785 -OEChem-09032120293D 14 14 0 0 0 0 0 0 0999 V2000 2.7558 0.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -0.0001 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.1522 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -2.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 2.1559 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.9202 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -0.9203 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 785 > 0.4 > 1 > 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > 0 > 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000031100000001 > 17.2898 > 15.223 > 16714656 1 18410858763158453070 18185500 45 18410852178794357127 20096714 4 18338799017194314155 21040471 1 18338517542185870531 23235685 24 18410853265399964484 23402655 69 18195508317802667005 23552423 10 18045228141510753006 29004967 10 18261399935618171313 5084963 1 18343864419966084017 > 152.9 2.84 1.38 0.59 0 0 0 0 0 0 0 0 0 0 > 319.077 > 86.6 > 2 5 10 $$$$