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10074138 170 17906731402102511264 11297750 10 18187355567577681775 11488393 25 18265605670615743684 11578080 2 18113620118727598901 12293681 160 17615375118566940429 12293681 4 18194683657293347404 12788726 201 18118714070152506054 12988421 55 17405126908577558688 13140716 1 18339647724349479620 13383661 66 12976186122293185641 13540713 4 17970325187879722695 14444916 359 17833550472749802672 15347590 135 18260823835430120706 15420108 30 17627797740139730094 15775530 1 18262225733581427453 16114785 44 17693935198364387337 17980427 26 17839749505830581973 18603816 31 14057578778465834466 19611394 137 18335129926404579298 20101258 96 18341049610232952662 21639891 77 18262232218707457909 22956985 138 18116989099458715170 244849 19 17970328508026982359 3418910 222 18335987481392086620 376196 1 17037190594388569293 4058900 60 17546748391586425953 44802255 64 10159117520214278930 469060 322 18268165175067335794 5171179 24 18336258046497867631 6086070 43 18412269441415429519 6376802 137 18187928344284992506 6697151 62 18339067281521970767 79837 15 17544766629203777010 9896288 288 17978508638140763458 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 701.04 11.28 8.03 2 0.67 16.79 -0.41 -19.58 5.55 5.31 3.48 -0.76 -0.72 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1529.888 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 42 52 49 21 31 28 51 55 4 11 24 37 27 53 8 3 41 50 18 30 35 22 45 33 19 47 34 43 5 16 15 17 48 39 12 9 25 10 29 7 13 40 26 23 6 14 54 2 36 46 32 20 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.19 12 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 17 -0.1 19 -0.2 2 -0.57 20 -0.2 21 0.63 22 -0.15 23 0.41 24 0.28 25 -0.15 26 0.26 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.36 48 0.1 49 0.1 5 -0.81 50 0.1 51 0.1 52 0.1 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.05 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 5 7 12 13 18 22 rings 6 18 22 25 27 29 30 rings 6 28 31 32 33 34 35 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings 36 1 1 0 0 0 0 0 1 1