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2.5264 -2.1221 0.962 2.3292 3.3851 2.4492 2.65 -1.9147 3.8197 2.8991 3.6029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412A73B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 166.525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18411705348842906542 10462385 53 17775570819028839798 11007060 377 18342740706255526697 11135926 11 17967534537290002321 11136131 41 18189894210619463290 11513181 2 18127418856575705991 11578080 2 17416119722847229184 12104220 1 18343018908984128637 13383668 90 15574715816076025683 13692115 27 17900266604333698863 13782708 43 17916599647726306790 13811026 1 18410855481624103816 14279260 333 18342449340249514119 15021287 119 16805332089255933428 15131766 46 15432600738361366278 15183329 4 18343586243856910614 15328829 1 17676202490165036410 19958102 18 18342469122589115839 21814621 53 15194734385024173639 3383291 50 18412830187607899378 3504750 166 18198624530443895694 4403749 210 18335980878777717056 563151 74 16558757789354329470 6009941 240 17022621987672852723 6376802 137 17561369495612847193 6691757 9 18411141333631828090 9896288 288 18128821841654789505 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 836.85 22.89 3.63 2.21 41.95 0.74 -0.04 2.28 0.52 -4.84 -0.63 -1.64 0.51 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1783.266 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 22 13 48 61 50 49 57 45 26 58 35 51 7 33 44 16 27 59 41 40 62 4 25 36 17 60 5 52 54 23 53 14 3 28 56 8 46 19 29 34 37 15 39 43 6 31 38 30 21 47 2 55 20 32 24 42 9 18 12 10 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 1.33 10 -0.84 11 -0.85 12 -0.62 13 -0.48 14 0.37 15 0.36 16 0.37 17 0.36 18 0.28 19 0.41 2 -0.34 20 -0.15 21 0.11 22 0.2 24 0.12 25 0.57 26 0.16 27 -0.14 3 -0.34 31 0.3 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.14 37 -0.14 38 -0.15 39 -0.15 4 -0.34 40 0.14 41 -0.15 42 1.16 43 0.14 44 0.19 5 -0.19 54 0.15 58 0.4 59 0.15 6 -0.68 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 73 0.15 77 0.15 8 -0.65 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 12 19 cation 3 22 29 30 hydrophobe 6 10 11 14 15 16 17 rings 6 12 19 20 23 24 26 rings 6 27 32 33 36 37 38 rings 6 28 34 35 39 41 44 rings 44 1 0 1 0 0 0 0 1 1