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-0.3166 1.3886 -1.2558 -0.3833 0.6083 -0.128 0.3499 -1.2289 -1.0028 0.9857 -1.5071 -0.6108 -0.7639 1.2247 0.5626 1.9346 3.0367 0.3788 0.8139 1.6242 0.1136 -1.9359 -1.5368 -2.6995 -1.2058 -2.2272 0.5762 -0.8638 0.6013 -0.1742 -1.8755 1.6783 -2.1573 -1.9976 -0.5695 -1.1907 -0.5769 0.408 -1.4554 2.0965 2.7967 2.0821 1.9514 -1.4613 3.487 3.8138 2.5961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0343EA2300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 1 18189327043588367388 10670039 82 17560800974828138994 10906281 52 17917436372524095851 11112241 14 17676207983079996115 12596602 18 18410013247175324551 13383665 225 17346048762666148809 13782708 43 13470682651043788389 14565420 104 17894907443357969338 14705955 166 16081352034801580580 14840074 17 18272369750665882421 14931854 50 18059864991003494072 15001296 14 18059277851298123625 15082195 135 17917717937689780088 15131766 46 18261659471780797165 15183329 4 16487257659832019226 15274700 21 17902239136825633643 15575132 122 18201434715103040341 15685185 35 18191308393363329676 16994733 274 17531802443048018845 1979834 28 16805326552790452846 20771845 171 17988358157580496543 21033648 29 16588031233591360968 21049683 271 18201993353442208961 21344244 181 13686290301139030861 22122407 14 18261965041550639048 23522609 53 18059025964957978385 23845131 108 17894632582473081098 27425 322 18410012169761292334 3472631 163 18411983585382283646 394071 54 18040716965576780356 397830 11 17895204315808124075 4258327 124 18412546535562330639 54583773 228 18411132577068744047 5718773 13 10879726368616941516 5911458 16 18413389851694912492 59755656 215 15984814896908660999 6004065 56 15719401638007659487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.09 19.96 3.63 2.3 3.29 0.96 -0.44 17.16 8.06 -6.43 0.18 0.67 -0.21 -4.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1272.74 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.9 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 90 96 61 102 114 81 47 85 87 78 116 45 88 143 57 109 171 169 89 64 138 123 72 128 62 70 170 142 53 29 117 38 92 113 176 80 40 82 5 17 134 136 124 51 49 83 120 110 98 55 41 157 95 25 155 164 32 115 12 39 154 69 46 4 150 156 133 99 26 52 34 168 24 145 165 107 149 162 126 106 153 178 16 172 179 129 175 33 167 27 130 137 10 22 54 20 160 100 97 7 37 132 146 125 23 84 104 73 74 94 103 21 152 141 112 11 59 111 163 56 36 67 8 63 48 119 108 174 19 131 58 30 101 135 42 177 105 91 9 15 147 122 121 151 3 68 144 140 31 18 158 50 66 65 13 35 118 166 43 173 148 44 6 75 79 127 77 14 2 60 93 28 139 161 76 159 86 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 18 0.14 19 0.2 2 -0.38 20 -0.14 21 -0.14 22 0.5 23 -0.15 24 -0.15 27 -0.15 28 -0.15 29 0.57 3 -0.43 31 0.28 4 -0.57 43 0.37 45 0.15 46 0.15 5 -0.57 53 0.15 54 0.15 58 0.37 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 17 25 26 hydrophobe 5 1 11 13 14 15 rings 6 20 21 23 24 27 28 rings 6 8 9 10 11 12 13 rings 31 1 0 1 0 0 0 0 1 11