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-0.2613 -3.5055 -2.6375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0099488200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.9749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.792 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200043953020846947 10369192 42 18269291186321320584 105312 117 18271530900650494084 12107183 9 18337380618301006386 12128747 34 16444737247800126008 12422481 6 17968366867550186180 13911987 19 18341611538048026385 14713325 29 18192437578355651427 14790565 3 18341619243625024224 15081414 286 17837781023403519838 15131766 46 18201999885813634337 15163728 17 18412553119372603438 15324884 4 17680447563142540943 15513586 35 17465116220271712712 16988056 13 17688579464683220196 16992828 155 18114737269612551548 18393751 57 18114192972885972251 19246450 95 17826199979935374336 19309040 13 18129383709471520373 21033648 29 17751084605026151621 23559900 14 18125156026790365970 24771750 20 18269575895973187638 25019877 29 17699593603519366503 283562 15 18269552922087787923 3459 39 18341319089941376328 469060 322 18263935504596492611 5081480 168 17981906145642974454 5252454 2 18271812323786949809 5372103 7 17170361102155940349 57527358 35 16014038821001496767 57724786 102 18124601877467137913 581034 39 18336556026706596332 6034566 193 18411418440330970608 613672 6 8214156161070341456 6608658 132 17755311411038190588 7399639 24 18262818331863203131 9862522 239 18260544567058634692 9981440 41 18411423942137208850 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.11 12.79 5.69 1.76 13.99 5.19 -0.03 -18.21 -1.41 4.14 2.6 -2.84 -1.1 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1278.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 63 98 119 112 122 95 2 115 47 114 105 3 107 152 81 84 51 102 164 108 146 7 157 166 64 53 147 17 65 126 96 116 57 87 28 75 130 5 118 74 92 39 89 61 121 21 4 158 134 167 155 120 143 136 148 111 41 12 62 36 59 133 169 55 163 170 66 68 127 149 48 82 30 161 156 142 159 138 85 123 52 128 140 93 11 101 145 137 129 24 150 35 162 77 104 49 58 151 42 67 43 110 76 10 71 15 37 86 165 113 124 90 6 154 22 91 160 83 72 135 19 168 14 80 60 106 25 139 46 27 32 141 38 31 40 18 132 73 23 50 103 33 88 20 94 54 9 56 79 69 131 44 70 109 125 8 13 78 99 26 100 29 16 34 153 117 144 97 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.56 10 0.28 11 0.28 13 -0.09 14 -0.3 15 -0.15 16 0.57 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 4 0.05 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 6 0.26 7 0.27 8 0.27 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 5 4 9 12 13 14 rings 6 1 3 7 8 10 11 rings 6 18 21 22 23 25 26 rings 6 21 22 24 27 28 29 rings 6 9 12 15 17 19 20 rings 29 0 0 0 0 0 0 0 1 1