11138 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 13 19 14 20 15 21 13 14 15 10 11 13 10 12 14 11 12 15 16 17 18 1 1 1 1 1 1 2 2 2 2 1 1 1 2 1 2 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 3.605 -2.0566 -3.252 3.2021 0.0821 -1.793 1.3701 -0.3343 -0.965 1.0122 0.3816 -1.3229 2.7738 -0.7074 -1.9957 1.7652 0.6606 -2.371 4.5489 -2.2974 -3.9395 0.3104 2.9107 -1.5094 -1.9266 3.6805 -3.2523 -0.3878 1.3245 -1.0077 0.9604 -1.3718 0.3405 -0.7678 2.73 -2.0337 1.744 -2.423 0.6239 0.0434 3.8617 -2.2093 -0.0017 -0.0012 0.0004 0.0003 0.0007 -0.0004 0.0008 0.0002 -0.0001 0.0006 0.0005 -0.0002 0.0002 0.0004 -0.0004 0.0008 0.0004 -0.0006 -0.0026 -0.0018 0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B8200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.2009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.923 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17257653318168839068 10967382 1 17329711436155801668 12553582 1 18338519767127246550 13380535 76 17836640825523447574 14648413 74 17831859427680657059 15042514 8 18264774250904755827 15442244 35 18268435822747620363 15490181 7 17691417312663059631 15490181 8 17544745742883304867 16945 1 18266741285928435814 17990270 104 17905321089245289675 19021347 4 17834114143386375720 193761 8 18338516468608180965 19591789 44 17546734746448764199 20510252 161 18270678641288655328 20645476 183 17612903420944206606 20645477 70 17400063666617677775 20711985 365 18337671906328532518 20871998 184 18273214170857831766 21524375 3 17695898930521228244 2334 1 18266458887291013990 23402539 116 18270666568367590943 23419403 2 17467306383151554108 23526114 1 17690280829724470365 23530152 11 17690280413371183445 23552423 10 17691971883230478879 23557571 272 18272099283885296660 23559900 14 17767404583731268478 257057 1 18338791342098500590 2748010 2 18268700770041069596 305870 269 17185031661891866156 3071541 12 17762342813419610117 3071541 158 18045494468010937621 3071541 250 18049737500620293102 3071541 37 17254555418477401759 3091708 16 9279923763872300400 352729 6 18050286972739518485 43471831 8 17472417651667795017 54173680 148 18337954489179789803 7364860 26 17690562309138735371 81228 2 18411138017436644363 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 273.48 4.15 4.01 0.58 2.63 2.46 0 -2.54 0 -2.54 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 587.224 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 151.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 0.63 14 0.63 15 0.63 16 0.15 17 0.15 18 0.15 19 0.5 2 -0.65 20 0.5 21 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.57 7 0.09 8 0.09 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 1 4 13 anion 3 2 5 14 anion 3 3 6 15 anion 6 7 8 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1