68004492 -OEChem-03182423393D 30 32 0 0 0 0 0 0 0999 V2000 1.3870 -1.2082 -0.0057 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7278 0.0097 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 0.0140 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -1.2155 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 1.1818 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 1.1902 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -2.3682 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -2.4024 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 -1.2612 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 -1.2495 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 1.1112 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 1.1480 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 2.6219 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 -0.1242 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 2.6261 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -0.0736 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -3.2915 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -3.3664 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -2.2465 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 -2.2000 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 1.9775 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 2.0316 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 3.1363 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 2.8245 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 3.2109 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -0.2072 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 3.1337 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 2.8178 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 3.2304 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -0.1144 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M CHG 1 1 1 M END > 68004492 > 0.4 > 1 > 22 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 0.14 16 -0.15 17 0.15 18 0.15 19 0.15 2 0.36 20 0.15 21 0.15 22 0.15 26 0.15 30 0.15 5 -0.14 6 -0.14 7 0.21 8 -0.15 9 0.21 > 0 > 3 6 1 2 3 4 7 8 rings 6 1 2 5 9 11 14 rings 6 3 4 6 10 12 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040DAA8C00000001 > 124.5726 > 15.277 > 10608611 8 18410852170183511881 10967382 1 18410856581125195043 11132069 177 18412538808188093256 11471102 20 18410569574663123989 13140716 1 18266458895870406027 13221675 6 18410575088963483362 13380535 76 18410854360627505767 13897977 150 18410853287265074173 14144814 61 18410575084705277106 14614273 12 18116428150865011205 14790565 3 18338819856323835232 15196674 1 18410856563934763365 15309172 13 18411709768036615443 15442244 35 18193837037920075546 15536298 74 18343865524152409166 15775835 57 18410863156709582213 16945 1 18410853269700200035 193761 8 17689998938172861602 19591789 44 18338521957681815403 20510252 161 18343865502445860816 20588541 1 18410859858179973644 20905425 154 18052821347263348390 21267235 1 18410583885051438695 21501502 16 18410856568235005411 22721475 48 18410578387498379680 2334 1 18050286173923093669 23402539 116 18342444959139570542 23463225 33 18335700520618460746 23559900 14 18343026619094315228 238 59 16021099630728412573 2748010 2 18122344845987263439 2897 32 18337674109435537924 335352 9 18194402195248972655 5104073 3 18410575088958053714 528886 8 18411132541385081282 53812653 166 18341890792557656824 7364860 26 18197781003055764534 8809292 202 18333455356307968330 9709674 26 18340772645051530870 > 324.29 5.07 2.91 0.61 0.12 0.41 0 0.14 0 0.01 0 -0.01 0.01 0.05 > 731.47 > 169.5 > 2 5 10 $$$$