28875533 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 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 20 20 20 13 20 19 28 19 9 18 9 10 12 11 13 21 16 19 14 22 15 15 23 24 17 25 18 26 27 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 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 27 28 2.933 2.8853 4.7504 3.144 -2.6224 -0.4821 -2.2338 -0.4065 -1.695 0.762 -2.3014 -0.3332 2.004 0.9088 2.0774 -3.5405 -4.1271 -3.4392 -1.6948 3.4113 0.7068 -1.2347 0.9661 3.0421 -4.0675 -5.091 -3.8532 -2.2051 -1.3718 -1.4836 -1.0266 0.5582 -2.1397 -1.6446 1.3488 0.9662 0.5287 0.5464 -0.6303 1.8075 0.968 2.2291 1.8092 -0.9696 -0.1511 0.9866 -1.4932 -0.8381 -0.1037 2.1436 2.8839 2.1405 -1.8704 -0.3971 1.6578 -2.7183 -1.8158 0.391 -0.6522 -0.6065 1.9012 1.3176 -1.2466 0.1749 -0.3167 -0.4607 0.1403 1.2851 0.0139 1.7596 1.1242 -0.3914 -1.3502 -1.7404 1.1444 -0.6716 -1.3312 1.7919 2.6242 1.4988 -0.0885 -1.7808 -2.4856 2.5746 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B89B0D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.9265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 15953288294493549706 11137873 295 18273498974666090871 11370993 70 17894346679210540110 11582403 64 16540372945209929193 11640471 11 15140949682207886885 12186901 62 17240203244498146131 12202030 40 18265904742236814483 12363563 72 18060422378699460556 12553582 1 17774740722066888884 12707595 3 18201718457558381956 12788726 201 17913496727218522760 13296909 8 14045749192358916713 13538477 17 16444449360395199857 13544592 145 18408597080888991253 13583140 156 16698941299837773739 14341114 328 13398332612719806694 16945 1 17604416509822133305 1813 80 16773252742162050252 18186145 218 18335127683851135045 18915476 22 18056477498266992688 19049666 15 18338790208459275849 19868273 293 17022900155345195381 200 152 18060698377460986940 20361792 2 17489591164316267980 20645476 183 15864066585606516011 20645477 70 18130499837905160788 20832881 197 18270393885273512977 22802520 49 18261393420321711665 23493267 7 16515402954633021345 23526113 38 18339634646031625649 23557571 272 17533216611688788073 23559900 14 18261386780645371220 2748010 2 18117273868654067739 3323516 105 18340194267823040927 394222 165 15551328240894649969 4921388 177 17458071486047112867 5161694 15 18335414677565123189 6049 1 18190183566897130249 633830 44 18264183912588654909 7615 1 16056607615759734889 81228 2 17770508542982815384 90316 7 13254805654832853379 9709674 26 18263074586364059783 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.18 7.04 2.21 1.73 1.54 0.38 0.28 -3.03 -3.19 1.09 0.92 -0.96 -0.29 1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 803.351 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 199.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 31 29 30 20 26 15 25 21 4 28 32 3 12 37 18 6 27 34 10 17 33 11 36 16 24 7 8 35 9 14 2 23 13 5 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.34 10 -0.15 11 0.09 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.63 2 -0.34 20 1.3 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.34 4 -0.36 5 -0.65 6 -0.57 7 -0.62 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 19 anion 6 7 9 11 16 17 18 rings 6 8 10 12 13 14 15 rings 20 0 0 0 0 0 0 0 1 1