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PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18186514402882136386 11103572 95 18199188390929727942 11135926 11 18261105249676161735 13008946 119 17838054806690474657 13248334 5 17902232552361895652 13631057 29 18342738515975420179 13782708 43 18342460297370059302 14068700 675 18342458183697393585 14394314 77 18335703815059103185 14856354 85 16845566535198823260 20028762 73 18411141342396186910 20105231 36 18339645518329985750 21033648 29 14116424731247581379 21223535 225 15647042725800781879 21814621 53 14201694112364706556 21987483 16 18264766739676874826 23559900 14 18051688043877054287 249057 25 18337123319152034988 25025965 108 17823401714258654986 3004659 81 18336826511273673511 3504750 166 18265336093236577988 4280585 95 18408604781775876615 5028188 123 18128840590057020388 5718773 13 18334855035021408430 57527295 17 17095788950863558913 6376802 137 18130516322089766363 6697151 62 16443062825141561508 96874 4 18335979852538989806 9896288 288 17774169993611326217 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 699.24 22.49 4.41 1.82 35.41 1.18 1.34 -22.57 2.15 -5.21 0.52 -0.69 1.96 -4.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1490.456 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 90 125 109 84 129 117 108 93 96 105 52 70 110 82 111 135 47 23 35 43 76 136 141 89 113 104 126 74 88 92 9 63 114 44 118 130 94 140 81 97 22 131 116 106 73 107 102 128 16 46 32 134 127 101 34 133 122 138 137 64 91 20 48 100 30 33 62 121 41 10 56 66 19 87 112 61 103 79 45 132 139 67 78 60 18 37 95 17 50 49 119 58 7 54 68 25 8 28 55 75 85 12 98 99 21 6 31 65 5 11 72 3 36 27 42 80 59 86 71 83 77 51 53 4 38 123 115 120 69 15 24 40 39 14 124 57 2 29 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.36 12 0.27 13 0.27 14 0.28 15 0.27 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.36 21 -0.15 22 0.41 23 0.51 24 0.47 25 0.55 26 0.28 27 0.18 28 -0.29 29 -0.14 3 -0.81 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 0.14 35 -0.15 36 -0.3 4 -0.52 5 -0.62 51 0.15 52 0.15 55 0.15 59 0.15 6 -0.62 60 0.4 61 0.4 62 0.15 63 0.15 7 -0.63 70 0.15 71 0.15 72 0.15 8 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 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 36 hydrophobe 1 8 donor 3 5 6 24 cation 4 4 7 8 25 cation 6 16 17 18 19 20 21 rings 6 27 29 30 31 32 35 rings 6 3 9 10 11 12 13 rings 6 5 6 19 20 22 24 rings 36 0 0 0 0 0 0 0 1 2