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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FD5A600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.2856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 8214150625374409105 11421498 54 16343434920532253122 11578080 2 17461998757267551748 11796584 16 18131354073374118005 11963148 33 18188201108857426259 12166972 35 10809335638364448159 12293681 25 17750255663284226611 12592029 89 18340199709662896536 12596602 18 17346607391438956393 13009979 54 16054642582728618182 15183329 4 18340483380032546313 15537594 2 18059851796937405023 17093844 170 18336266859143044187 17134984 74 18337944688956327751 17492 89 17845099454385765573 20028762 73 18338796822413219906 20567600 347 18259984872964931986 20645477 70 18272934890567354045 20775438 99 18335693954047138619 21033650 10 16226892104237604797 21197605 99 18126850623379850679 21421861 104 18340477902899646271 21521721 280 17702383038348186704 21623969 137 17988649635767433005 22224240 67 18270392910173934240 22393880 68 18265902349845182789 22956985 138 18046334246435834650 23419403 2 16621586181668217652 239999 70 18272937124008188500 25222932 49 18341045315777775879 25223398 141 14346367874118059721 33824 294 18412262826701576212 404807 78 17678471963806899875 4073 2 18410299133863988137 4340502 62 18130502024054356080 5104073 3 17916871210061183033 54076057 255 12391512039520241258 57359948 33 17676479507208443525 59755656 215 18410857680631528583 6433294 58 18410575046599938115 7399639 24 18337656577564516020 81228 2 17764281227314512576 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 496.64 13.31 3.88 1.42 29.74 4.47 -0.05 0.69 -0.9 -3.47 0.9 -0.99 0.69 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1015.213 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 288.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 68 187 160 71 90 129 66 44 65 103 98 173 127 148 88 115 159 164 165 178 101 128 60 179 46 14 62 119 166 188 61 139 182 145 70 108 105 110 17 168 144 193 113 147 175 150 180 34 169 96 82 158 78 189 135 19 134 67 151 116 84 85 83 167 174 153 92 49 117 177 141 131 79 161 121 93 97 109 102 64 21 156 118 191 137 95 183 186 7 89 74 9 130 124 184 133 125 50 53 22 192 87 185 77 155 149 104 136 157 142 35 72 41 120 111 132 32 57 126 33 163 143 26 112 81 73 171 28 100 24 181 29 146 190 5 15 55 54 122 91 106 30 25 75 47 4 140 16 86 176 51 170 38 11 40 114 27 43 23 94 69 56 99 154 48 42 36 8 152 80 138 58 12 172 20 37 18 162 63 39 52 13 10 2 59 3 76 107 123 45 31 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 1.45 10 0.41 11 0.36 13 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 24 -0.15 25 -0.15 3 -0.65 32 0.36 33 0.42 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.91 52 0.15 53 0.15 7 0.27 8 -0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 11 22 23 hydrophobe 3 6 14 15 hydrophobe 6 12 13 16 17 18 19 rings 6 8 9 20 21 24 25 rings 25 0 0 0 0 0 0 0 1 1