57033135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 14 15 16 13 13 13 15 16 11 7 8 10 9 12 13 17 18 11 15 14 19 14 16 20 21 22 23 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 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 2.4973 4.1177 3.0791 -2.8701 -2.8893 0.5757 -0.519 1.9431 -1.7748 0.4991 -1.864 -0.5415 2.9079 -0.6118 -2.8599 -1.6895 2.3345 1.9093 1.3947 0.3433 -0.6273 -3.8363 -1.8102 -0.9189 -0.6403 1.0956 -1.9549 2.2608 0.2572 -0.4957 -0.2487 0.1762 1.7135 1.6581 -1.9558 -0.1731 2.388 -0.5707 -2.5914 0.3348 -1.2786 2.2838 -2.5282 3.4709 -0.1954 -3.6648 -1.2458 0.1848 -0.627 -0.2476 -0.4118 0.5785 0.3181 0.9572 -0.0388 0.5039 -0.1185 0.3683 -0.198 0.1849 -0.2973 0.0891 1.8008 1.3246 0.7351 0.6136 0.1463 -0.5694 0.0942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036641AF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.323 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18050564041222208379 11206711 2 18337096930640379149 116883 192 18270392936117356623 12524768 44 17907569586445122795 12716758 59 18340486664526954442 13140716 1 18194399120490550563 13538477 17 18187917327397887336 14614273 12 18115863006214794173 14790565 3 18338526253103149321 15001771 113 18124884705321454385 15775835 57 17822858550564885228 161256 15 18124309673334995937 16752209 62 18336529556823338979 16945 1 18337659901989613091 17134986 127 17974285417756010805 17990270 104 17690554604046677235 193761 8 18194115450659158585 19591789 44 18339366241246733203 19868273 325 18409728490901179969 20510252 161 18342738498727063937 20645476 183 18114463336243970361 20645477 70 16824731077753426887 20871998 22 18051127287676261187 20871999 31 18411702092692752133 21501502 16 18339930440418829280 21524375 3 17898291597849840337 22213442 358 18196654222780313736 22721475 48 18271249446558003571 22802520 49 18202283563416619602 2334 1 18338508750673120161 23402539 116 18339912737027456260 23419403 2 17345451847303801129 23557571 272 18343586265642801304 23559900 14 18271518681943479250 2748010 2 17977369861778775883 7364860 26 17621882419232334393 77492 1 17603861174676747554 81228 2 18410581703228853025 8809292 202 18412545409721723138 9709674 26 18271528611464950830 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 295.71 5.05 2.72 0.81 3.63 0.21 -0.02 -0.86 -1.02 -2.17 0 0.34 -0.04 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 643.087 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 161.5 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.34 10 -0.15 11 0.54 12 -0.15 13 1.02 14 -0.14 15 -0.07 16 -0.07 19 0.15 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.34 4 -0.15 5 -0.57 6 -0.14 8 0.14 9 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 4 acceptor 1 5 acceptor 6 4 7 9 12 15 16 rings 6 6 7 9 10 11 14 rings 16 0 0 0 0 0 0 0 1 1