676829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 12 13 13 15 15 16 16 17 14 10 11 10 14 21 11 14 22 9 10 11 9 12 13 18 15 19 16 20 17 23 17 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 5.4972 -4.9159 -2.52 0.0414 -3.5249 -2.2618 -1.1227 1.3247 0.0081 -2.4267 -1.0274 1.9735 2.0028 -3.505 3.257 3.2862 3.9134 -0.0209 1.4786 1.5306 -4.4399 -2.2493 3.7334 3.7856 1.0067 1.802 -2.5497 1.4785 -0.4771 1.5094 -0.6096 -0.7682 -1.3289 -1.3259 0.8749 -0.44 -0.5317 0.905 0.1063 0.0147 0.3337 -2.4156 -0.6101 -0.774 -0.9193 2.5255 0.3499 0.1863 0.0081 0.0212 -0.0233 0.0136 -0.0034 0.0167 -0.0058 -0.0088 -0.0137 -0.0122 0.0091 -1.2131 1.201 0.0106 -1.2079 1.2063 0.0018 -0.0225 -2.1672 2.1509 -0.0072 0.0271 -2.154 2.1563 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A53DD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.4079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17346875632967339169 10498660 4 18341615901644861728 10646746 165 18412261761776416712 11132069 177 18409451375216022077 11543360 7 15769476674169097485 12236239 1 17822009817945832250 12403814 3 17458341919069178653 12500047 106 18343299266889839519 13214271 11 18272367611260258470 13538477 17 18259702293854500138 13583140 156 17022621979394264241 13760787 19 18333447638589289066 15196674 1 18410855442953593347 15219456 202 17917716790358466806 15375358 24 18202844335842740501 15669948 3 18409722984822048547 15775835 57 18187365415594890496 16945 1 18411138026490867247 17980427 23 18188491388574369132 19050596 39 17821446863433745168 200 152 15936682752699188138 20279233 1 17918275341911897038 20510252 161 18200596878547356129 20645477 56 18411984646091258697 20645477 70 16702029625761972790 20871999 31 18272363205114514191 23402539 116 18412539946945302982 23402655 69 17131834235560241576 23557571 272 18201162151676930214 23559900 14 18271530810593526134 2838139 119 17912919776336899888 293599 30 18339365158889016389 296302 2 18411981343066229269 3472631 163 18409168813623570661 34934 24 18408881815513569511 4340502 62 16515977965118497225 465052 167 9943221789081730733 474 4 17169278237726450596 5104073 3 18335139765156101186 7364860 26 18196651783413696966 77492 1 17676485068668974670 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.87 9.62 1.82 0.96 1.6 0.39 0 -4.79 -0.08 -2.05 0 0.94 0.05 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 702.271 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 189.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.62 11 0.62 12 -0.15 13 -0.15 14 0.5 15 -0.15 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.38 20 0.15 21 0.37 22 0.37 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 10 11 14 rings 6 8 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 5