61101 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 2 9 11 4 10 14 6 13 12 9 12 14 10 11 13 15 16 17 18 21 22 19 20 23 24 25 26 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 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 0.4345 -0.4352 -0.4346 0.4352 -0.435 0.4352 2.0097 -2.0099 1.7341 -1.7341 -1.7348 1.7346 -1.7343 1.7347 1.9448 2.4409 -1.9447 -2.4409 1.9455 2.4415 -2.4415 -1.9459 -2.4414 -1.9446 2.4414 1.946 -0.3199 -1.3478 -0.4554 -1.4407 1.8034 1.7611 -0.0001 0.0001 -0.5718 -0.6672 -0.7628 1.4217 1.4297 -0.8504 -1.6491 -0.131 -1.7432 -0.2805 1.9792 1.8181 -1.5998 -0.1749 1.88 1.9176 -1.6879 -0.3309 1.8483 1.3046 -1.8195 -1.2015 0.5152 -0.6468 0.0002 -0.0003 1.3118 -1.266 1.2103 -0.1604 0.0547 -1.1507 1.3337 2.0242 -1.2082 -2.0092 0.7616 -0.8984 1.2464 2.1132 0.761 -0.906 -1.1246 -2.0946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EEAD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.5916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 9618523149939264559 141345 1 8128875148474402811 144361 1 17914622652520160979 14817 1 11221935502327698499 15775835 57 17275111642872497486 16945 1 17914341181838482613 21922407 69 18262778761764722931 241688 4 17333665872616937144 5084963 1 17704076204549881831 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 242.94 2.67 1.72 1.72 0 0.63 -0.34 0 0 0 0.34 0 -0.63 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 478.363 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 137.5 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 14 1 -0.28 10 0.55 11 0.55 12 0.55 13 0.55 14 0.55 2 -0.28 3 -0.28 4 -0.28 5 -0.28 6 -0.28 7 -0.81 8 -0.81 9 0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 2 1 7 cation 1 8 cation 14 0 0 0 0 0 0 0 1 1