71312899 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 16 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31 2 32 2 33 2 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 6 8 9 10 15 16 12 28 14 29 16 30 17 18 34 13 18 27 13 14 20 16 21 15 22 17 23 24 25 26 19 31 32 33 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 14 13 20 2 1 13 11 16 12 21 2 1 14 4 12 15 22 1 1 15 2 14 17 23 1 1 16 2 5 13 24 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 -4.1717 -0.1357 1.6645 -0.722 1.762 -2.6012 3.6758 -4.1081 -4.8793 -4.6392 3.302 1.2796 1.8576 -0.2501 -0.729 1.2923 -2.2422 4.087 5.5577 1.6888 1.5563 -0.6396 -0.4729 1.6397 -2.7657 -2.5413 3.7555 1.3185 -0.4021 1.749 5.7993 6.1367 5.825 -4.9792 0.6805 0.6595 -1.8943 -2.7302 -0.0523 0.3053 2.0443 1.6685 -0.5243 1.467 -0.0431 -1.4205 -0.0173 -1.385 -0.6412 0.6307 -0.4425 0.9953 0.6994 -2.1289 0.5984 -0.9141 -1.2101 1.6682 -1.4043 0.1193 -0.8423 -1.2753 -3.1534 0.5868 0.4196 1.5875 -0.1196 2.0035 0.3843 -1.1095 1.5885 0.209 -2.3325 0.1118 1.0301 1.6809 0.7757 -0.742 0.0694 0.2963 0.0961 0.2213 -1.0309 -1.1718 -1.0354 0.5411 0.4174 -0.4339 0.9551 1.1314 -1.934 -1.2369 -1.0285 -1.9273 -0.3642 2.2538 -0.6059 -3.065 -0.612 0.6853 1.0908 1.9989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440260300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.0273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.158 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18187924023352225770 10610426 29 12324240559468609567 11132069 177 17967818236759293007 11796584 16 12973598924346370545 12251169 10 17530686524032871783 12633257 1 18190441913986791408 13103583 49 15140965019800364621 13140716 1 17678180597192652724 13675066 3 18260267430125435087 14123255 52 18412821378529183289 14252887 29 17240481364825772002 14911166 2 12895353317553328798 14955137 171 17312828173761939812 15209294 21 18409724075563925936 16945 1 17749934644633330846 18769570 83 17560795529215751272 19862831 5 12175625091906763687 200 152 10375874086539686138 20112054 13 18334855021814603631 21637258 2 12396568668222639272 21713013 43 12750936829438645693 22079108 93 18340201998579531403 22182313 1 17460017501548852558 23402539 116 18060129972756791892 23402655 69 13901919864753716099 23557571 272 17774163555387044127 2748010 2 17388514044170342454 276578 36 18334299746962699302 2838139 119 17346874568237923784 2916195 48 18131066064866004889 3009799 131 12607405481809941370 347723 3 13470694745534368214 4463277 69 11602805879328626056 465052 167 15574721312974475704 474 4 18343017830531047672 58807428 26 17968362533796569690 633830 44 17774167786493910789 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 337.06 9.87 1.91 1.45 1.49 0.6 -0.37 -6.17 3.26 0.12 0.73 0.07 -0.08 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 664.088 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 200.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 52 56 44 64 22 49 66 7 16 74 17 58 61 73 68 71 79 21 4 37 28 27 77 50 38 23 60 78 70 13 42 30 72 51 76 3 57 26 48 12 8 54 59 18 25 31 63 24 80 67 32 20 62 36 14 41 29 5 35 6 39 46 34 2 75 33 15 9 45 65 55 40 53 43 11 47 69 10 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 1.67 10 -0.65 11 -0.73 12 0.28 13 0.3 14 0.28 15 0.28 16 0.56 17 0.28 18 0.57 19 0.06 2 -0.56 27 0.37 28 0.4 29 0.4 3 -0.68 30 0.4 34 0.5 4 -0.68 5 -0.68 6 -0.46 7 -0.57 8 -0.68 9 -0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 12 13 14 15 16 rings 19 5 4 1 0 0 0 3 1 2