70539366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 10 10 11 6 12 9 19 12 20 12 6 7 10 8 11 13 9 14 11 15 16 17 18 1 1 1 1 1 1 2 2 1 1 1 2 1 2 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 1.4354 -2.9696 3.5416 1.987 -0.2531 0.152 -1.5711 -0.761 -2.079 0.7101 -2.4841 2.2919 -1.9019 -0.4402 1.4244 1.2571 0.1991 -3.5093 -2.52 4.1691 0.2139 1.8227 0.7772 0.645 -1.314 -0.0286 -1.545 1.0255 0.7943 -2.4542 -0.4911 0.5542 -2.5402 2.0253 -2.3695 -2.4753 -3.4185 -0.6772 2.6387 1.0189 0.8429 -0.0066 0.2698 -1.3895 0.0951 0.4551 -0.2991 0.4212 0.0272 0.1253 -0.3328 -0.2085 -0.5843 0.7035 -0.6998 1.0738 0.03 -0.6411 0.2726 -0.4444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434586600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.5265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18266177227688985358 11206711 2 18341320197810375085 12138202 97 17989485246844457436 12423570 1 12318641897994715171 12716758 59 18341897441219875842 13024252 1 11891595962643662347 13380535 21 18340779130757654651 14325111 11 18411135835841275072 14614273 12 18334565841893514869 14897335 6 18339353063981172253 15775835 57 18408323267743715368 16945 1 18340480175116401595 19837323 101 18338244859081139443 20201158 50 17632303423031460348 20653085 51 18188507838130215972 21028194 46 18333733524154339272 21040471 1 18340761564072310707 21501502 16 18340478951219657155 22802520 49 18058469658659255558 23402539 116 18198328748877277062 23552423 10 18265046938600087123 23559900 14 18202846544405424928 241688 4 16252511588294839243 2748010 2 18339645516984150719 29004967 10 15913057559401389642 305870 269 18334292024722277346 3071541 158 17615409160361306639 5084963 1 17987520471094621043 528862 383 18118119178110163747 7364860 26 18126845993294225222 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 223.48 4.16 2 0.82 1.48 1 0.13 -2.05 0.4 -0.56 -0.04 0.3 -0.08 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 468.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 125.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.23 10 0.14 11 -0.15 12 0.87 13 0.15 14 0.15 18 0.15 19 0.45 2 -0.53 20 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.08 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 5 6 7 8 9 11 rings 12 0 0 0 0 0 0 0 1 3