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-1.4635 -2.1851 -0.9463 0.5229 -0.784 -0.249 0.857 0.1834 -1.5596 0.255 -1.4479 2.0407 2.9528 2.9322 -1.9728 -1.1168 2.1389 3.0264 3.7161 2.0877 -0.2963 2.1144 1.3455 -1.6464 -0.0098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F850CE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14117800210590891983 10369192 42 12175618477530969137 10670039 82 14707198899703105887 10917259 69 17897153638730496429 10930396 42 16272204172587486091 11103572 95 17986961743342315863 11386260 185 15936414489395244398 1200032 147 11600006544562960116 12838863 1 18335698347286641274 13383665 225 13696403584609478791 13668630 136 18040714757995049790 13782708 43 17749113296441219300 14849402 71 16987985207536401160 14918687 75 18341891905925267046 14931854 50 16153707605074983320 15064981 113 14562519670103859882 15064981 194 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406291 66 18334857204059377682 4107672 100 12540990606989113729 4339292 15 17241041008630724154 4403749 210 12679461985475251061 44880568 143 16660361463748201052 474113 269 18409725158280845895 50009960 94 17130694167300160503 5718773 13 18333450945661106054 5758199 1 11672060848175949300 59682541 35 16917344849072854546 6126387 218 18272929398121820873 6201320 221 15792553164547679490 6201320 82 12749513052724636002 96874 4 18341611555386027751 9689198 14 9799691523684402096 9953998 17 14548735123581663575 9962374 69 18335134332924427838 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.32 28.25 2.8 1.86 15.27 0.15 -0.98 27.91 -3.51 0.3 0.05 -1.35 -0.96 -2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.52 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 88 50 181 128 74 16 111 159 51 60 174 113 84 68 163 71 40 38 80 101 125 166 180 79 116 146 3 67 143 153 41 156 42 69 4 58 83 124 120 135 107 131 35 2 98 157 94 75 172 49 178 100 183 140 78 151 109 108 87 12 142 119 45 90 129 112 53 8 66 179 48 97 162 173 89 96 28 5 127 118 46 117 17 29 177 149 77 126 148 62 86 139 44 167 61 55 95 122 15 27 176 160 102 37 136 106 20 65 54 171 93 165 130 31 155 150 59 169 91 57 141 47 56 70 11 137 25 43 103 138 184 13 144 26 72 39 154 114 22 105 6 73 182 21 132 34 164 85 10 115 99 32 152 52 76 133 168 19 23 30 14 110 158 18 104 147 81 9 123 24 64 175 92 121 170 63 7 161 134 145 33 82 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.45 10 -0.98 11 0.3 12 0.3 13 0.37 14 0.37 15 0.57 16 0.06 17 0.18 18 0.01 19 0.41 2 -0.57 20 -0.15 21 0.23 22 0.26 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 29 -0.15 3 -0.65 30 0.16 31 -0.15 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.42 57 0.42 6 -0.84 7 0.05 8 -0.57 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 9 acceptor 3 7 8 18 cation 5 7 8 18 20 21 rings 6 20 21 23 24 26 27 rings 6 5 6 11 12 13 14 rings 6 9 19 25 29 30 31 rings 31 0 0 0 0 0 0 0 1 2