57515265 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 31 31 33 33 26 15 23 18 32 10 13 18 11 16 17 32 33 57 12 34 35 14 36 37 19 20 15 24 21 22 26 28 38 39 29 40 41 23 21 42 22 43 44 45 46 47 25 48 27 30 27 49 50 51 52 53 54 55 31 56 32 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 30 25 56 31 1 32 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -0.3989 -3.008 4.8673 4.3504 2.9437 0.027 2.4151 -4.2983 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-2.069 -1.2875 1.1578 0.7515 -0.45 0.352 2.5982 2.1168 0.4101 1.267 -0.6097 0.067 -2.1218 -0.4065 2.8785 -0.0985 2.3065 -0.6585 -1.6736 -2.1932 1.6459 -0.7274 -2.1014 -2.1855 -2.9315 -1.7631 -0.3211 -1.9176 2.0502 -1.3482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D9D0100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.3952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18190203298731405740 10256941 240 15752035503343514041 10675989 125 18335423495164896672 10815517 723 16678637257814540707 1100329 8 17833830465371276944 11513181 2 18269568138734450910 12100795 323 16750991235087502433 12355185 1 17763138546960019693 12788726 201 18409728435103671344 13383668 90 15977853927553684852 13402501 40 18044367460123832157 1361 2 17980751963957119343 13773456 30 17259612068586402873 14537116 161 18265873827943362181 14681490 219 18411140246883451325 15210252 30 17895760728388882100 15297060 5 16761678999099603577 15351339 4 18262784182730901345 15968369 153 18340764820000874209 16988056 13 18124032600873895301 17909252 39 18270953566445598482 20567600 299 18051695743614180073 20737093 15 17109568911305475941 20764821 26 18264775358905902953 21133410 62 17248646158381908213 21344244 181 16831791548188215542 21860390 5 18124875908848539647 238918 7 17836624680784171480 3388396 114 18411425041690722564 354706 35 17039771332920055405 4066623 53 18409444800111592102 4403749 210 16035755674625716825 44426695 316 17251742361333794077 513532 50 18198892785383772474 57527358 35 15624568772738204704 6004065 56 18053938738750124816 6287921 2 15603982208045387089 86090 222 17752751701161943275 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 647 9.7 7.82 1.78 7.89 10.44 -0.03 -7.35 6.61 3.76 -1.81 0.08 -0.33 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1373.94 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.3 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 46 13 28 57 31 42 67 21 11 15 50 55 47 32 64 41 43 45 63 54 16 2 17 19 39 23 7 36 6 52 4 38 62 51 5 34 65 59 26 68 49 35 33 30 56 48 10 44 22 40 58 53 18 66 27 60 14 61 20 12 8 25 24 3 29 37 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.24 10 0.44 11 0.41 12 -0.14 13 0.12 14 -0.14 15 0.08 16 0.27 17 0.27 18 0.57 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 0.03 26 0.19 27 -0.15 3 -0.19 30 -0.18 31 0.12 32 0.62 33 0.58 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 56 0.15 57 0.37 6 -0.57 7 -0.48 8 -0.81 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 5 1 9 31 32 33 rings 6 12 14 19 20 21 22 rings 6 13 15 24 25 26 27 rings 6 4 7 13 15 18 23 rings 33 0 0 0 1 1 0 0 1 6