51051584 -OEChem-04252410523D 65 68 0 0 0 0 0 0 0999 V2000 1.4978 1.2135 -2.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 3.5432 1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -5.3653 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 2.4249 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 -2.9026 0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 0.2538 -0.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 2.3839 -0.5375 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 1.1972 1.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.3260 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 1.4462 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 -0.9276 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 1.2766 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 3.4486 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 2.5527 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 3.0765 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -2.1068 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 -0.7054 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 1.5390 2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 -0.6150 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 0.5072 2.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 2.7692 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 3.0381 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -2.0270 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -3.2816 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 2.3850 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 2.4236 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 2.6925 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -3.1222 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -4.3767 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 2.0237 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -4.2970 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0210 0.7330 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3671 -0.5898 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -1.7190 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -5.2153 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 -4.0032 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -1.1385 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 -0.7187 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 3.6573 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 4.3812 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -1.5853 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 2.4080 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -1.4186 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 0.5804 3.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 2.8079 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 3.2737 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -1.1242 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -3.3745 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 2.2244 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 2.6637 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -2.9925 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 -5.2912 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7511 1.4958 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 0.6309 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3967 -0.8713 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3472 -0.4760 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 0.8399 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 -1.4747 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 -1.8851 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -6.1601 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -5.0489 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 -4.4377 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -3.8007 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 -4.2145 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -4.8818 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 30 2 0 0 0 0 5 34 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > 51051584 > 1.2 > 1 16 51 46 57 31 36 66 62 71 63 65 68 67 55 23 21 32 33 17 8 50 61 60 49 25 64 44 2 35 10 26 48 72 34 41 69 52 28 30 47 54 12 59 37 18 38 19 53 40 20 29 9 3 70 22 43 27 73 24 42 7 58 56 14 15 45 4 13 39 5 6 11 > 48 1 -0.57 10 0.09 11 0.44 12 0.69 13 0.44 14 0.54 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.54 31 0.08 32 0.3 34 0.28 35 0.28 36 0.28 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 57 0.37 6 -0.48 7 -0.42 8 -0.73 9 0.12 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 6 15 21 22 25 26 27 rings 6 16 23 24 28 29 31 rings 6 6 7 9 10 12 14 rings 6 9 10 17 18 19 20 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030AFC4000000001 > 105.2977 > 50.774 > 10439779 11 17691684906385214703 10675989 125 14811353892340881351 10794284 68 17901670698679636240 114674 6 18270116786736627444 12422481 6 18413106186637892705 12758862 65 17701543896459820670 13561361 72 18410294735242463883 14040221 275 18197751437471311570 15320291 9 17546449342189303639 15320467 1 18122077648300145935 15326923 133 18199753539985954591 15475509 84 17833245890679351002 17909252 39 17834400020910670146 19315092 285 17628337291137442977 19611394 137 17547279009559501218 20764821 26 18263383506603999415 20775530 9 17544489547841369116 21133410 58 17902783391641061327 21344244 78 17186410973949887298 23572383 38 18264201427259455205 24941158 1 16486154823857216110 325973 47 16539058191691720743 3552219 110 12822180669382267852 373842 8 18193842767818353435 392239 28 17702645710095172992 437795 96 18408039598866969403 44426695 316 17484266375532292747 4616759 239 15528808602629819898 463206 1 16754940062051752250 50080093 196 18198057195893140679 50742298 180 17898291856038931363 59444896 2 17533786164062154468 6176135 31 18411145753485296939 6371009 1 18124027103833338311 86090 222 18340212881778694330 > 696.57 12.84 7.56 2.04 17.73 9.6 0.29 1.53 8.02 2.42 -1 -2.16 -0.99 3.13 > 1499.184 > 381.8 > 2 5 10 $$$$