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2.1945 -0.8031 -2.2213 -2.2584 -0.3801 -0.6821 0.2163 -0.1003 -0.404 -0.0447 0.569 0.5036 -0.1216 0.4778 0.1653 -0.6015 -0.4981 1.0728 -0.195 0.1236 -1.1772 1.583 1.7898 0.3714 0.6001 3.4139 2.1332 2.7714 2.5895 -0.8241 -0.4219 -2.6878 -2.8322 -1.7114 -3.2988 -2.2774 1.497 0.7657 0.7657 -0.3697 -1.5997 -0.8877 -1.387 0.4685 1.2666 0.2246 1.9908 -1.2135 0.5508 -0.1711 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343332000000027 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.1639 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17313939848605741988 10674148 151 17561092427863334396 10906281 52 18336556026643539198 11135926 11 18410845581824830830 12236239 1 18060700615476681533 12422481 6 17895480327148453887 12596602 18 18060422447825223003 13782708 43 17168416065759206458 14790565 3 18194684988997265084 14849402 71 18197218259514487985 16112460 7 18341611585207783368 16994733 274 16056300839584527146 19377110 9 18130499751990016699 20028762 73 18271509958696564022 20511986 3 18131627873143966313 21267235 1 18334854983866747062 21521721 280 18339639044700648280 21623969 137 18187366528044174147 21781055 127 18131075944461924008 22182313 1 17894908482518372527 2260408 40 18261125040953624277 23522609 53 18129394850242353905 23559900 14 18338220658111687808 3178227 256 18335416855889099954 3418910 222 15936699237079460716 5104073 3 18264198287437739962 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 593.68 17.57 3.55 1.65 15.07 1.82 -0.04 -3.89 7.34 -7.6 -0.55 3.64 -0.05 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1244.426 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 39 169 56 118 113 119 120 77 147 44 99 126 102 110 130 143 154 150 59 124 19 66 1 115 146 145 116 20 67 71 38 144 26 140 160 166 16 78 132 148 50 117 137 48 83 35 68 65 142 53 161 14 149 136 157 76 36 62 123 164 105 85 17 89 90 156 6 168 7 40 74 86 46 73 165 167 58 64 155 94 3 133 158 88 15 153 152 79 138 69 125 23 75 92 55 104 80 34 108 82 11 37 93 5 127 63 139 70 81 172 60 129 131 163 111 114 91 10 61 22 57 8 100 43 121 9 107 97 96 21 141 25 159 13 27 41 135 87 24 72 95 151 45 101 112 103 12 106 122 51 98 84 109 33 31 28 173 32 52 30 42 18 29 162 4 128 2 54 49 47 171 134 170 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.53 10 0.27 14 0.27 16 0.3 17 0.03 18 0.62 19 0.12 2 -0.57 20 0.03 21 0.05 22 0.62 23 0.44 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.29 29 -0.3 3 -0.57 30 0.28 31 0.28 4 -0.36 48 0.37 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.45 55 0.15 56 0.15 6 -0.81 7 -0.73 8 -0.48 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 19 20 24 25 26 27 rings 6 6 9 10 11 12 13 rings 6 8 17 19 20 21 22 rings 31 0 0 0 0 0 0 0 1 7