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0.0079 -0.0711 0.0591 0.0834 -0.1859 -0.1945 -1.1091 1.2988 -0.29 -1.0862 1.3217 0.1292 -0.4873 1.6737 1.7712 -1.8817 -0.6611 1.2237 -0.0063 -2.1845 -2.3667 0.6598 -0.8354 0.4824 1.5208 -0.5773 1.3384 -0.7955 -0.0481 -0.7769 0.9741 -0.466 -0.2798 -2.0625 2.2345 -2.0147 2.268 0.1471 -2.4014 -1.6921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042171B400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 115.7474 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18199455598642032263 11136131 41 18334569110849502218 11204353 107 18194122043561201447 11227688 84 18267037067757902748 11719270 70 18338510958328391520 11963148 33 18336824196043922130 12107183 9 17766291877220148145 12202916 173 18114174289609540184 12655387 17 18125172542115479677 1361 2 18338517576756995561 13692114 37 18267575991711957594 15320467 1 18338800121223027059 15483637 11 17545602717576416275 17492 89 18267303140681079427 19319366 153 18198053875196780684 20028762 73 18341897424430403348 23559900 14 17761204424228354224 23569914 152 17834921250627737485 25222932 49 18343865515351576220 3044373 233 18044123265875312595 3103668 31 16967185986069619492 373842 8 18410006615978103482 3882209 13 17975664261150743731 4280585 95 17469884381895098658 444735 86 18410009922854533567 4756261 7 18118936184929376362 50009960 94 17825088338756212050 59755656 215 18334576875347869964 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.92 17.52 7.47 1.13 24.42 7.39 -0.12 8.86 -3.2 -9.31 0.17 0.15 0.77 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1321.311 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 23 55 46 109 56 64 68 13 83 73 78 35 108 81 66 92 74 7 11 71 110 34 42 10 70 63 86 98 58 102 30 105 16 6 52 87 103 50 28 19 113 32 60 80 101 84 29 9 18 62 24 72 79 99 91 47 39 97 96 85 43 26 114 37 100 67 107 90 51 2 17 65 21 111 69 41 49 33 77 93 61 15 76 40 48 27 75 53 36 44 112 104 94 38 82 45 25 89 88 57 20 14 22 59 54 3 106 8 4 5 12 31 95 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.36 12 0.27 13 0.27 14 0.27 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.72 22 0.41 23 0.51 24 -0.14 25 0.09 26 0.16 27 -0.15 28 -0.15 29 0.54 3 -0.81 30 -0.15 31 -0.15 32 -0.15 4 -0.6 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.87 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.62 60 0.37 7 -0.62 8 -0.8 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 1 8 donor 4 4 6 7 21 cation 6 15 16 17 18 19 20 rings 6 24 27 28 30 31 32 rings 6 3 9 10 11 12 13 rings 6 6 7 21 22 25 26 rings 32 0 0 0 0 0 0 0 1 21