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1.5954 2.9659 4.3043 -3.1569 -3.0406 -3.6188 -3.5012 0.6525 0.5353 -1.1508 1.2728 -5.5427 1.962 2.07 -6.2892 -0.5747 0.7801 1.5868 -7.634 2.0511 3.4204 2.9765 3.4707 4.3843 4.7659 -2.5715 -4.0223 -3.9011 -2.3805 -4.2554 -2.7548 -2.6356 -4.0731 1.0412 -1.2606 -1.0351 -6.4354 -5.7065 1.4882 0.6623 0.8831 -8.249 -7.5309 -8.1806 1.6928 3.1448 4.7736 -4.0822 4.5466 4.7991 1.3012 1.4953 -2.6374 1.9937 0.462 -1.6246 1.3227 -0.5342 -2.2888 0.2614 0.0126 -1.1882 -1.4362 1.9694 3.3369 1.1175 3.4715 -2.2312 2.18 -0.0093 -2.3828 5.7765 6.1472 -0.6959 -3.0213 -1.9844 -1.7801 -2.5433 -3.8442 -4.3619 -3.5475 0.5465 0.9327 0.6733 0.1134 -1.2956 -1.8494 -2.1057 -1.728 1.998 5.4075 6.669 -1.396 -3.0115 6.4444 7.0069 -0.2934 -2.4155 -4.0193 -3.1286 -2.5513 -4.4569 -5.3663 1.9577 -1.4255 1.4718 -1.2184 1.0593 -1.0014 1.6255 -0.009 0.1094 -0.373 0.2856 0.9663 1.2176 -1.2423 1.3415 -1.1111 -1.2679 -0.6729 0.0279 0.4309 0.0423 0.6769 -0.5899 1.3435 -0.0969 0.4869 -1.6873 1.0946 -1.8888 0.0979 -0.9959 -1.1676 -0.2657 0.7779 2.0972 1.1616 -1.401 -2.1079 2.2209 1.4801 -1.0388 -1.9973 -2.292 0.6742 -0.5337 1.7947 2.0246 -0.2951 1.1549 -2.4044 0.4202 0.6546 2.0373 -2.7448 -2.0048 -0.3876 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000D1C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.6251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17691405213634789480 11135609 149 18265031678971324343 11170278 141 18338513036992570545 11991303 11 16964931978442797668 12107183 9 18198925647185882945 12293681 25 18192682632173079525 12342043 65 17967816089703309319 12608794 3 17767982934498488329 12788726 201 17976281057230305164 13533116 47 18266752453508394691 13782708 43 17896326986433135003 13955234 65 18122912190188289185 14004853 49 17111307749856326403 14294032 229 9726190279469002855 14400156 188 18264777721518327962 14844126 61 17903355905594496874 14910700 183 18123744525002098872 15219463 3 17175440695241634284 16993438 75 17623551069940552966 19611394 137 17981590586887861018 1979834 28 17828766489056449797 20775530 9 18264510432433207682 21049683 118 16911992619241508712 21133410 52 17912621778573483806 21133410 58 18337377349615616759 21421861 104 18058740233430922903 21716022 299 18116176461512756052 21814621 53 18115597071463904715 23845131 108 17260183822937950825 244849 19 18043225003677227119 24941158 1 18047779244667931171 3178227 256 18123470737732141096 32027 91 18335415812196917363 3380486 145 17984668243785742484 3383291 50 17617658756867831929 44317340 157 9006520286049931035 44802255 64 16746223155911138076 463206 1 18187655656563806563 4756326 101 14202542974318823198 50009960 94 18189037850159903843 5080951 261 17319852751698808816 5219985 13 10231743479458001867 5223283 242 18261385647311738157 5309563 4 18411981369041832884 613672 6 18198050392084441911 6201460 15 16810651337022143651 6673363 416 18341626872378453454 6695519 79 16842437252562279274 6697151 62 18339909468932092151 9658208 31 17043747174960643268 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 660.89 12.47 9.19 1.73 15.14 12.52 -0.02 -29.07 -5.2 -3.57 -1.71 -0.57 -0.39 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1406.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 30 16 18 46 47 11 49 23 17 15 45 38 24 29 19 51 12 48 25 31 43 42 35 41 40 4 32 28 36 34 13 27 39 7 21 50 37 14 10 33 20 6 3 26 44 9 22 2 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 -0.48 11 -0.62 12 -0.62 13 0.3 14 0.3 15 0.3 16 0.3 17 0.72 18 -0.04 19 0.78 2 -0.33 20 0.12 21 0.57 22 0.62 23 0.43 24 0.06 25 0.23 26 0.23 27 -0.15 29 -0.15 3 -0.33 30 0.62 32 -0.15 33 -0.15 34 0.49 4 -0.43 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.57 8 -0.66 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 12 acceptor 1 28 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 17 18 20 22 rings 6 11 23 27 29 30 31 rings 6 12 30 31 32 33 34 rings 6 2 3 18 20 25 26 rings 6 8 9 13 14 15 16 rings 34 1 0 1 0 0 0 0 1 1