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-0.569 2.2554 1.4642 0.0554 -1.9734 -2.3932 1.8788 -1.3181 2.0934 0.5191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0394BC7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9439399146858557325 10299344 5 18260832596113455087 10670039 82 12180116511814400662 11524674 6 17275387638141508535 11646440 116 17060623308631174178 117089 54 17390802416158873379 11719270 70 18202845426881108862 12166972 35 18334298694801642460 12236239 1 18408888417342747972 12760667 363 18131347492750932400 13533116 47 18408322190492732304 1361 4 18263363753553929218 13668630 136 18411703158657089870 13782708 43 18337666529250920183 13862211 1 17989484134421612197 14211702 104 18129949975102407198 14347332 77 18339923723596503944 15183329 4 18040995107679948244 15230672 131 18334569106348734851 15352257 5 18334576862611323827 19841028 212 18189330174962177138 21136928 87 11367399529859360068 21267235 1 18202290208116122404 21639891 77 17560799870974669960 22061861 79 18113334194085199380 22223350 30 16914799586628250299 22956985 138 17555748608058255790 23198884 109 17240203222691234165 23522609 53 18123783986413145256 23559900 14 18340761654040329553 23569943 247 16082759323875212072 3004659 81 18334574629918666264 312425 54 14333129684719216310 3383291 50 18201716266946706662 3472631 163 11098149846859102322 34797466 226 16877946065851948660 397830 11 12607394537864155788 4046055 25 18113618992897963372 4098825 35 17822571612099636877 4149490 64 18186798132810551008 4169191 19 8862951580337094239 439807 62 18408042935571294291 465052 167 18202004348114920356 5104073 3 15983969518252922659 86090 222 15481853245959011364 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.02 22.08 2.76 1.38 8.2 1.16 0.25 14.38 3.45 -0.87 -1.04 0.42 -0.48 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.375 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 39 105 46 99 158 57 147 58 96 86 9 55 63 5 87 56 45 47 27 163 125 20 136 34 36 14 53 89 152 128 149 110 48 144 41 38 80 104 109 156 146 26 164 162 134 121 37 160 35 161 106 154 153 83 2 111 60 139 94 73 85 141 10 43 25 135 127 137 133 81 11 17 131 16 124 6 84 24 142 19 112 122 21 65 148 145 123 101 50 150 108 77 4 18 44 166 49 8 155 61 92 98 119 30 59 126 15 116 75 117 76 42 66 70 103 69 7 79 140 138 107 88 3 71 72 12 78 151 29 95 102 97 129 51 13 91 93 113 165 115 28 62 114 40 118 33 32 82 159 22 132 64 52 90 67 23 157 120 130 68 100 54 31 74 143 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.56 10 0.03 11 0.28 12 0.28 13 0.54 14 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.47 22 0.55 23 -0.18 25 -0.15 26 -0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.4 44 0.15 47 0.15 48 0.27 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 18 cation 3 5 7 17 cation 3 7 9 21 cation 5 1 11 12 13 14 rings 5 10 23 24 25 26 rings 5 5 6 17 18 19 rings 6 24 25 27 28 29 30 rings 6 7 9 17 19 20 21 rings 30 4 1 3 0 0 0 0 1 3