350050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 13 14 14 15 16 17 21 20 22 19 23 18 24 17 20 19 18 12 16 18 15 20 14 16 19 15 17 2 2 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 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 24 0.0002 -0.0001 2.8951 -2.8901 2.8903 -2.895 3.1242 -3.1277 3.1277 -3.1245 -1.2889 -1.2888 1.2887 1.2888 0 -0.0001 2.5399 -2.5399 2.5399 -2.5397 3.7234 -3.7179 3.7183 -3.7232 2.6503 -2.6505 1.6824 1.6825 -1.6826 -1.6821 1.8286 1.8294 -1.8288 -1.829 -0.6714 0.6716 -0.6715 0.6713 1.4201 -1.4203 1.4598 -1.4598 -1.46 1.4602 2.2037 2.2039 -2.2038 -2.2033 0.0069 0.0047 1.3069 -1.3114 -1.3107 1.3076 -0.9639 0.9585 0.9593 -0.963 0.0069 -0.0049 -0.0047 0.0068 0.0031 0.003 0.0291 0.0297 -0.0316 -0.0322 1.3754 -1.3832 -1.3823 1.3763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005576200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.353 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18122626041791177770 11206711 2 18265613367450495381 11680986 33 18339072701543344762 12553582 1 18122628524451125419 13140716 1 18410575041713406401 13380535 21 18410867559051404901 13583140 156 16950561017801471513 14178342 30 18341043107536974505 14223421 5 18337954618002259675 14614273 12 18260256469706700757 16945 1 18122626325221998625 18186145 218 18338237055094031100 193761 8 18410856563934756871 20510252 161 18127977626840210985 20511035 2 18412538791213939388 20600515 1 18052255086417486978 20691752 17 17821447954445024530 20905425 154 18341897454120660670 21501502 16 18410855464423129095 22182313 1 18410856572524691638 22802520 49 18271815587787975564 23184049 29 18338231575021631890 2334 1 18410293644046106626 23366157 5 17967816050910881654 23388829 49 18124871515329000205 23558518 356 18334295383360387739 23559900 14 18198347256846754822 2748010 2 18410855460128161909 350125 39 18410018736079666331 7364860 26 18273215300945673314 74978 22 18338516326689013830 81228 2 18261394507217404521 8809292 202 18263085413829140891 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.9 5.48 3.02 1 0 0 0 0 0 0 0 0 0 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 766.024 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 190.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 10 -0.57 11 0.03 12 0.03 13 0.03 14 0.03 15 0.54 16 0.54 17 0.71 18 0.71 19 0.71 2 -0.57 20 0.71 21 0.5 22 0.5 23 0.5 24 0.5 3 -0.65 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 7 17 anion 3 4 8 20 anion 3 5 9 19 anion 3 6 10 18 anion 6 11 12 13 14 15 16 rings 20 0 0 0 0 0 0 0 1 1