54576973 -OEChem-04252423293D 69 73 0 1 0 0 0 0 0999 V2000 -0.1274 -3.9837 0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 0.0897 -2.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 0.5733 1.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 3.2895 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 1.4706 1.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 0.3074 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -3.1124 0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0760 -0.4497 -0.2952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0552 -2.7101 0.8055 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4516 -0.9172 -0.9748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6236 -2.4593 -1.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8547 -1.6914 0.0143 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5666 -0.2115 -0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5530 0.1977 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 0.6477 -1.2159 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3280 -3.5638 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -2.9078 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -1.3979 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 0.9068 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 1.3919 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -1.6256 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 1.3485 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 1.4005 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 -1.3431 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 2.1060 -0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4160 -0.1442 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7263 0.7331 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 2.3733 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 1.1746 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 2.5230 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 -0.1095 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9185 1.1428 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 2.7830 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9082 2.1678 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -2.6576 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 -0.5641 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -2.8012 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 -2.1424 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 -0.9108 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 1.4183 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -3.9777 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -4.3554 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -2.7397 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -2.6760 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -3.9913 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -2.4285 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 0.6957 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -0.9975 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 0.5641 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 1.7701 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 1.9700 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 0.8252 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 -2.0320 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 0.8072 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -1.1805 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -2.2454 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 -0.2371 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 -0.0686 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 2.8636 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 1.6830 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 3.2808 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 2.9773 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9941 -0.0542 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3913 0.7639 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4095 -1.0060 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8545 0.6633 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6982 3.5814 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 3.0396 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8364 2.4867 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 52 1 0 0 0 0 3 14 2 0 0 0 0 4 25 1 0 0 0 0 4 68 1 0 0 0 0 5 29 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 47 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 2 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 27 32 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 69 1 0 0 0 0 M END > 54576973 > 0.8 > 1 4 5 3 2 > 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 > 3.6 > 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 > 0 > 2 > 0 > 0 > 1 > 4 > 0340C74D00000001 > 102.1632 > 55.935 > 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 > 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 > 1428.719 > 363.9 > 2 5 10 $$$$