10686 -OEChem-10201915563D 21 21 0 0 0 0 0 0 0999 V2000 0.0001 -0.7581 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.0605 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.3341 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -2.2539 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 1.8931 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 1.8937 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -2.6715 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 -2.6718 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -2.6271 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.1178 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 -0.0974 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -1.2804 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -1.5216 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -1.2795 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -1.5209 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -0.0964 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 10686 > 0.4 > 1 > 12 1 -0.14 10 0.15 11 0.15 15 0.15 2 -0.14 3 -0.14 4 -0.15 5 -0.15 6 0.14 7 -0.15 8 0.14 9 0.14 > 0 > 1 6 1 2 3 4 5 7 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000029BE00000001 > 25.1206 > 5.074 > 12423570 1 11040611483547590577 16945 1 18410575084663169863 18185500 45 18266457607464632303 193761 8 17689997838687750507 21040471 1 17906171003175014405 23552423 10 17973454204345682670 241688 4 18410856529580527457 2748010 2 18410006645752334237 29004967 10 18263364857412771737 5084963 1 18202565081169001522 > 185.22 2.67 2.24 0.62 0 0.03 0 -0.69 0 0 0 0 0 0 > 380.415 > 104.3 > 2 5 10 $$$$