70130 -OEChem-12282221503D 22 23 0 0 0 0 0 0 0999 V2000 1.1231 1.1720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -1.0382 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 0.1456 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 1.3410 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -1.4857 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 2.5745 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -2.3917 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 0.5608 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.8310 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 0.3381 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 2.4241 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -2.5713 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 2.6770 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 3.0357 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 3.0359 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -2.9499 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -2.9489 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -2.3532 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 1.0485 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -1.4164 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > 70130 > 0.4 > 1 > 15 1 0.05 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 2 -0.15 21 0.15 22 0.15 4 -0.18 5 -0.3 6 -0.15 7 -0.15 8 0.26 9 0.18 > 0 > 3 1 1 cation 5 1 2 3 4 5 rings 6 2 3 6 7 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000111F200000001 > 19.1444 > 15.315 > 12423570 1 10125126560084963044 12524768 44 18334574685183593799 12897270 3 18266178516305579845 14648413 74 18408604764332243777 16945 1 18410574006715984391 17990270 104 18410572868528811843 193761 8 18410575114880856775 19973954 147 18410857659452136713 21040471 1 17762056944712474144 2334 1 17834394901103554373 23552423 10 18409450323096786079 241688 4 18050567339651590408 2748010 2 18194960734218233158 5084963 1 17986680465733296384 63268167 104 18337393738365577785 7364860 26 18342176687082101584 > 221.39 3.29 2.51 0.61 1.1 0.49 0 -0.51 0 -1.44 0 0.01 -0.01 0 > 480.694 > 124.7 > 2 5 10 $$$$