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5.638 -1.9344 -0.1747 -1.2322 0.1609 -0.9026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446F97900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.2385 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17826551909128223785 107951 10 17748828501359589857 11093857 51 17841111560536161351 11578080 2 17773586324941930616 12156800 1 17690225605446695318 12608794 3 18128277733469181411 1361 2 18199188382471214006 14028597 1 16844185462953603195 14040221 310 17975145541799555492 14279260 333 17749665170534288986 15082195 135 17837745870003590069 15274700 242 17749655334683848706 15361156 5 18187370978163725380 19315092 285 16911718841283470214 19319366 153 17459455676644565776 20764821 26 18055370041561493334 21133665 82 18115870690565258404 3383291 50 18413108355237973303 5080951 261 18189875635523496588 57527585 103 16953653076199645441 70251023 43 17616531104782838387 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 783.36 10.6 5.66 3.66 19.85 2.89 -4.62 -4.28 3.48 -2.06 3.48 -3.29 2.41 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1694.357 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 432 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 27 36 40 4 8 17 6 30 12 2 20 23 34 32 14 15 5 35 26 7 13 22 18 28 37 25 29 16 21 39 33 10 38 11 3 19 9 31 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1