15 14 0 0 0 0 0 0 0 0 1 V2000 -2.0466 0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 0.0945 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2245 0.0945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 0.0945 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.2245 0.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -0.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 -0.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 6 1 0 3 7 2 0 3 8 2 0 6 9 1 0 9 10 2 0 4 11 1 0 1 12 1 0 5 13 1 0 9 14 1 0 14 15 1 0 M CHG 2 2 1 6 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -9.6208 8.7450 M END > (C) 2008 SIGMA-ALDRICH CO. > 16281068 > MFCD00077815 > A > 365483 > F > 64942 > - > - $$$$ 45 48 0 0 0 0 0 0 0 0 1 V2000 5.5499 -3.3348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8505 -3.2030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0525 -4.2134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1457 -2.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -3.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -2.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7588 -2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -4.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 -4.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -3.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 -4.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5787 -5.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -3.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9363 -2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -2.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -5.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6988 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1281 -3.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7069 -1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -5.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 -6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -5.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3029 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -5.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 -5.1940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6762 -6.2440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -5.9926 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 -5.5565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -4.0391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0538 -2.9645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -3.4628 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -4.1220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 -3.8868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2012 -3.9631 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9840 -4.7456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -4.8688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8505 -2.3865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9574 -2.0282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 -1.4351 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2978 -1.6865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 14 24 2 0 0 0 0 15 25 1 0 0 0 0 19 26 2 0 0 0 0 21 27 2 0 0 0 0 23 28 2 0 0 0 0 25 29 2 0 0 0 0 20 27 1 0 0 0 0 18 26 1 0 0 0 0 24 29 1 0 0 0 0 22 28 1 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 2 38 1 0 0 0 0 2 42 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 1 4 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 6 12 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 6 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 8 16 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 G 38 2 CF3 G 34 3 CF3 G 30 3 CF3 G 42 2 CF3 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 4 38 39 40 41 M SBL 1 1 20 M SDI 1 4 6.9800 -3.7600 7.3200 -3.5400 M SMT 1 CF3 M SBV 1 20 -0.4600 0.6800 M SAL 2 4 34 35 36 37 M SBL 2 1 19 M SDI 2 4 3.6200 -3.8900 3.5200 -4.2900 M SMT 2 CF3 M SBV 2 19 0.7200 -0.1800 M SAL 3 4 30 31 32 33 M SBL 3 1 18 M SDI 3 4 3.8600 -4.8700 4.2700 -4.8500 M SMT 3 CF3 M SBV 3 18 -0.0300 0.9800 M SAL 4 4 42 43 44 45 M SBL 4 1 21 M SDI 4 4 7.0500 -2.6500 6.6400 -2.6500 M SMT 4 CF3 M SBV 4 21 0.0000 -0.8200 M SDS EXP 4 1 2 3 4 M END > (C) 2008 SIGMA-ALDRICH CO. > 16281068 > MFCD00010662 > A > 428841 > F > 63588 > - > - $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -1.8219 -1.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.4561 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -1.0180 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.5565 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 0.9898 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 0.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 0.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -1.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 1.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 5 6 1 0 7 8 1 0 3 7 1 0 2 9 1 0 6 10 1 0 10 8 1 0 8 9 1 0 3 11 2 0 6 12 2 0 2 13 2 0 8 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16281068 > MFCD00011440 > 1 > 214701 > A > 417114 > F > 79610 $$$$