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-1.5861 1.3678 -1.3967 0.1994 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FBF0C600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17321220621584672637 10816530 90 17827621575456131277 12100795 323 17760935434140830284 12156800 1 16696067176121026130 12553582 1 18194131711294168856 12788726 201 17543347159829344931 12838863 1 18264470824783296698 13122387 1 18338529620087769570 13402501 40 18261110785450525974 1361 2 18412818097390752407 13642711 20 18410847768090077607 13773456 30 18123457543170562568 13911987 19 18264784310151160748 14659021 117 17472974004952902530 15328829 1 17703522008789291051 19026451 147 18192136123233251442 19930381 70 18411139108363631475 20764821 26 18409739451942614470 20775438 99 17472933404305274949 21133410 171 17179076793211738603 21857420 4 17036925324080158181 23559900 14 18408317813172406641 238 59 18410575089185211458 3298306 158 18335135448914297919 3882209 13 17613972128876878090 4403749 210 17047659225017327896 463206 1 18265621987127799407 5309563 4 18341055116338873686 532947 4 18411134779184361705 6004065 56 18341035398339189828 653340 110 16758033606994933856 6669772 16 18197489838690642205 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.14 9.37 6.37 1.36 6.91 0.07 -0.07 1.28 -3.8 -6.62 0.26 1.36 0.43 1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.242 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 123 105 97 78 11 151 181 75 44 141 100 163 58 135 114 14 71 121 29 21 116 56 179 22 46 19 55 93 81 158 109 170 69 26 161 139 124 66 164 45 43 118 111 67 57 155 6 160 145 60 153 24 127 142 173 131 129 130 82 147 35 32 84 110 176 31 117 27 63 89 133 166 126 180 171 157 87 52 47 42 119 146 73 59 104 122 144 4 136 9 50 152 138 113 72 2 165 18 90 30 39 154 137 172 103 101 106 134 64 28 65 112 159 143 76 8 62 48 15 169 17 115 20 51 85 98 34 177 41 33 94 95 61 140 99 74 182 102 167 10 162 68 13 36 86 5 128 77 38 168 7 120 148 37 70 23 156 88 125 96 150 12 174 3 54 80 79 107 92 83 49 53 40 16 91 175 132 149 178 25 108 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.14 11 -0.14 12 -0.12 13 0.1 14 0.62 15 -0.04 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.54 24 0.14 25 -0.14 26 -0.15 27 0.16 28 -0.15 29 0.16 3 -0.54 38 0.15 39 0.37 4 -0.6 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 6 16 17 18 19 20 21 rings 6 3 11 12 13 14 15 rings 6 6 25 26 27 28 29 rings 6 7 8 9 10 11 12 rings 29 0 0 0 0 0 0 0 1 8