8490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 1 1 1 1 1 1 1 -1 2 -1 3 -1 10 1 11 1 12 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 13 13 14 14 15 15 10 11 12 10 11 12 10 13 14 11 13 15 12 14 15 16 17 18 19 20 21 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 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 3.4394 -1.9565 -3.0687 2.8626 0.1804 -1.4542 1.354 -0.384 -0.9751 2.6475 -0.7468 -1.901 0.9814 0.386 -1.3651 1.6685 1.0836 0.429 0.6539 -1.4889 -2.3306 0.2734 2.8417 -1.5771 -1.8602 3.4068 -3.0876 -0.3396 1.3464 -1.0018 -0.6663 2.6261 -1.9596 1.0102 -1.3554 0.3431 1.7247 1.0982 -1.4906 -2.3048 0.3698 0.5879 -0.0206 0.025 0.0061 0.1593 0.2043 0.1777 -0.31 -0.2908 -0.3003 -0.0368 0.0011 -0.018 0.1344 0.1248 0.1439 -0.3386 1.2265 1.2162 -0.3591 1.2369 -0.3181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000212A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.4264 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17329429445825252692 10967382 1 17906452478125123941 13380535 76 17836077871169531438 14648413 74 17759801837948239403 16945 1 18338800018143220758 17990270 104 17761207017818674283 19021347 11 17257932589748250893 19021347 4 17762338015735217394 193761 8 18338797943569073877 20510252 161 18198902513653347192 20645476 183 17684679548589979806 20645477 70 17400063670923214079 20711985 365 18337390431388758134 20871998 184 18273214170831419062 21524375 3 17695617459834197172 23526114 1 17690280829719195662 23552423 10 17619632818516082335 23557571 272 18272665536747767892 23559900 14 17695351370523163398 23598294 1 18336265635193344610 241688 4 18410856606884430241 2748010 2 18268421519852150068 305870 269 17113537013559858512 3071541 12 17762624288412177533 352729 6 18122626041754163591 54173680 148 18337954480558265147 7364860 26 17691126358619654179 81228 2 18411140212175488530 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.59 3.83 3.81 0.56 2.19 1.98 0 -1.97 0.04 -2.21 0.25 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 499.063 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 139.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 3 11 8 4 12 9 7 6 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 -0.52 10 1.03 11 1.03 12 1.03 13 0.54 14 0.54 15 0.54 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 7 8 9 13 14 15 rings 15 0 0 0 0 0 0 0 1 1