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13134695 92 18341611551180276548 13257819 37 10087350197229934840 13583140 156 18197788893316817127 13590594 115 18340492162280928465 14028597 1 17824254904884130682 14068700 675 17917988360734242161 14849402 71 18339085994357057573 14955137 171 18412825767785306492 15131766 46 16269639094055089026 15295992 7 18335146440194485963 15775530 1 17827650458451612442 16087824 20 18124880049846710077 17349148 13 13686295794608449451 17980427 23 17560534918736308209 18335252 114 18340477852209241757 18393751 57 16970546102093817265 18681886 176 18342448223837201603 20238998 120 18343017753691277744 20832881 197 18335140877747880298 21133410 127 17898277549725116133 21285901 2 17915464883033488662 22224240 67 8646474211526238391 23559900 14 18337668719626140867 244849 19 18117568533085026290 249057 25 17775292694817150515 249057 3 18343581824778746295 283562 15 18192152582275754442 340366 18 18060134358161364895 345986 75 17971458616574351050 4258327 124 10878548830461496698 437815 12 18411703145112908910 508180 173 18335140843725960625 57527295 17 18196379331867201004 6086070 43 18334285475345810579 6443956 14 18412825811320658620 7399639 24 17472147648612373539 9981440 41 17619901103421484681 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 589.82 11.95 5.2 1.45 7.68 8.81 -0.34 -7.8 1.99 -4.97 -1.46 0.28 -0.17 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1270.142 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 88 29 98 66 50 55 96 69 89 81 64 23 78 75 27 94 47 93 103 91 31 54 33 62 56 58 99 39 82 101 76 92 51 87 80 90 97 95 35 70 20 100 5 32 83 44 77 86 34 12 24 74 10 49 40 65 84 25 73 79 38 30 63 14 57 60 36 67 21 52 17 41 102 53 46 16 9 43 61 37 7 45 26 59 15 4 22 28 71 42 11 18 48 19 13 68 6 85 3 72 2 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.53 10 0.27 11 0.55 13 -0.12 14 -0.14 15 0.62 16 0.08 17 -0.15 18 -0.15 19 -0.03 2 -0.57 20 -0.15 21 0.48 22 -0.15 23 -0.15 24 -0.14 25 0.14 26 -0.04 27 0.14 28 -0.15 29 -0.15 3 -0.28 30 -0.01 4 -0.81 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.47 50 0.15 54 0.45 58 0.15 59 0.15 60 0.15 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 5 3 26 28 29 30 rings 6 14 17 18 22 23 24 rings 6 4 6 7 8 9 10 rings 6 5 13 15 16 19 20 rings 30 1 0 1 0 0 0 0 1 8