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ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433479700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.7055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 69.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15608453552363513408 10616163 171 18340488958187378367 10675989 125 17184169661798258789 11014199 57 17910107254665991391 11513181 2 17845091779575140087 12166972 35 12031198712408357209 12422481 6 18198881666504857778 12553582 1 18411407423724207395 12633257 1 18339079281433287667 13122387 1 17907576926507353735 13140716 1 18411415146350154256 13224815 77 18042116708208281631 13402501 40 18342741780387955023 14223421 5 18338227297255388493 14251751 93 18335135375752407709 14765038 42 18199202714650824817 14790565 3 17908993110079376153 1601671 61 18343019965562063566 19319366 153 17677054533982530123 19930381 70 17041478891536748779 20775438 99 16186032444048007999 21033648 29 17489574667536847234 21133410 221 14805669709120195891 21236236 1 18411979183140680730 21421861 104 18043243536219003162 21634736 98 18335982055619354920 221490 88 18337676433223932656 23557571 272 18131637776900525074 23558518 356 18189621720486605416 23559900 14 18338791329324725993 3298306 158 17760077420583352021 3633792 109 18340193095872729301 463206 1 18408608088468496073 469060 322 16950008041099493991 5309563 4 17474111381176052779 6287921 2 17977948208916069061 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 529.03 9.58 3.86 1.3 3.37 0.08 0.07 0.19 -0.35 -2.45 0.34 -0.08 0.32 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1113.099 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 298.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 87 88 124 93 10 129 27 131 29 68 130 45 98 69 84 103 21 148 109 82 34 2 114 99 39 67 59 121 140 91 47 37 36 43 149 96 107 28 112 75 61 48 95 41 35 74 22 146 125 66 42 136 119 94 83 123 33 111 100 135 122 62 133 44 108 24 63 89 51 57 113 32 9 101 143 16 71 116 70 105 118 120 102 15 49 144 80 12 53 97 117 8 26 77 38 50 7 6 5 81 55 78 18 138 54 60 64 134 20 104 115 4 141 76 19 106 73 23 58 142 40 72 139 137 13 14 25 92 31 30 126 11 127 56 85 147 65 46 132 90 52 128 145 86 110 17 79 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 1.1 10 -0.99 11 0.32 12 0.11 13 0.36 14 0.05 15 0.58 18 0.28 19 0.66 2 -0.65 20 0.66 21 0.33 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.65 4 -0.57 40 0.5 44 0.36 45 0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 6 -0.65 7 -0.57 8 -0.57 9 -0.59 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 3 6 7 19 anion 4 9 11 14 15 rings 6 23 24 25 26 27 28 rings 7 1 9 11 12 13 14 15 rings 28 4 4 0 0 0 0 0 1 2