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17829621895659068131 11477941 20 18050018971270563612 11763715 3 17904505221557711182 12660671 118 16961531743212626433 13782708 43 17202763825305617047 14117953 113 17684647632493538924 15064981 113 18268139864566123479 15297060 5 17984985895104000801 15705408 1 17759223478253066831 16067690 210 18192998342186660199 24771750 20 17766275372208429023 25223398 141 18342727508090246354 3388396 114 17758405454118190140 4394409 98 18121210974743634253 44344687 77 17399809683674082947 6700243 42 17915206665077689742 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 817.73 14.86 9.9 2.2 17.54 1.57 0.18 0.65 4.14 -16.84 4.05 2.64 0.96 -3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1706.956 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.6 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 83 89 27 45 65 74 14 55 18 87 48 70 64 43 46 26 33 73 88 71 37 66 86 63 50 11 29 54 28 22 56 44 36 21 80 59 76 78 9 58 75 82 2 84 31 23 30 68 6 47 32 3 67 8 81 34 20 41 51 4 72 5 69 53 57 40 49 35 25 19 42 39 60 62 38 7 17 24 13 10 77 16 85 15 12 79 52 61 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.36 10 0.37 13 0.27 14 0.27 15 0.41 16 -0.14 17 0.41 18 -0.14 19 0.1 2 -0.36 20 0.14 22 -0.15 23 -0.15 25 -0.15 26 0.31 27 -0.15 28 0.72 29 0.37 3 -0.81 30 0.37 32 -0.15 33 0.08 34 0.08 35 0.37 36 0.27 37 0.27 38 0.27 4 -0.87 41 0.28 42 0.28 5 -0.84 54 0.4 57 0.15 58 0.15 6 -0.62 61 0.15 62 0.15 7 -0.62 72 0.15 73 0.4 8 -0.87 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 31 hydrophobe 1 4 donor 1 5 cation 1 8 donor 1 9 cation 4 6 7 8 28 cation 6 16 18 19 22 23 25 rings 6 21 26 27 32 33 34 rings 6 3 10 11 12 13 14 rings 6 6 7 17 21 26 28 rings 42 0 0 0 0 0 0 0 1 9