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51 52 53 54 55 56 57 58 59 60 61 62 63 9.3098 -4.0613 0.4992 -6.2857 -5.2059 -2.2632 -1.273 2.3031 3.2515 2.6608 3.9301 -3.0032 -2.3405 -3.008 -1.2664 -1.6734 -2.8624 -1.8512 -2.5101 -2.1598 0.047 -2.9467 0.9141 -4.2957 -2.3167 -4.9756 -4.359 -3.0284 -6.4247 4.2526 5.5556 6.5488 5.8306 7.8171 7.0986 8.0919 -4.0244 -1.9215 -3.0759 -3.8246 -3.1335 -0.2864 -1.1833 -1.7545 -0.917 -1.2529 -1.0735 -3.4142 -1.8256 -2.8107 -1.5305 -2.7898 1.0705 0.4816 -4.8244 -1.2741 -2.5475 -7.1993 -6.7444 6.3648 5.0812 8.591 7.3135 0.1103 -1.7315 0.716 2.4513 4.5341 -3.1864 -0.314 0.5665 -0.0609 1.7282 1.8925 -4.3122 -5.6381 -4.3334 -5.8403 -4.9695 -1.9731 -0.9392 0.0859 -0.1716 0.1758 1.1109 -0.0022 1.0833 2.3262 2.2835 3.4729 3.5276 3.8797 0.8077 0.6281 1.5833 -0.5018 1.4085 -0.6767 0.2784 -4.2658 -5.6583 -6.4488 -4.9734 -3.3464 -5.5239 -6.8954 -5.551 -4.1935 -3.2686 -1.4497 0.5301 0.9037 -0.3914 -0.1195 -1.0358 -1.0635 0.5086 0.1661 2.3553 4.4663 4.0833 4.2995 2.474 -1.2663 2.1517 -1.5561 1.4827 -0.8603 0.8225 0.0905 0.6415 -0.6708 -0.3011 -1.2725 -0.5627 -1.8371 -1.4852 -0.1564 -0.5106 1.3668 0.5568 1.7458 -0.9841 -1.4615 -2.3712 0.8592 -0.1909 0.8095 -1.4284 0.4477 1.1309 0.4187 0.7333 1.0939 0.2344 -0.7252 -0.1564 -0.373 0.6137 0.1809 1.1675 0.9511 -0.5497 -1.5217 -0.4355 1.7237 1.8215 0.1813 0.8372 2.6696 1.9121 -0.7427 -2.0379 -1.9539 -2.6183 -3.3112 1.7592 1.0743 -1.6434 -2.2924 0.2328 1.43 1.3444 0.9827 -0.7264 -0.9685 0.8032 0.0129 1.7673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0184468400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.9535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18411695504413360473 10305334 12 18334573529859276242 10675989 125 17767135206579430861 11093857 5 18339658827690000350 11763715 3 17470758931440982381 12988421 55 18263921043236138853 13165053 371 17402898817225804161 13560911 23 18338503258116843736 14150023 24 18263640672092103933 14190465 44 18342457062484692964 14844126 61 18268995460902006987 15131766 46 16446474703336593204 15684973 49 18128796642760079295 18393751 57 18265346027570455701 19304144 158 17971195829818854061 21033648 29 18197516055403482685 21133410 221 17559650980345482984 21304303 282 18411700976676605423 21639891 77 17988365991389211209 23522609 53 17823439222197377876 3504750 166 18334566950490851918 4073 2 18412829097414005126 42626532 9 18123188167179477051 44880168 125 13984960535728305160 49967989 163 18267317589484118990 5080951 261 17968087659561983311 6058803 2 17825405217216610036 6691757 9 18342181054926893337 9896288 288 18336555971215536475 9961470 85 18268718216694929798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.23 19.67 7.43 1.6 51.5 11.57 0.42 -16.15 -6.4 -17.96 -2.65 0.15 0.31 -2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1475.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 130 17 66 34 97 36 106 163 59 13 160 31 141 178 127 54 101 42 73 131 146 44 168 90 125 158 171 32 144 126 46 60 12 96 142 156 103 161 3 23 33 72 135 173 22 26 132 108 107 148 172 21 85 78 95 87 94 82 175 25 62 86 115 165 80 122 30 164 116 145 50 76 138 61 150 56 8 39 43 83 11 104 152 117 176 118 123 49 69 167 38 5 93 64 162 140 68 133 18 102 100 24 45 113 154 170 91 40 149 169 157 112 47 75 139 119 28 70 99 41 48 155 55 159 58 114 52 67 147 27 77 6 37 15 79 128 124 65 16 111 110 9 137 153 134 53 84 120 10 129 19 105 29 177 51 88 174 143 14 121 74 89 20 136 81 4 35 63 71 7 57 92 2 98 166 109 151 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.19 10 -0.42 11 -0.23 12 0.3 17 0.57 18 0.36 2 -0.57 20 0.44 21 0.57 22 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.57 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.36 46 0.37 5 -0.36 55 0.15 56 0.15 57 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 11 30 cation 5 12 13 14 15 16 rings 5 4 5 26 27 29 rings 5 8 9 10 11 30 rings 6 22 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings 36 1 1 0 0 0 0 0 1 2