5956650 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 16 16 8 8 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 5 5 5 6 6 6 7 7 7 8 8 10 11 11 14 14 14 15 15 16 16 16 17 8 17 13 9 12 9 13 14 12 13 19 9 10 12 10 11 18 15 16 20 21 22 17 23 24 25 26 27 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 7 9 12 10 18 8 2 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 -2.7363 4.2498 1.6457 -0.6538 2.8467 1.6416 0.4092 -2.0906 1.6719 -0.7601 -2.8596 0.3815 2.8758 4.1322 -4.0782 -2.534 -4.1418 -0.7816 1.669 4.7354 4.6629 3.9988 -4.8724 -1.6715 -2.2987 -3.3724 -4.9462 0.1096 -1.9168 2.4726 -1.6783 0.4673 -1.5835 0.4565 0.4829 1.2438 1.1086 0.171 -1.0196 -0.9442 1.1767 -0.4218 0.3906 -0.5155 2.1951 -2.5983 0.8571 0.9444 2.26 -0.7649 -0.2154 1.4436 0.1178 -0.9212 -1.7372 0.149 -0.1702 -0.0618 -0.0242 0.0262 -0.1224 -0.2261 -0.1092 -0.2018 0.8283 -0.0523 0.0455 -0.0067 0.3881 2.2594 -0.9847 -0.2522 0.0767 -0.8623 0.9221 -0.065 1.0393 2.5557 2.4467 2.9088 -1.5818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005AE42A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.0867 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17458064841685363227 11471102 20 18409162221006519870 11615757 297 18342175565990226731 12032990 46 18336829676342836726 12236239 1 17917992785241503861 12500047 106 15647324260722209529 12596599 1 18060148608736096303 13140716 1 18050001392344305016 13296908 3 17967253074486082082 13583140 156 16950555636286402008 13760787 5 18410856546823479198 13862211 1 18337384925784341346 14144814 61 18413672409008279216 14251717 144 18410852170267739166 15196674 1 18410008814731638404 15219456 202 18040994038232948693 15309172 13 18411986853498928451 15375358 24 17676482869455711193 15536298 74 18343580742130079878 15653759 3 17240204335039966249 16945 1 18409169930488783252 17862501 102 17917988364981892283 1813 80 18128269899907464198 18175812 5 17531248413176811477 18186145 218 18342178868756702684 19422 9 17846782875307205223 19433438 48 18130505215278094355 200 152 18272643554909785999 20279233 1 17530965795422185025 20645477 70 18334288743483411774 21267235 1 18411424977625103702 21639500 275 18339353183955673429 221490 88 18262521506077095322 23402539 116 18198616649505130254 23493267 7 16588585301336142413 23557571 272 16877657959445850364 23559900 14 16588304952052476074 2748010 2 18192704554028776428 3286 77 18335139791215840277 474 4 17771612727350555712 5104073 3 18411136913730361113 57812782 119 17748542653990198621 602551 16 15266767940335868383 77492 1 17846782922942216021 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.85 8.12 1.83 1.26 1.68 0.17 0.36 -1.8 -0.1 2.14 -0.06 -1.76 0.09 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 696.554 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 194.7 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 21 1 -0.08 10 -0.11 11 -0.18 12 0.62 13 0.5 14 0.3 15 -0.15 16 0.18 17 -0.11 18 0.15 19 0.37 2 -0.38 23 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 -0.01 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 8 11 15 17 rings 6 5 6 7 9 12 13 rings 17 0 0 0 1 1 0 0 1 3