15051718 -OEChem-04252410163D 57 60 0 1 0 0 0 0 0999 V2000 -1.7450 -0.4584 -1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -1.1581 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 -2.8451 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 3.4372 0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -1.3581 2.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 0.6245 -1.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 2.6530 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -5.1164 -0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 0.6366 3.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 1.8111 -0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 0.4320 -1.6655 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3057 -4.2697 -2.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 1.0257 0.2608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9447 2.1503 -0.5677 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1779 -0.4055 -0.1661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1329 1.8144 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 -1.0809 0.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2983 -0.4958 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 0.2472 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 2.6491 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -2.6034 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -0.6671 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 0.8087 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 2.4832 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 0.6274 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 -0.1084 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 1.2255 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -4.1610 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 -0.5672 3.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -1.4158 4.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 0.7502 -1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 3.3347 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 1.1557 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 3.0922 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 2.5245 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 1.9052 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -0.8963 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -3.0677 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -3.0638 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -1.4335 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 1.3817 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9749 3.4579 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 1.7999 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 2.0833 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -0.2471 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 0.9959 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -5.1746 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 -3.4479 -3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -2.1945 4.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -0.7929 5.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -1.8579 4.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.2172 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 0.3032 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 1.8040 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 3.0456 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 3.1381 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 4.4082 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 27 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 28 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 15051718 > 1 > 1 85 43 50 55 28 90 42 13 64 26 87 73 63 37 88 46 16 68 71 35 30 53 18 86 62 41 84 9 72 75 47 66 38 5 23 79 78 25 49 7 10 36 44 70 77 40 61 58 12 89 54 52 2 33 24 76 83 19 6 27 80 32 3 60 4 81 82 59 11 48 39 34 20 65 31 17 56 21 67 45 8 15 57 51 29 74 69 14 22 > 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.68 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 -0.14 26 -0.15 27 0.7 28 0.78 29 0.66 3 -0.43 30 0.06 31 0.28 32 0.28 33 0.1 34 0.1 4 -0.57 40 0.4 41 0.15 45 0.15 47 0.37 48 0.37 5 -0.23 6 -0.56 7 -0.56 8 -0.57 9 -0.57 > 9.8 > 11 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 25 26 rings 7 1 10 11 13 14 15 16 rings > 32 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00E5ABC600000001 > 114.9418 > 56.509 > 10165383 225 18058469689061766715 11115154 58 17619895597996611295 12160290 23 17977907415622614535 12788726 201 18052234461694829935 14955137 171 17682387062540290370 20600515 1 16901517473516646119 21756936 100 17386583461045597836 23419403 2 16171236968358583458 23559900 14 17979907225520261021 25222932 49 17386020438430927249 3552219 110 14350902371449655520 57527573 199 14867038988971943884 57527585 103 16376358954576224728 58260988 587 17979380580709420149 7399639 24 17266655514494036004 > 590.78 8.19 4.85 3.21 2.27 4.76 -4.43 -11.3 3.42 -2.65 2.24 2.07 2.65 -1.33 > 1265.649 > 323.1 > 2 5 10 $$$$