70467679 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 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 14 35 14 5 6 7 11 8 9 10 12 8 16 17 9 18 19 10 20 21 22 23 24 25 26 27 13 28 29 14 30 31 15 32 33 34 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 25 26 27 28 29 30 31 32 33 34 35 3.5847 3.9846 -1.4687 0.9982 -0.592 -0.8457 -1.4303 0.8495 0.5958 0.0112 -2.9048 2.4344 -3.7629 3.4136 -4.8675 -1.0009 -0.5929 -0.8558 -1.4022 -2.0234 -1.8628 1.127 1.5135 1.2414 0.6933 0.0863 0.2628 -3.3186 -2.9214 2.7275 2.5446 -3.5302 -5.4711 -5.1868 4.2174 -1.4259 0.8148 0.3568 0.0255 1.5667 -0.9116 0.2085 1.3729 -1.1051 0.0154 0.5496 -0.1674 -0.6177 -0.1608 -0.5216 2.4907 1.705 -0.847 -1.8175 -0.6485 1.0947 2.2058 1.4305 -1.1258 -2.0846 -0.9305 0.8095 1.4807 0.6558 0.6324 -1.1031 -1.592 -1.3992 0.425 -1.4589 0.5648 0.5657 0.2903 -0.5495 0.6804 0.9129 -1.2464 0.19 0.4223 -1.737 0.7793 -1.0386 0.4061 0.1021 -0.3423 0.2521 1.7691 2.0085 0.6501 -1.587 -1.7281 -0.4684 1.06 1.3072 -0.0627 -2.2886 -2.4514 0.371 1.8713 -1.7301 -1.6011 0.8258 -0.5467 -0.764 1.3137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433405F00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.0258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17346607365220668269 10922049 32 11671784879415961701 11031198 65 12535351177368906532 11132069 177 17967814967804001155 11401426 45 17749104513280363583 11769659 78 18113338587330548747 11806522 49 18340768234367615331 12251169 10 17203325628296372436 12403814 3 17417804028764046305 12423570 1 10919825595624455005 13024252 1 18187644678552686924 13571099 22 17603311452848155202 13581323 91 17894912936151193916 14115302 16 18041008374738895519 14252887 29 17703806815990995543 14289901 80 16988571177601781619 14943859 89 11312054344420408813 14993402 34 16877951545998031591 15207287 21 18411426119864806327 15375462 478 18202566180928730857 16945 1 17895777139284411049 17862501 102 18411980256534618003 19010151 120 18201165403283600273 19026448 4 16415208814768814001 200 152 18333446530503466279 20645477 70 16226053300997403418 21501502 16 18050007993144120653 21501925 9 18131073748831353593 23402539 116 18131347501657215773 23557571 272 17274559628380948921 23559900 14 18260834830097562952 265663 24 18202563977594547331 296302 2 18131636698563144489 3286 77 18333447651104912701 369184 2 18411697656450341060 4047638 21 13039188112857742350 4990 188 14562530686979258763 57812782 119 16950285104606435652 69090 78 18334011717844971403 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.95 6.94 1.26 1.22 1.93 0.31 0.39 -1.38 -0.99 -0.26 -0.26 -0.02 -0.18 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 617.243 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 166.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 5 4 3 1 7 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 11 1 -0.65 11 0.14 12 0.06 13 -0.29 14 0.66 15 -0.3 2 -0.57 32 0.15 33 0.15 34 0.15 35 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 14 anion 8 3 4 5 6 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 1