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6.7104 7.2588 -0.1174 -2.1544 -1.0277 4.8039 2.0306 -1.1804 -3.0688 -7.6313 4.2472 3.8008 3.006 2.564 -3.5504 0.6814 0.1992 -4.3204 -2.2367 -5.5677 -1.6773 6.0738 -5.7409 -6.7469 -7.044 6.2189 5.6878 -4.9117 -7.5613 -5.4156 5.9778 5.4467 -6.7203 5.5917 3.9627 4.987 4.2152 3.5153 3.2715 2.5839 1.8071 2.8149 -4.1285 0.7415 0.3128 -4.606 -3.6862 -3.6727 -7.037 -8.5784 6.5166 5.5653 -3.8914 -8.5769 -4.7803 6.09 5.1452 -7.0912 5.4036 -0.3489 0.0889 -1.2189 -0.8462 -3.4926 0.5859 -1.0341 -1.5968 -1.5623 -0.3987 -0.0185 -1.3852 -0.3153 -2.255 -1.1902 -1.6385 -1.4036 -1.9166 -1.4312 -2.3696 -0.6093 -0.3525 1.0882 0.7657 -1.0634 1.1113 1.0299 2.281 1.7525 2.3995 3.0455 2.1645 3.4156 3.3617 3.3573 -0.4779 -1.9393 -0.1013 0.6276 -3.2054 -2.4911 -0.6567 -2.1082 -2.1575 -1.4196 -3.0032 -2.4038 -0.9532 0.3499 -2.0352 -0.0684 0.1118 2.3489 1.5247 2.6468 3.8107 2.119 4.3442 4.3722 4.2405 -0.9195 -2.2569 -0.1748 -1.1108 0.1595 1.975 -0.9341 -0.6452 1.0472 1.4316 0.3664 0.4074 -1.7765 0.2317 -1.9461 0.8773 -0.3538 0.9795 -0.4105 0.6392 -0.1988 1.5325 0.0604 -0.5216 0.3453 -0.1571 1.4466 -0.5507 -1.0908 -0.3339 -1.2737 2.2214 0.224 -0.9003 1.6102 0.9497 0.9934 -2.7663 -1.2986 -0.247 1.21 -2.5295 -2.4913 1.6484 1.7887 1.0249 -0.832 -1.1683 1.7568 0.7199 0.7156 1.9448 -1.6279 -1.386 -0.0435 -1.7117 3.3008 -0.2517 -1.0512 2.2135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0270BE4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.7823 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.084 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18115294572206139629 10369192 42 18412265005083673111 11007060 377 18408605890262769203 11386260 185 17917722292823639300 11387372 6 9799698095464751001 11479125 193 17701804695554028512 11761917 142 18188486861774524821 11991303 11 17131828806621704895 12539747 72 18186522128989920075 12888983 3 18412254047678511097 13878862 14 17775281686689759908 13914758 101 18187650171911213226 14251764 30 9655577417803356171 14556957 393 16702031859029169265 15082195 135 17917433068966180242 15183329 4 16298389071418889479 15320295 198 18271248339016091336 15776043 110 14057007109185197284 16994733 274 18041278777780566873 17686467 74 18335421305971123027 20511986 3 18408316687896451107 21033648 29 18261106426913327950 21298829 104 18040442061725913527 21424621 283 18113338583589664547 21859007 373 18335138687119283333 2838139 119 18408601457244550751 4098825 35 18413105074478746169 44249763 50 18272081759754415351 44317340 157 18131348618375034724 44880568 143 18059580148788241317 504579 68 17918001564007399310 5104073 3 15575293102065777819 9896288 288 8285936661552257199 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.88 25.24 3.9 1.76 7.13 2.48 -0.06 18.35 2.56 0.51 -0.34 -2.43 0.43 4.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1447.548 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 35 11 104 106 143 53 168 23 34 178 79 132 86 44 160 70 60 133 174 186 162 112 139 109 134 98 92 120 114 22 101 27 57 78 116 164 156 181 105 94 56 149 81 89 24 150 74 175 157 84 73 17 97 111 90 76 110 16 130 77 72 183 87 169 102 9 126 118 25 167 95 135 15 190 100 121 191 14 177 154 184 182 40 140 50 108 159 51 166 189 66 93 38 75 123 187 153 45 113 4 55 46 188 48 145 136 185 122 141 59 193 152 39 158 80 49 119 173 47 64 32 71 63 69 43 128 172 117 13 176 65 91 30 127 21 138 82 62 26 37 129 170 41 2 137 161 6 7 96 155 179 5 19 68 107 163 131 3 99 67 31 165 85 61 144 151 33 171 115 147 148 146 125 88 103 180 52 54 18 36 28 8 20 83 192 58 124 10 142 29 12 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.45 10 -0.73 11 0.03 12 0.36 13 0.36 14 0.3 15 0.3 16 0.36 17 0.57 18 0.36 19 0.18 2 -0.65 20 0.57 21 -0.18 22 0.69 23 -0.01 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 49 0.37 5 -0.57 50 0.15 51 0.27 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.66 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 11 21 24 25 26 rings 5 9 10 16 20 22 rings 6 23 27 28 32 33 35 rings 6 24 26 29 30 31 34 rings 6 7 8 12 13 14 15 rings 35 1 1 0 0 0 0 0 1 4