54586130 -OEChem-04252411093D 47 51 0 0 0 0 0 0 0999 V2000 -7.7867 2.0976 -2.3608 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 2.6371 1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -0.8566 0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 0.2758 2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 0.8451 0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -1.7223 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -1.4962 0.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -0.1581 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -1.4582 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 0.5602 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -0.7052 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -0.9434 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 0.0792 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -2.4730 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 -2.2250 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 1.6857 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6786 -1.0673 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1664 -1.3366 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -0.6692 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 -0.4210 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 2.0342 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -1.5950 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9193 0.9492 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4604 -0.9403 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 3.2795 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 -1.7167 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 3.6034 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -1.2544 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 1.8002 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1097 -0.0895 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1637 1.2808 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 1.0890 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -3.4844 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -3.0649 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 -0.9583 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 -2.3325 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 -2.2082 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 1.4949 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -1.8599 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 1.3679 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -2.0058 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2749 3.8707 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3117 -2.0936 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 4.4414 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7248 -1.1479 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6114 2.8670 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5727 -0.4934 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 24 30 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 M END > 54586130 > 0.8 > 1 8 26 57 60 30 23 56 39 11 20 44 46 16 7 29 55 15 21 37 47 52 18 58 48 34 59 36 49 17 32 31 10 43 22 42 9 14 33 28 51 19 4 35 54 50 40 25 53 38 3 6 24 13 45 41 5 12 2 27 > 45 1 -0.19 10 0.36 11 0.36 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.09 18 0.44 19 0.54 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.01 29 -0.15 3 -0.28 30 -0.15 31 0.19 32 0.15 33 0.15 34 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.62 7 -0.73 8 0.31 9 0.31 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 16 21 25 27 rings 5 3 17 22 26 28 rings 6 20 23 24 29 30 31 rings 6 5 6 8 9 10 11 rings 6 8 9 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0340EB1200000001 > 72.0847 > 55.875 > 10258939 38 11311781635636291598 10554248 39 18202009836698256148 10763959 59 18041006175673656564 11135926 11 18131076996476183859 11181472 205 16950853479884826350 11386260 185 18272094911741010404 11991303 11 17846211211525219535 12124843 1 18270945896631462997 12838862 33 18342453730491975874 13008946 170 17489302028083370016 13878862 14 18341604949937296820 14556957 393 17489597744839493881 15064986 266 18413112784684047131 15183329 4 18409165476961235667 15238133 3 16226043435452210560 1577012 14 17489321796910264273 16994733 274 16082517629354828766 21033648 29 17749108932369343947 21279426 13 18410016550141863955 21792965 20 18124574432985027458 21859007 373 18186512198829962380 23081809 10 17131847472791827867 23516275 100 18189324839848593229 23522609 53 16771860807595834033 23559900 14 18272657886873177706 23576562 1 18190754204900144806 249057 25 17346611750413946226 25222932 49 12966844581540888830 2748736 6 18260820549279095325 2838139 119 18409450263447135979 29717793 49 17917721183893758554 335352 9 18341341037567052462 3633792 109 18343305855522405896 4015057 19 18059864999360957275 4144715 1 17387426845986580555 474113 269 18192427477626941874 5104073 3 18196111021614671314 58902169 19 17846498110554260405 6371009 1 18272373040447054610 6371380 46 18259990383719592282 6376802 90 18116716411610949187 6700243 42 13901090879693574097 > 598.14 22.67 3.2 1.63 24.93 2.51 0.48 6.85 12.24 -4.91 0.01 2.17 0.05 3.68 > 1351.099 > 315.7 > 2 5 10 $$$$