7333765 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 35 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 14 15 15 16 16 17 18 19 19 17 14 18 11 9 12 9 10 11 11 12 23 9 12 13 15 20 21 14 22 16 19 24 17 25 18 26 27 28 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 8 9 12 13 22 14 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 28 -5.7941 -3.2494 3.6721 1.4617 -1.1918 2.4829 1.1031 0.0537 1.3805 3.8254 2.3884 -0.1029 -1.0541 -2.4232 4.3232 -3.173 -4.4867 -4.6634 5.4476 3.7637 4.5108 -0.9545 1.0417 3.7391 -2.8123 -5.552 5.7578 6.0796 -0.2647 0.2823 -2.3672 2.2319 -1.6777 0.1297 -1.7954 0.344 1.0091 0.7155 -1.2745 -1.1191 1.0995 0.6623 1.0358 0.507 0.0563 -0.1072 0.5324 1.6525 0.0741 2.1795 -2.8057 1.7269 0.7021 -0.4362 0.8076 -0.1502 -1.8965 1.6592 0.1739 0.51 0.0584 0.3565 0.1311 0.2873 0.3964 0.4586 0.2256 0.1484 0.3151 0.2247 -0.9116 -0.8988 -0.5809 0.7755 -1.433 1.0251 1.02 0.4124 0.0372 -1.5144 -1.9017 1.2963 -2.4352 -0.8762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006FE78500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.1096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18408039628404239665 10693767 8 18131068191434408470 11471102 20 18410569578562588763 117890 112 15430031063185013645 11796584 16 14548750477409667660 12011746 2 18408042922285245101 12236239 1 17561083618537049033 12403259 415 17386011620330239899 12616999 72 18334016086369608064 13140716 1 18196369449569842456 13583140 156 16805609204323925769 13760787 5 18410015394806230123 13862211 1 18342734105239042970 14251764 38 16370725920088703885 14576447 43 18130779083936126655 14911166 2 18341618139581194852 15048467 5 14273451496187949388 15196674 1 18339080384881238617 15475509 35 14045741508720349958 15961568 22 16443355290559489300 16945 1 18412824694106890000 17349148 13 17775287162008008835 18186145 218 17989484134374340953 18222031 100 17632852027694223857 200 152 18201992227896571905 20612939 158 18334859385939564094 20645477 70 18335977567241659851 21065201 7 15267342881880261795 21267235 1 18340495461021364490 21637258 2 15769774624466282788 23402539 116 16917071062071922129 23402655 69 18341044138840347381 23557571 272 16732990851161581637 23559900 14 17022900103774076106 25147074 1 18198066871804858520 2748010 2 18051973924651811144 296302 2 16950281806425032281 300161 21 14056990634038899613 3286 77 17345737621442645531 34797466 226 16588323686288286687 4990 188 17561092392944192740 5104073 3 18338800005200382089 537710 114 18411422795818354832 602551 16 15051152593785579319 633830 44 18041563512173023491 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.95 11.86 1.83 1.34 3.44 0.68 -0.32 -0.24 -5.52 -2.24 0.16 1.38 -0.15 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 776.048 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 227.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 3 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.06 10 0.44 11 0.5 12 0.62 13 -0.11 14 -0.01 15 -0.29 16 -0.15 17 0.06 18 -0.11 19 -0.3 2 -0.08 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.38 4 -0.57 5 -0.57 6 -0.42 7 -0.49 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 14 16 17 18 rings 6 6 7 8 9 11 12 rings 19 0 0 0 1 1 0 0 1 3