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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 5.3245 1.2363 -2.5282 -5.5548 -7.6965 3.0901 3.1781 -1.4796 4.0312 3.6334 4.1466 4.5832 5.097 3.4164 4.6997 3.6404 3.0789 2.4836 1.1905 1.5663 4.1661 1.7301 4.7422 0.8713 -0.5814 -1.2139 -2.6075 -3.9142 -4.1084 -4.9891 -5.3773 -6.2581 -6.4523 -4.4047 -8.7401 5.0282 3.1766 4.5053 3.637 2.6179 4.4651 5.106 6.1186 5.5754 4.2317 5.4391 3.7393 3.3891 3.5686 2.9084 2.3096 2.8934 1.2646 1.0582 0.4578 0.7365 2.2366 4.3813 5.0668 5.6378 1.2563 0.9112 -0.9142 -3.242 -4.8777 -7.0457 -4.7288 -3.6444 -4.0057 -9.6582 -8.9185 -8.5571 -1.4881 1.979 2.31 -2.0187 -0.2878 0.9761 -1.8364 0.4321 1.3359 0.699 2.8577 1.1062 3.2611 -3.1414 2.6233 0.2121 -4.252 -3.4331 -3.9334 -4.4199 -1.1096 1.3363 0.9849 0.8798 1.2641 2.4055 1.1013 0.7409 -0.477 1.6093 -0.8265 1.2597 0.0419 -2.8482 0.6557 0.9495 3.3267 3.2827 -0.3924 0.978 -3.1991 4.3522 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ncbi.nlm.nih.gov 2012.11.26 10169797 241 18409444752957356634 10794284 68 17248653206465321836 11070050 100 18129929191929501624 11443803 9 17460049564323879460 117089 54 17694232062214980774 1200032 147 16917062322013876520 12047536 79 17917141690038121689 12128747 34 18269837519531674261 12342043 65 18267307530179893724 12422481 6 18188474861376865474 12522641 24 18202283563706679345 12596602 18 17417813993473151947 13150687 139 17532965825366063206 13533116 47 18340210691888672607 14725015 67 17969779675109141531 15392192 104 18262245533686441249 15475509 35 18339924809821868286 15799311 1 18116738247682948581 16067690 210 16128109917824100603 17909252 39 18266741286018113570 19301679 30 17968378953730900429 1979834 28 18334855026014755177 21716022 299 17979660961070754446 21779490 81 16845584115043467099 23559900 14 18115309968798005093 3004659 81 17240492420193249493 3178227 256 18343576327520787330 437795 51 18273218612697930724 653340 110 17981034525392029982 86090 222 18261681393383897138 9896288 288 16755495934090117248 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 675.99 18.31 5.04 2.34 37.5 6.36 0.89 -4.43 7.15 -6.98 0.97 -3.69 -1.45 4.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1428.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 98 110 148 200 158 45 151 181 132 51 26 39 15 101 66 100 78 49 90 176 76 96 128 68 188 40 67 93 178 88 115 57 38 157 75 81 184 73 32 8 87 25 85 33 104 168 140 163 122 114 55 3 94 199 16 82 65 13 159 70 154 149 161 56 180 112 147 46 137 79 165 145 72 50 143 179 162 74 27 63 135 139 86 102 18 84 89 156 185 77 123 138 173 142 28 59 189 160 20 69 60 29 107 23 99 196 195 167 170 31 91 203 22 198 92 186 125 103 95 150 155 4 174 14 41 175 119 108 109 134 169 43 47 116 97 127 21 190 106 58 113 129 201 197 136 105 7 146 120 194 37 10 42 54 52 44 111 166 17 48 193 71 202 9 62 80 172 133 183 177 61 130 6 121 12 164 131 83 152 182 187 118 126 24 153 192 141 30 5 171 19 191 53 34 2 124 35 11 64 144 117 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.57 14 0.3 16 0.36 2 -0.57 21 0.57 22 0.57 24 0.24 25 0.05 26 -0.01 27 0.43 28 0.05 29 -0.15 3 -0.28 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 5 -0.36 57 0.37 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.73 8 -0.57 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 14 17 18 19 20 rings 5 3 8 25 26 27 rings 6 28 29 30 31 32 33 rings 6 9 10 11 12 13 15 rings 35 1 0 1 0 0 0 0 1 2