54717301 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 16 8 8 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 2 2 3 4 5 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 15 15 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 5 6 21 13 36 14 16 9 11 14 26 16 18 29 37 38 11 13 15 17 13 14 16 19 27 20 28 21 22 20 30 31 23 24 32 25 33 25 34 35 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 5 6 21 -1 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 -2.7239 0.92 1.438 -0.5553 -2.1256 -3.8753 3.2008 -1.2317 -1.0578 2.9855 3.7612 1.0651 1.5887 1.9046 3.5749 -0.3294 5.0899 -2.6438 4.9024 5.6588 -3.4409 -3.2345 -4.829 -4.6226 -5.4199 3.7863 3.0161 5.6867 -0.8478 5.3447 6.69 -2.6957 -5.4802 -5.0842 -6.5006 0.0189 -1.3897 -0.3033 -1.9604 -0.877 2.9671 2.5846 -2.4702 -2.8569 1.5428 0.5274 -3.43 -0.4088 0.3915 1.0958 -0.0167 1.9506 -1.5552 1.4977 0.0652 0.5736 -1.8854 -1.0761 -0.4795 1.7055 -0.4008 1.7842 0.7311 2.1062 -2.2115 0.6918 -0.3115 -2.7763 -1.3346 2.5643 -1.2017 2.6649 0.7928 -0.5419 -4.2072 -2.988 -1.1089 1.5147 -1.3074 0.8974 0.2971 -1.4641 -1.0161 -0.0278 0.0888 0.398 -0.4471 0.1127 0.6695 -0.7942 0.9527 0.3767 -0.737 0.0711 0.6656 -0.1782 -0.3772 0.6328 -0.2637 0.7463 0.2981 -1.6262 1.6155 -1.3946 -0.4541 1.1024 -0.3997 1.0046 -0.6017 1.1835 0.3867 1.655 0.6578 0.612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342EB7500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.5641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18342460382451877271 10622 236 18269537490027603431 11578080 2 17773309239600573104 11796584 16 18060423499680747494 12236239 1 18410016498497176960 12553582 1 18187914054569497634 12633257 1 18410856546939608495 12788726 201 18200325333287120512 13167823 11 18409731767850567477 13726171 33 17556609812623674369 14866123 147 18342739650564801991 15250474 111 18340198682707062718 15537594 2 18260549983265959714 17093844 170 18200601285241895662 17349148 13 18131352998978270229 17859628 97 18409448051439271515 1813 80 18115316566099867196 19141452 34 18341613676782970836 200 152 18334580101058713800 20511986 3 18337098012782623264 20600515 1 17632301150868005265 20612939 158 18040160625388441412 20775438 99 16546607369518794327 21033648 29 16009021804718502989 21267235 1 18336555936153677497 21634736 98 18263361554725189798 21781055 127 17344939359285533353 221357 26 17821725009805988157 23402539 116 18410853218593076704 23559900 14 18059846298688565984 3004659 81 18408604747326265910 338550 245 18410579448360810718 351380 3 18335138652975796642 3680242 22 18265057942116544994 46194498 28 16588312712847293108 463206 1 18260552242560883274 469060 322 14057566863921002971 5104073 3 17988647453871409977 5385378 56 17842007581398978153 559249 180 18339360764931464937 7226269 152 17489028158950389121 9981440 41 17398673888072809248 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.05 12.03 3.16 1.11 2.05 1.16 0.09 2.67 0.38 -1.52 0.55 0.14 0.06 -2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1022.659 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 5 46 44 19 6 2 39 36 51 10 22 52 14 13 26 15 16 28 43 49 42 27 8 7 37 25 35 33 12 30 18 45 50 23 47 11 48 20 17 4 34 32 24 40 9 38 3 41 21 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 0.49 10 0.03 11 0.12 12 0.03 13 0.05 14 0.62 15 -0.15 16 0.62 17 -0.15 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.36 38 0.36 4 -0.57 5 0.05 6 -0.5 7 -0.55 8 -0.55 9 -0.82 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 10 11 15 17 19 20 rings 6 18 21 22 23 24 25 rings 6 7 10 11 12 13 14 rings 25 1 0 1 0 0 0 0 1 36