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-0.5071 0.2543 1.0776 -0.3521 -1.5284 -1.3925 -0.5978 0.3928 1.5236 1.6572 0.8306 1.8276 0.2508 -0.8765 0.6222 -1.4153 -2.2732 -1.5011 -0.6758 1.3621 0.8994 0.7217 0.4815 -0.2836 0.1385 -0.3449 -0.6031 0.3987 -1.4142 0.3297 -0.6294 1.1812 0.8901 1.7432 1.5526 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03998F6100000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.7702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 13840258153235428158 10939801 23 18272086167398065876 11135609 99 18341328900200672046 11387372 6 17896044398679859411 11524674 6 17418372502177234503 11796584 16 18272658960725660708 11991303 11 13984674667342507488 12107183 9 18341057328669706529 12643181 29 18410005520739681077 14251751 18 18408602552883035412 14347332 77 18260827068981571556 14394314 77 18337673014287520921 14400156 162 18188505657205053283 14420673 8 18409731759782807371 15183329 4 18342747298983314173 15230672 131 18335134242134236251 15352257 5 18410291419669843722 15728490 51 18412259546364491894 17857418 61 18413390938695878932 18603816 31 17845637227868717317 1979834 28 17060066934604720268 20567600 70 18413385445907253240 23522609 53 18122097339997840893 23559900 14 18342730862381096409 3004659 81 18259983782375664592 3383291 50 18412545448635814123 4073 2 18263364862114070408 439807 62 18334579065850035502 5085150 59 18131067108606419927 5104073 3 17917436453200333241 559249 180 18411982468817230741 59682541 35 18059563699748845496 6437827 68 18411982472674621062 96874 4 18261948558289141754 99344 41 18411135797498357818 999808 66 18041571320909222043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.21 24.04 3.68 0.86 14.79 1.04 0.01 10.72 -3.46 -1.52 -0.04 0.56 0.07 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1060.183 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 5 101 154 129 155 55 32 151 138 148 79 28 103 99 59 128 31 77 78 140 144 45 29 64 50 136 42 21 158 127 56 89 94 118 145 2 63 132 83 134 139 159 35 84 58 33 133 111 72 137 62 161 107 93 116 66 27 7 141 1 46 96 4 91 48 52 82 92 149 39 71 126 153 22 67 123 110 163 119 40 147 16 76 19 121 9 30 100 125 53 102 65 25 112 57 44 8 122 87 74 69 150 73 88 18 152 115 14 124 38 24 43 130 11 37 70 23 162 54 142 120 80 109 17 61 135 114 146 60 113 6 164 117 75 95 85 3 36 86 41 156 12 51 10 34 90 15 104 97 143 106 81 20 105 108 49 26 157 68 131 13 47 98 160 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.57 13 0.27 15 0.3 16 0.62 17 -0.14 18 -0.18 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.36 4 -0.36 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.73 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 19 20 21 22 23 24 rings 7 5 7 8 9 10 11 12 rings 27 0 0 0 1 1 0 0 1 2