10675989 125 17689994531827508201 10937287 8 18195531394154889627 11135609 187 18264195925849915669 11135609 201 18343584014984876321 11227688 84 11311469430284740397 11477941 20 17843106263095454095 12107183 9 18116136785064259194 12390115 104 18334584550913650046 12422481 6 17603577488061093676 12596602 18 17241600813781744818 12788726 201 18118978128851831762 13965767 371 17679870310294169279 14251764 75 18126010369068932177 14347329 18 18343297064019906176 14848178 96 18267581304058630949 14849402 71 17833554496521995659 14863182 85 11060709856356742591 14950920 106 13840277956686246821 15119646 57 17203337663291031113 15163728 17 18201726110995204174 16067689 391 16842787945199537492 16708801 149 18341319012347452800 16728433 281 18268450043881158268 16992779 147 17548149835642636857 18393751 57 18261968371031066979 19246450 95 17321515234797229912 19309040 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1.41 -0.58 0.73 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1280.054 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.2 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 199 152 45 144 194 96 47 156 134 19 111 120 98 127 187 184 43 153 83 145 174 171 67 90 146 167 190 114 46 27 121 101 119 161 109 104 201 116 53 93 39 149 57 203 110 166 157 168 178 52 58 5 75 94 170 150 122 40 175 38 54 61 181 164 139 108 162 200 63 198 176 118 78 50 64 143 154 151 147 25 126 179 60 183 97 135 81 148 195 41 115 140 85 79 155 95 32 131 69 123 106 112 56 136 99 59 173 55 107 77 74 165 8 91 182 6 44 142 188 113 49 7 202 34 36 189 169 196 80 82 185 87 72 102 105 1 117 23 100 103 51 125 26 37 42 84 62 48 177 68 191 186 86 138 172 197 128 158 3 92 160 130 22 21 159 31 71 12 163 4 30 29 180 192 9 73 88 76 28 65 35 10 193 124 141 133 132 89 20 129 15 24 70 66 33 137 18 13 16 11 17 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 0.14 11 -0.14 12 0.39 14 0.57 17 -0.15 18 0.16 19 -0.15 2 -0.19 20 -0.15 21 0.12 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.18 29 -0.15 3 -0.36 30 0.19 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.37 5 -0.57 6 -0.62 7 -0.55 8 -0.8 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 3 9 10 11 12 rings 6 16 19 20 22 23 24 rings 6 21 25 26 28 29 30 rings 6 6 11 12 15 17 18 rings 30 1 0 1 0 0 0 0 1 4