3050417 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 36 37 38 39 40 41 8 8 8 7 7 7 6 6 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 18 18 20 20 21 21 22 15 16 19 7 13 30 15 19 35 16 19 36 8 10 23 9 24 25 14 15 16 11 26 27 12 28 29 13 31 32 33 34 17 18 20 37 21 38 22 39 22 40 41 2 2 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 1 2 1 1 1 1 7 4 8 10 23 3 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 36 37 38 39 40 41 -0.3693 0.0266 0.3263 2.2929 -0.0617 0.1347 1.8929 0.4179 -0.4605 2.7658 4.2369 4.61 3.7012 -1.8946 -0.2845 -0.0693 -2.8897 -2.2084 0.1382 -4.2206 -3.5393 -4.5454 2.0404 0.3229 0.1823 2.6703 2.4275 4.8611 4.4613 2.1444 4.5332 5.6574 4.0173 3.801 -0.0062 0.3352 -2.6616 -1.5004 -5.0041 -3.7942 -5.5817 -0.1138 -0.1381 -3.9979 0.0532 -2.0405 -2.0519 0.9352 1.3088 0.0747 2.1912 1.8346 0.4928 0.1581 0.5081 -0.6791 -0.6921 -0.4489 1.8609 -2.7802 -0.0469 2.2628 1.3088 0.3862 1.9363 1.9352 2.7825 2.8387 2.6328 1.7995 -0.9096 -0.2992 0.514 -0.7852 0.9275 -2.5532 -2.5729 -1.5101 2.6716 -0.7895 3.3183 1.6219 -2.5129 2.2643 -0.185 0.7913 -1.3188 1.0162 -0.3131 -0.1664 -0.0994 -0.4127 -0.6293 -0.0013 1.1756 0.0223 -1.4206 1.1672 0.1755 -0.0195 -0.1634 0.2885 0.0938 0.2478 -1.2525 0.7328 -1.039 0.5079 -1.2306 -0.2103 -1.7021 0.4841 -0.7576 0.3202 1.6351 1.9507 -2.1945 1.8654 0.2067 -0.134 0.4076 0.0625 0.3358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E8BB100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.9345 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.789 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18341050731113967291 10922049 32 18411705391211745964 10948715 1 18410576192791054040 12035759 4 18127380502364252543 12173636 292 18267296706888576940 12592029 89 18340492174912161466 12633257 1 17604702262064090417 12788726 201 17977099394534628762 12839892 36 18410565185148934651 13004483 165 17548413065265762534 13140716 1 18270122439320264921 13149001 5 16915932053449892120 133893 2 17770528359687300450 13544653 18 9655576331081873213 14251751 93 18201432601662327541 14251757 17 15482384347864235615 15163728 17 18195554560676351412 15534591 1 18411132580055676028 15852999 172 17988660617735019414 15906896 17 18198621240445407294 16945 1 17967246477469076113 17980427 23 17603878848736352077 1813 80 11169914948448185169 18186145 218 16272208599971209569 19930381 70 18120939400214764110 20602899 9 18059308637834769106 20645476 183 18341332300822577612 212916 134 18272072908232792688 21524375 3 18273215300481833085 23227448 37 18052258689478914476 23366157 5 17973169434949623475 23402539 116 18342735256005773197 23419403 2 17612078872811471258 23559900 14 18050003294756087655 23728640 28 18338516473203341586 298252 57 18411980282103754088 474 4 18337958896016890585 474229 33 18337113470696722387 6138700 20 18195254308967695110 633830 44 18343024363128800141 69090 78 18335982072899483496 7364860 26 18195248810965918003 81228 2 17552892424023283207 81539 233 18339078185947621405 8272917 22 18265897960509996705 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 420.2 7.28 2.94 1.4 0.92 2.62 0.18 -5.55 -0.85 0.06 0.41 0.29 0.37 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 909.374 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 226.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 13 0.27 14 -0.14 15 0.57 16 0.57 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 30 0.36 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 5 -0.49 6 -0.49 7 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 14 17 18 20 21 22 rings 6 4 7 10 11 12 13 rings 6 5 6 9 15 16 19 rings 22 1 0 1 0 0 0 0 1 5