43737547 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 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 14 15 15 15 16 16 17 17 17 18 18 19 19 20 13 7 12 29 13 15 30 14 19 6 8 9 13 21 22 10 11 10 23 11 24 27 28 14 25 26 16 17 31 32 18 33 34 35 36 20 37 20 38 39 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 4.5886 -1.8146 5.4634 -4.417 2.3163 3.783 -0.4274 1.6276 1.633 0.2558 0.2612 -2.576 4.6399 -4.0141 6.3684 -4.8401 5.6453 -6.165 -5.7114 -6.617 4.0602 4.0384 2.1485 2.1595 -2.5352 -2.1802 -0.2692 -0.231 -2.2695 5.4326 6.8497 7.1398 -4.4777 5.1514 4.8773 6.3508 -6.8441 -6.0139 -7.6455 -0.128 -0.4818 0.3978 1.5309 -1.1073 -1.3294 -0.6918 -1.6997 -0.307 -1.492 -0.0992 0.326 -0.3023 0.3885 1.4309 -0.7 2.743 -0.6099 1.5818 0.5493 -2.3154 -1.3712 -2.3238 0.1613 -0.0712 1.3492 -1.959 0.5299 -0.9311 0.199 1.1035 1.547 -1.5998 3.0788 2.6484 3.5187 -1.4415 2.507 0.6416 1.5208 0.1613 -0.5643 0.2936 -0.2685 -0.4211 0.0171 0.7901 -1.1842 0.9329 -1.0414 -0.7405 0.3059 -0.3064 -0.1176 -0.5365 0.1061 -0.1243 0.6805 0.4965 -0.0257 -1.4873 1.5113 -2.0117 -1.7626 -0.7685 1.7623 -1.7768 0.949 -1.5596 0.8099 -0.8852 -1.022 -0.8119 0.8806 0.4191 -0.2865 1.1597 0.826 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029B61CB00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.3766 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15936694843395935292 10595046 47 18343018874608806391 106641 1 16877947169795602512 10670039 82 15913059689889960880 10693767 8 10807941431645604396 11719270 70 13623524653950246025 11724838 91 18113899411596840606 11796584 16 11963396227831890777 12236239 1 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9439404627579296109 23081809 10 17988916756541746095 23272321 79 18410573994094813637 23536379 177 18059294266652793383 2838139 119 18272082829707778124 28498 318 9727643791070604115 2916195 48 18334011687779985909 29717793 49 12103845666047847762 300161 21 18261108522878512831 3014965 18 9871755684585024236 3472631 163 18342742966057326852 34797466 226 17917439738923576348 4072396 5 15574711396195909722 4325135 7 18343020003926521717 4340502 62 16008749100102005570 465052 167 11025797587751860776 5104073 3 17967817158300645635 5312510 48 18130223878247330816 531348 171 8718835275954298257 542803 24 17632855296454343591 543368 44 18412263943836145909 5758199 1 18260271849546692075 59682541 35 18041570221676805353 59755656 215 12607414273091246172 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 390.78 18.23 1.88 1.02 5.77 0.95 -0.05 9.89 -1.83 -2.17 -0.33 -0.34 -0.13 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 815.132 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 195 180 203 187 165 117 210 148 142 90 78 88 23 104 93 200 44 130 196 156 58 91 208 163 207 66 174 151 204 99 162 194 7 118 16 145 175 77 181 28 105 136 57 166 34 137 143 202 70 10 40 205 87 198 9 54 188 15 49 80 62 157 115 159 60 21 206 213 191 176 152 128 134 124 73 116 201 121 139 51 14 177 147 158 184 17 59 71 27 106 189 113 53 5 192 141 170 29 3 30 182 86 154 52 41 61 146 1 133 160 150 169 79 42 19 197 22 31 119 37 26 36 132 103 4 83 92 126 179 38 129 107 81 94 8 140 138 46 131 100 56 13 178 97 123 212 193 164 82 89 35 20 72 69 186 211 112 173 149 101 167 32 111 95 144 65 161 125 199 64 110 85 209 67 171 74 55 18 153 108 185 68 127 6 172 122 24 11 190 50 135 39 183 47 33 168 45 76 25 114 155 75 48 102 12 63 98 96 43 120 109 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.15 12 0.51 13 0.57 14 0.17 15 0.3 16 -0.15 18 -0.15 19 0.16 2 -0.87 20 -0.15 23 0.15 24 0.15 27 0.15 28 0.15 29 0.4 3 -0.73 30 0.37 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 -0.14 6 0.2 7 0.1 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 4 14 16 18 19 20 rings 6 5 7 8 9 10 11 rings 20 0 0 0 0 0 0 0 1 2