71483116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 6 5 14 15 5 6 7 8 9 10 16 11 17 12 18 12 19 13 15 20 14 21 22 1 2 1 3 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 -1.2812 0.4376 4.3915 -1.2251 0.1816 -1.9744 -1.8262 1.1616 -3.3248 -3.1766 2.4897 -3.9259 2.793 1.74 3.5391 -1.2584 0.9016 -3.9234 -3.6448 -4.9773 3.8171 1.923 0.3198 1.7095 -1.9116 0.0337 0.3882 -0.0251 -0.2533 -0.5826 -0.371 -0.5992 -0.1709 -0.6581 1.1799 2.0719 -1.1313 -0.2123 -1.6329 -0.4218 -0.8226 -0.9274 1.539 3.1363 -2.5142 0.3286 -0.1677 0.2073 0.2002 -0.9677 1.4329 0.0697 -0.9171 1.4834 0.0709 0.3084 0.2007 0.3254 -0.0608 2.3596 -0.0308 -1.8232 2.4376 0.348 0.2058 0.4293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442BEEC00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.7569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 16081093696570703199 11137873 295 18337668624751764463 12186901 62 16298383531217318471 12236239 1 17489310827489806705 12251169 10 15697993029258374650 13296908 3 18260264161518185594 13296909 8 16486970635678097057 13538477 17 16844723274030696421 15219456 202 18041275568780600385 15669948 3 15912760734174899837 16945 1 18267586982032003832 17844478 74 17967530203114398229 1813 80 17987813916809830740 18175812 5 17968096464571916271 18186145 218 17822004302896717833 19049666 15 17823116974193590377 19422 9 17846498179347706679 200 152 18202558480289518643 20279233 1 17894906381857066129 20300324 65 15502664771509769806 20361792 2 18272363149116272372 20645476 183 17488181698041903517 20645477 70 18410284830831549510 20871998 22 17986967254043722086 20871999 31 15791736317117172699 21061003 4 18409733932529753059 22094290 60 16732986396837241022 22112679 90 17131828802352824152 2255824 54 18201161061240410244 22802520 49 17532076241978680893 23175994 123 18334862679683354532 232386 152 16199859661258472086 23557571 272 17022901302212590908 23559900 14 17022612075220447410 23598291 2 17703516557637288044 3286 77 18408608088684357995 43471831 8 15841283579608523927 45790113 50 18340779212135309793 474 4 17485070131596414112 6049 1 17967247615493329124 77492 1 17489591211660920665 84936 31 17972046000412258988 90316 7 16630252428473917345 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 300.6 6.96 1.55 1.51 1.73 0.24 -0.18 -2.97 -1.54 0.2 -0.14 0.18 0.48 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 645.343 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 163.1 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 2 3 4 1 5 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.18 10 -0.15 11 0.07 12 -0.15 13 -0.15 14 0.16 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 -0.56 5 0.31 6 0.18 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 2 acceptor 1 3 acceptor 6 2 5 8 11 13 14 rings 6 4 6 7 9 10 12 rings 15 0 0 0 0 0 0 0 1 1