71195521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 8 12 16 7 9 10 17 8 18 19 11 20 21 22 23 24 25 13 16 14 15 14 26 27 1 1 1 1 2 3 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 23 24 25 26 27 2.9805 3.8976 3.263 0.5038 -3.2621 -2.5315 -1.8625 -0.7059 -1.5506 -3.7191 -0.9111 1.5568 0.1965 1.4575 2.8954 -2.2084 -2.9118 -1.4846 -2.6058 -1.0717 -0.7681 -2.0691 -3.3973 -4.4502 -4.2299 0.0935 2.322 -1.5082 0.422 -0.8493 -0.503 2.4983 -1.5462 -0.7617 0.1002 -2.4922 -2.3446 1.4127 0.2486 2.1538 1.5681 -0.4102 2.0118 -0.8397 -1.4732 -0.1618 -3.1692 -1.9405 -3.1049 -3.0803 -1.6801 -2.8806 3.1883 2.1457 -0.7574 -0.3564 1.2895 0.4143 -0.0118 -0.3093 0.8363 0.3918 -1.0065 0.2338 -0.0019 0.0222 -0.3983 -0.3889 0.0499 -0.0073 -1.0579 1.5843 1.3753 -0.2909 -1.5363 -1.7523 0.9787 0.7063 -0.5733 -0.7164 -0.6972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E5B8100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.669 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11322862 65 18267308621064695759 11578080 2 17702373139002210865 116883 192 18412546543867435039 12553582 1 18196652019388757791 13083527 12 17906704232060236320 13140716 1 18409442566433673352 13380535 76 18196086638794582893 13583140 156 14404920076110056671 14178342 30 18336812118442431282 15042514 8 18264206920110858443 15669948 3 18335702702504090632 15852999 172 17844806984224153343 16945 1 17974298920990738336 193761 8 18337674234111428421 20261772 1 18338252500429424137 20524608 308 18341050709876507601 20645476 183 17025187058042576858 20645477 70 18049158066852116543 20711985 365 18410855494915226621 20871998 184 18342742905431795319 20871999 31 18337403672857152782 21296965 67 18338516468776511875 21501502 16 18334580174041548076 2255824 54 17042605886712479623 2334 1 18335143141100901048 23388829 49 18193835075114681524 23402539 116 18260266335610472238 23419403 2 17398616580107452204 23557571 272 18343309175853924244 23559900 14 18198340663981738558 2748010 2 18126016978796396303 34934 24 18187644648604207256 54173680 148 18410013213115876489 6338986 31 18266728254749928314 69090 78 18337950065622152105 7364860 26 17982171432962052272 81228 2 18335416906911781713 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297.49 5.83 2.98 0.86 1.78 0.87 0.05 -2.8 0.18 -2.64 -0.53 0.09 -0.3 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 615.621 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 171.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 3 5 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 -0.34 11 0.07 12 0.17 13 -0.15 14 -0.15 15 1.16 16 0.48 2 -0.34 26 0.15 27 0.15 3 -0.34 4 -0.62 5 -0.56 7 0.14 8 0.17 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 4 1 4 acceptor 1 5 acceptor 3 6 9 10 hydrophobe 6 4 8 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 2