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-1.395 -0.2116 -0.4864 -0.2944 -0.4817 0.6239 0.9321 -1.3723 1.0809 -1.2235 -0.6086 1.6368 0.003 0.4079 1.5168 0.1126 -1.8116 -1.7757 -0.0728 1.1736 0.2796 -2.4087 -1.4022 0.5846 -1.1248 1.7788 -2.3458 -2.0752 -1.4716 2.5074 0.3292 2.2976 0.59 0.8415 0.0802 -0.3493 -0.3829 0.3818 -0.9761 1.2291 -0.8049 1.3918 0.23 -0.0106 0.2954 -0.3196 0.2929 -0.4043 0.2027 -0.4948 0.4035 -0.8443 -0.191 -0.1239 -0.7401 -0.2971 0.903 -1.5751 -1.5437 0.7565 2.2185 -0.3912 -1.8006 1.9502 1.9953 0.5855 -0.6328 -0.8002 0.8832 -1.3276 -0.0508 -1.1445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D850A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.6049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186519929639037937 10066227 112 18413106169384319657 10299344 5 13183021817393235868 106641 1 13695595459344336581 10670039 82 18060420171108032425 10835480 77 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14779274124117949213 59755656 520 17821723970439993138 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 484.68 22.54 1.74 0.99 0.87 0.7 0.12 7.47 -2.96 0.59 -0.04 -0.3 -0.04 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1037.301 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 269.4 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.02.08 1 99 52 93 60 32 79 9 80 61 36 28 27 18 67 10 40 87 88 98 64 59 65 26 53 101 82 103 74 44 69 6 94 107 39 50 70 68 86 19 91 5 57 81 63 97 42 47 78 30 38 51 54 17 105 31 41 95 49 34 4 90 16 43 75 83 15 62 84 55 3 48 23 13 2 100 35 25 104 96 76 37 73 72 85 7 106 71 21 89 12 24 58 20 77 33 102 92 56 8 29 66 46 14 45 11 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 10 0.37 11 0.2 12 0.1 13 0.04 14 0.23 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.07 22 -0.15 23 -0.15 24 0.48 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.18 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 cation 1 4 acceptor 1 5 acceptor 5 2 4 11 13 14 rings 6 12 15 16 17 18 21 rings 6 13 14 19 20 22 23 rings 6 3 6 7 8 9 10 rings 24 0 0 0 0 0 0 0 1 1