6595 -OEChem-03292401473D 13 12 0 0 0 0 0 0 0999 V2000 -1.4714 -1.0341 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 1.2446 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.0756 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 1.1773 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -0.0212 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -1.2909 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 1.7770 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 1.7778 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 0.9616 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.3997 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -2.2102 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 2.0955 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 1.3720 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 6595 > 0.4 > 1 2 > 10 1 -0.57 10 0.15 11 0.15 12 0.37 13 0.37 2 -0.8 3 -0.12 4 0.14 5 0.62 6 -0.3 > 1 > 2 1 1 acceptor 1 2 donor > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000019C300000001 > 9.4104 > 10.148 > 139733 1 9222071860313372354 16714656 1 17834121118703603180 20096714 4 18338519629550688304 21015797 1 9222963564032333222 21040471 1 18194683670178417988 24536 1 18338502080298323684 29004967 10 18045508761783515355 5943 1 8662067266730553230 > 112.63 2.04 1.5 0.59 0.13 0.04 0 0.11 0 -0.22 0 -0.05 0 0 > 207.982 > 71.7 > 2 5 10 $$$$