-MTS- 05010411513D 0 0.00000 0.00000 0 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -0.0019 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.0000 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 0.0018 1.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 0.0019 2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 0.0000 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 1.4406 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 1.4412 -1.5289 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 2.8253 -1.6727 C 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0003 -0.0398 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0010 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -0.0403 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.0000 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 0.0386 1.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 0.0402 2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 0.0000 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 1.4406 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 1.4497 -1.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1402 2.8066 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 1.0324 -2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0002 -0.0306 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.0177 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -0.0396 -0.6333 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 0.0000 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 0.0531 1.7889 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 0.0000 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2539 -1.4406 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -1.4412 -0.9686 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 0.0000 -0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 0.0000 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 0.0000 1.7899 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 0.0000 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 1.4401 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 1.4389 -0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 0.0000 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -0.7031 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 -0.7031 -2.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 0.0000 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 0.7031 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 0.7031 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 0.0000 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 0.0000 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 0.0000 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 0.0000 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 0.0000 1.7772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 0.0000 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 0.0000 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 0.0000 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5238 1.3832 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 1.3456 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 20 21 0 0 0 0 0 0 0 0 1 V2000 0.6421 -0.1006 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -0.0751 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 0.5091 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 1.0018 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 0.1632 -0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 0.0207 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 1.3405 0.9584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 0.6527 3.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 0.0000 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 0.5479 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 1.0890 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 1.2675 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.4406 -2.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -1.4406 -4.1057 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -2.8150 -4.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -2.8281 -6.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -4.2541 -6.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -0.5989 -4.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -1.0109 -3.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 -0.0985 -4.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 19 20 0 0 0 0 0 0 0 0 1 V2000 0.6404 -0.1695 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -0.1697 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 0.2763 1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 0.7547 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -0.0124 -0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.0028 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 0.9617 0.9656 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 0.1980 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 0.3077 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 0.7113 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 0.7948 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -1.1592 -2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 -0.9664 -4.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -2.2475 -4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -2.0674 -6.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -3.4325 -7.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 0.0122 -4.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.3879 -4.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 0.6599 -4.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 18 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 0.0218 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -0.7790 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -1.7023 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 -1.3055 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -0.0209 2.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -2.9932 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -3.8874 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -3.4907 2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 -2.1997 2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 0.9459 2.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 2.0190 3.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 0.7709 3.5214 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 19 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 0.0000 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 0.0000 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 0.0000 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 0.0000 2.3193 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 0.0000 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6960 0.0000 2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9749 0.0000 3.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 0.0000 3.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 0.0000 3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 1.0826 4.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -1.1518 4.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 0.0000 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -0.9543 -1.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 4 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 25 28 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 0.0000 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 0.0000 2.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 0.0000 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 0.0000 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 3.8399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 0.0000 3.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.0000 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 0.0000 -0.8989 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.0000 -2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 0.0000 -2.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 0.0000 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9725 0.0000 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 1.0685 -2.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0652 0.6442 -2.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0276 -0.7455 -2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 -1.1332 -2.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2153 -1.6515 -2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4734 -1.7974 -4.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4459 -1.0492 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 26 29 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 0.0000 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 0.0000 2.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 0.0000 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 0.0000 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 3.8399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 0.0000 3.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.0000 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 0.0000 -0.8989 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.0000 -2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 0.0000 -2.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 0.0000 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9725 0.0000 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 1.0685 -2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0652 0.6442 -2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0276 -0.7455 -2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 -1.1332 -2.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4372 -1.8446 -4.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9508 -3.0047 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2153 -1.6515 -2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3800 -1.0604 -1.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 25 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 27 30 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 0.0000 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 0.0000 2.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 0.0000 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 0.0000 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 3.8399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 0.0000 3.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.0000 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 0.0000 -0.8989 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.0000 -2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 0.0000 -2.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 0.0000 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9725 0.0000 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 1.0685 -2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0652 0.6442 -2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0276 -0.7455 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 -1.1332 -2.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 -1.8448 -4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9508 -3.0048 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2153 -1.6515 -2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3800 -1.0605 -1.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6067 -2.6408 -4.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 25 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$ C8H12N2 -MTS- 05010411513D 0 0.00000 0.00000 0 21 23 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 -0.7374 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 -0.9428 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -0.6188 2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 -1.5296 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -1.7925 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -1.4685 3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -0.8817 3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 0.0000 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 0.0000 2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 0.6054 3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 0.6381 4.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 1.9374 5.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 2.0083 6.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 3.2460 7.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 0.8490 7.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 4 14 1 0 0 0 0 7 14 1 0 0 0 0 5 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$