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9 38 2 1 13 6 19 10 39 2 1 15 2 8 20 40 1 1 25 4 29 23 30 2 1 26 24 29 31 57 1 1 18 12 48 21 53 24 2 1 20 15 51 23 54 25 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 -0.1274 0.8693 0.163 3.7361 4.6911 -1.9268 -1.2639 -0.076 0.0552 -1.4516 -1.6236 0.8547 -2.5666 -0.553 0.5705 -2.328 -2.9966 2.18 -3.2376 1.7614 3.3719 -4.524 3.0119 4.6949 4.1863 5.416 -5.7263 -4.5139 4.7628 5.2369 6.886 -6.9185 -5.7059 -6.9082 0.161 -1.4868 -0.9112 1.0937 -3.3248 -0.1904 -1.9063 -2.9388 -2.9836 -3.8155 -3.0081 -3.2255 -2.4452 2.1552 -3.4688 -2.5706 1.5514 1.0714 3.4106 3.2306 4.5625 5.3107 5.3745 -5.7469 -3.585 5.6008 4.8353 6.1013 6.9941 7.3913 7.4095 -7.8545 -5.6982 3.2295 -7.8364 -3.9837 0.0897 0.5733 3.2895 1.4706 0.3074 -3.1124 -0.4497 -2.7101 -0.9172 -2.4593 -1.6914 -0.2115 0.1977 0.6477 -3.5638 -2.9078 -1.3979 0.9068 1.3919 -1.6256 1.3485 1.4005 -1.3431 2.106 -0.1442 0.7331 2.3733 1.1746 2.523 -0.1095 1.1428 2.783 2.1678 -2.6576 -0.5641 -2.8012 -2.1424 -0.9108 1.4183 -3.9777 -4.3554 -2.7397 -2.676 -3.9913 -2.4285 0.6957 -0.9975 0.5641 1.7701 1.97 0.8252 -2.032 0.8072 -1.1805 -2.2454 -0.2371 -0.0686 2.8636 1.683 3.2808 2.9773 -0.0542 0.7639 -1.006 0.6633 3.5814 3.0396 2.4867 0.1769 -2.4983 1.9334 0.1387 1.7564 0.995 0.2214 -0.2952 0.8055 -0.9748 -1.0785 0.0143 -0.1783 1.0147 -1.2159 1.1532 -1.5773 0.6871 -0.9669 -0.6563 0.1132 -0.3224 -1.1501 0.769 -0.5191 0.1266 -0.6713 0.6236 0.5597 -1.5456 0.5423 -0.074 1.2208 0.872 1.8802 -2.0141 -1.8436 -0.9602 0.1791 -1.3981 2.0768 0.7077 1.4467 -0.8914 -1.7425 -2.5355 1.7767 1.6969 -1.9842 -1.0868 0.2392 -3.102 -0.8946 -2.0351 1.8461 0.6667 -0.9638 -1.4047 0.9024 -2.1454 -2.2287 -1.0472 1.6312 0.1159 0.1944 -0.3449 1.9571 0.9298 1.3372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0340C74D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.1632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10692045 39 18338238154663622590 10906281 52 17489598844018246529 1100329 8 18409444765514781962 11115154 58 17693913587081303039 1200032 147 17822304513286164892 12107183 9 18334570231735167656 12422481 6 17603301535942645141 12633257 1 18041262349725539306 12788726 201 17467939783437395631 12925494 130 18339074999171857632 131258 38 12111786425234540785 13140716 1 18333449845849278487 13583140 156 17914327129365126488 13782708 43 13912322369854690681 14020679 6 17530971275895615242 144659 39 18340217357583308307 14790565 3 18412262805458919865 15131766 46 16228039134998390260 15840311 113 18337675200900719285 16090146 7 18058744519418537714 16112460 7 18338797814613936609 19319366 153 18269829836098880327 20715895 44 18412825763849035272 21033648 144 18113336402036129885 21033648 29 18340477946096856592 23559900 14 18272368655771241662 249057 3 18411135797709120546 335352 9 18408322169054812846 350125 39 18337107973159974703 397830 11 17459206186737844281 404807 14 15404178019033434030 4340502 62 18410858737652458463 5104073 3 18042675273538281264 513532 50 18059301955160724918 563151 248 17967531285514605491 57724786 102 17458912651667176260 6086070 43 17703507809158223440 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 665.38 14.97 4.14 1.52 4.52 2.57 -0.24 -13.76 2.61 1.62 0.31 -0.12 -0.16 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1428.719 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.3 11 0.09 12 0.23 13 0.3 14 0.57 15 0.42 16 0.09 18 -0.29 19 0.14 2 -0.68 20 -0.29 21 -0.29 22 -0.14 23 -0.29 24 0.14 25 0.48 26 0.06 27 -0.15 28 -0.15 29 0.45 3 -0.57 32 -0.15 33 -0.15 34 -0.15 35 0.1 4 -0.68 47 0.37 48 0.15 5 -0.57 51 0.15 52 0.4 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 66 0.15 67 0.15 68 0.4 69 0.15 7 -0.04 8 0.06 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 6 8 10 13 14 rings 6 22 27 28 32 33 34 rings 7 1 7 8 9 10 11 12 rings 34 10 10 0 2 2 0 0 1 4