892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 21 10 22 11 23 12 24 8 9 13 10 14 11 15 12 16 12 17 18 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 -2.3803 0.0209 -2.3946 2.4316 -0.0544 2.3786 -1.249 0.0175 -1.2894 1.2654 -0.0186 1.2723 -1.3142 0.0337 -1.4703 1.3347 -0.0269 1.4533 -3.1752 -0.8052 -2.3969 2.4137 0.684 2.4522 1.5431 1.8874 -1.3476 1.4546 -2.5683 -1.3726 0.7696 1.5514 -0.6036 0.7377 -1.416 -0.6358 0.6469 2.5085 -0.4973 0.6075 -1.7933 -0.5365 1.0241 2.3664 -2.214 2.3178 -3.1461 -2.1991 0.123 -1.2253 0.3643 0.1107 -0.7344 0.3696 0.5194 0.1653 -0.159 0.5146 0.1136 -0.1617 1.6077 0.6997 -1.2355 1.602 1.1442 -1.2389 0.3343 -1.4094 -0.0777 0.558 -0.4785 -0.1364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000037C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 30.9528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.012 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12103847851711818155 12524768 44 18192721042165294617 16945 1 18125711542054411040 18185500 45 17763742491510720459 193761 8 18411419509598537738 20588541 1 18050855411761526771 21040471 1 18341330088777361080 2334 1 18411701014634712184 23552423 10 18333454256943760586 241688 4 18335138657033341745 2748010 2 18411419505298250124 5084963 1 17894631452352751839 66348 1 18410855460133579491 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 211.74 2.79 2.45 0.79 0.04 0.54 0.12 -0.15 -0.44 -0.05 0.43 0 -0.13 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 425.735 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 122.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.68 10 0.28 11 0.28 12 0.28 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1