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0.0342 -0.0123 -1.6826 -0.3031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424CD2200000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 167.6445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 14261360120469254396 11374522 79 17489590051935205582 12559415 141 18335148605207371387 12758862 56 15984820498057425155 13150687 139 17967250918381007419 13553643 46 11312058747242871147 14118638 360 15792277230105243893 150020 25 17458341970856783961 15064986 266 18040433275299180393 15247644 1 18343866614763886222 15347590 135 13110964198408606126 15840311 113 17749952279811785765 16728433 110 18130500928896036696 1754911 235 17531237371528134613 1818759 1 18060698385935013415 18365409 1 17168990148669104395 20105231 36 18410294704924452887 2026 5 17988362577106839414 21792934 111 13254802347481104489 21792938 703 17894917365270331115 21895431 317 18340486661039920902 22149856 69 12967131644328327184 232437 2 18409730686510260875 23576562 1 15213595554154221943 24771293 8 12468626194200597159 306946 40 8070028861460835007 3178227 256 16128654189165028829 335352 9 16225767419405430445 3383291 50 15626216948619813853 3711267 37 12613039340382903238 3986486 107 17676488303212125404 44389302 135 16845293834434480750 45377200 153 18115586084811474379 54039377 194 18187643635972691773 5719381 82 17489870431684751582 6126387 218 11887958761916839041 6673363 416 16370724812773001341 9937071 3 17131837560054846422 9980921 7 13406798826721073075 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 805.11 48.7 3.07 1.64 33.76 1.07 0.58 49.1 -11.63 -4.66 -0.65 0.49 0.02 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1732.819 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 46 52 48 11 58 56 54 15 57 40 12 39 49 23 25 41 55 18 36 29 17 37 21 45 44 31 50 33 16 9 14 26 51 27 43 32 42 30 38 47 1 34 2 22 5 24 28 8 35 20 4 53 7 6 13 10 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.57 10 -0.62 11 -0.62 12 0.27 13 0.27 14 0.37 15 0.37 16 0.41 17 0.11 18 -0.14 19 0.54 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.54 24 -0.14 25 0.11 26 -0.15 27 -0.15 28 0.1 29 0.41 3 -0.36 31 0.37 32 0.37 33 0.31 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.47 39 0.28 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.56 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.81 66 0.15 67 0.15 68 0.15 7 -0.84 8 -0.6 9 -0.84 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 1 9 cation 3 10 11 38 cation 3 8 10 29 cation 6 10 11 29 30 33 38 rings 6 17 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 30 33 34 35 36 37 rings 6 6 7 12 13 14 15 rings 42 0 0 0 0 0 0 0 1 5