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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 13 6 10 17 48 1 1 19 3 18 23 59 1 1 20 7 24 22 58 2 1 25 8 30 28 70 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 -8.7327 0.6425 4.4256 -1.7114 -2.2467 2.6209 -0.0427 -2.8498 -1.4022 3.3427 4.7984 3.0047 2.3852 5.7727 3.9818 5.4281 0.9239 3.5977 3.8446 -1.4679 0.2808 -2.1978 4.8062 -2.0472 -3.3281 3.9317 2.8544 -4.7147 2.1404 -2.3033 0.9196 -0.2746 4.6023 -5.7883 2.4445 4.1746 3.0931 -6.1997 -6.3715 -7.1944 -7.3661 -7.7776 3.2344 5.0904 4.9471 3.032 1.9927 2.5234 5.751 6.7947 3.7494 3.8566 6.1036 5.5889 2.8853 3.1702 4.5581 -1.5376 2.8914 0.5909 1.0853 -0.5828 -2.1617 -3.2522 -1.747 5.7972 4.4403 4.9427 -3.0246 -3.3311 -4.7952 -4.9083 1.8424 2.8523 0.6097 1.1849 -0.0348 -0.5843 5.4651 -1.5016 1.6147 4.691 2.7612 -5.7539 -6.0579 -7.5148 -7.82 1.0579 3.2303 -2.0949 0.7466 -1.9334 1.0302 2.2125 0.4669 -2.3365 3.3742 2.9745 4.7092 2.2772 4.0785 5.8103 5.4059 2.6282 0.1552 -1.1024 2.4819 1.4945 3.1674 -0.7991 1.1683 -0.8822 -3.3537 -3.8698 -1.0937 -3.0793 -1.7902 -2.2908 -3.1593 -4.1515 -0.5189 -5.1892 -5.4545 -5.9722 0.8028 -1.3079 1.3356 -0.7752 0.5465 3.5236 2.1302 2.721 4.5899 5.0409 2.1444 4.2056 3.7856 6.7296 6.0351 6.1884 5.3217 1.2276 -0.1723 0.5835 3.1755 -1.4583 2.2268 0.7771 0.9365 2.5962 3.3251 4.1445 -0.5294 0.0145 -1.6774 0.8395 -1.0577 -0.6643 -2.1673 -3.7552 -2.3836 -1.6219 -1.6444 -3.8001 -3.7919 -3.768 -2.1382 -5.6219 -6.0685 -6.9899 1.4282 -2.3382 2.3647 -1.389 -2.1791 -1.2323 0.0311 -1.1764 2.4335 -0.6211 0.742 0.8155 0.3109 -0.3529 -0.0767 0.3245 0.109 -0.4811 -0.0809 0.1871 -0.1902 0.0168 -0.839 0.4673 1.9773 1.6178 -1.9897 -0.0672 0.5445 -0.2129 0.5282 1.1326 1.5986 1.2131 1.1126 0.7185 -1.1472 0.2483 0.2715 -1.3905 -0.6848 0.4197 -0.7432 -0.4003 -1.5632 -1.3917 -1.4374 -0.7044 0.9793 1.4154 0.0692 1.1861 -1.5709 -0.2152 0.4686 -1.1472 -0.1764 1.269 -1.5846 0.9731 0.2947 -0.3807 -1.2542 2.7279 1.8138 2.3459 2.5502 1.3666 1.8232 -1.6085 -2.6227 -2.6272 1.7423 -0.5377 2.1404 1.2622 2.411 2.0598 1.925 0.2703 -0.1345 1.5572 -1.6844 -0.6801 0.8258 -2.1224 -0.8682 1.1887 -0.8884 -0.2672 -2.3356 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D038100000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.9351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18121235425875574402 10462674 296 17981326690599927234 10675989 125 18409452509256479384 10864689 126 18264782124307998180 11386260 185 18340485547783463814 11719270 70 18267582588829586552 12645989 146 17981613662666285503 12677640 9 17836368151130847345 13692114 37 18197209472638602152 14068700 675 17985823740328429187 14394314 77 17907309749972910240 14931854 50 18262816081115619918 15001296 14 18408315601749364003 15082195 135 18410572851628647803 15351339 4 18116443540350426738 15400415 2 18051137187291847360 15439362 3 18335696166276048609 15927050 60 18196371644182209071 15968369 26 18115601472739577230 16067689 134 17834966265658557945 16067689 302 18337675326162165579 16664035 7 18047744902785509554 16993438 75 17471857382343912810 17899979 129 18339083795238369366 19311894 1 17618507575654606178 19319366 153 18200030784667279132 21133410 171 17246650587110197850 21133410 38 18200333072749324256 21987440 362 18046067318380966852 21987483 16 10087625032599520045 354706 109 17765983279714730720 4017518 198 18194405726092105948 4403749 210 17689715681307982728 463206 1 17902813868301017770 5265222 85 17758122874849937909 6700243 42 17195748670674831614 9961470 85 18265615558168542514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 813.67 17.63 9.45 1.59 38.26 2.3 0.05 -5.43 -9.67 -23.72 -0.59 1.38 0.57 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1693.743 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 461.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 46 11 14 7 15 45 53 42 10 27 30 36 33 47 35 32 37 17 18 40 34 49 28 12 38 39 50 29 44 8 20 48 19 21 41 24 13 3 26 2 25 16 6 43 31 51 23 4 1 9 22 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.19 13 0.33 17 0.57 18 0.27 19 0.28 2 -0.57 20 0.36 21 0.3 24 0.57 25 0.36 26 0.08 27 -0.14 28 0.14 29 0.14 3 -0.36 30 0.57 32 0.3 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.19 5 -0.57 55 0.36 6 -0.9 69 0.37 7 -0.66 79 0.15 8 -0.73 80 0.37 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 26 27 33 35 36 37 rings 6 34 38 39 40 41 42 rings 42 4 4 0 0 0 0 0 1 4