59890324 -OEChem-03282420373D 15 15 0 0 0 0 0 0 0999 V2000 -2.7620 0.0000 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 0.0000 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.0000 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -1.2080 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 1.2079 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 -1.2081 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 1.2081 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 -2.1560 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.1558 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -2.1522 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 2.1559 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 -0.8755 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 0.8756 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 0.9203 -0.0008 H 2 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M ISO 1 15 3 M END > 59890324 > 0.4 > 1 > 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.4 14 0.4 15 0.45 2 -0.9 3 0.1 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 0.15 > 0 > 4 1 1 donor 1 2 cation 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 4 > 0391DA9400000001 > 28.1275 > 20.297 > 16714656 1 18410858763158459566 18185500 45 18410852183084049671 20096714 4 18338799017194314155 21040471 1 18410855503093672007 23235685 24 18410853261104997184 23402655 69 18195508317792110989 23552423 10 18045228145837368814 29004967 10 18261399935618171313 5084963 1 18343864419971378272 > 153.79 2.9 1.38 0.59 0.1 0 0 0 0 -0.01 0 0 0 0 > 319.652 > 88.4 > 2 5 10 $$$$