12 13 0 0 0 0 0 0 0 0 1 V2000 0.3020 1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.0202 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 2 0 5 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00207933 > ALDRICH > 680796 > - > - > - > - > 16273441 $$$$ 9 10 0 0 0 1 V2000 0.1310 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0.1310 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 2.4552 0.8103 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0310 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 1.2897 -1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0310 -1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 2.4552 -0.5138 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1931 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1931 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 6 9 2 0 0 0 5 7 2 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134183 > ALDRICH > 361011 > - > - > - > - > 16273441 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 5.9474 -5.3759 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2800 -4.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -4.1063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 -4.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 -4.8909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -6.1980 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1224 -6.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -6.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -7.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -7.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -8.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -8.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -8.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -7.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -3.4584 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4375 -2.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -3.4584 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9474 -9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 4 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 3 4 1 0 0 0 0 12 18 1 0 0 0 0 G 15 4 NO2 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 13 M SDI 1 4 6.8400 -3.7900 6.5200 -3.5400 M SMT 1 NO2 M SBV 1 13 -0.4900 -0.6500 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009756 > ALDRICH > 244171 > - > - > - > - > 16273441 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.1757 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -0.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -1.3508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 0.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 1.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 5 2 1 0 2 3 2 0 3 4 1 0 4 1 1 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00135989 > ALDRICH > 530352 > - > - > - > - > 16273441 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0458 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 4 5 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269264 > ALDRICH > 675008 > - > - > - > - > 16273441 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0458 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 4 5 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269264 > ALDRICH > 438553 > - > - > - > - > 16273441 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.1708 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 0.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 4 2 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 11 1 0 0 0 0 11 9 2 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 3 5 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00663556 > ALDRICH > 573760 > - > - > - > - > 16273441 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.0042 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -0.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 4 2 0 0 0 0 9 6 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 4 5 1 0 0 0 0 11 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00489781 > ALDRICH > 573752 > - > - > - > - > 16273441 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0376 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 1.6642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 0.3954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 0.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -1.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -1.6642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 0.8065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 8 1 0 0 0 10 15 1 0 0 0 12 16 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093825 > ALDRICH > 636886 > - > - > - > - > 16273441 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.0100 0.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 1.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 1.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 1 1 0 11 12 2 0 8 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003148 > ALDRICH > 280992 > FLUKA > 79225 > - > - > 16273441 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.5052 1.8701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 0.6006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 1.0855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -1.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 0.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 0.8059 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 10 13 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08458728 > ALDRICH > 654442 > - > - > - > - > 16273441 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0458 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 6 2 0 0 0 0 13 6 1 0 0 0 0 5 4 1 0 0 0 0 9 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274215 > ALDRICH > 438545 > - > - > - > - > 16273441 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 3 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005227 > ALDRICH > 276197 > - > - > - > - > 16273441 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -0.7747 0.8656 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0276 0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -0.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 1.4511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -1.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -1.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 2.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 2.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.2440 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 1 7 1 0 3 8 1 0 2 9 1 0 6 10 1 0 8 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 8 1 0 7 16 2 0 7 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 16 1 0 M CHG 2 1 1 21 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134582 > ALDRICH > 383635 > - > - > - > - > 16273441 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.6673 0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -0.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 1.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 1.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -1.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 2 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003099 > ALDRICH > A81803 > FLUKA > 09550 > - > - > 16273441 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.2483 0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 0.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -0.9265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -0.4415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 0.9265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005230 > FLUKA > 09540 > - > - > - > - > 16273441 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0473 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044437 > ALDRICH > 197645 > FLUKA > 90640 > - > - > 16273441 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014490 > ALDRICH > 333662 > - > - > - > - > 16273441 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.5394 -6.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -6.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6662 -6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 -6.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -7.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -5.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -7.1018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005232 > ALDRICH > 190683 > - > - > - > - > 16273441 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0049 -0.2253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 1.0410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 1.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 5 6 2 0 2 7 2 0 1 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013440 > ALDRICH > 329126 > - > - > - > - > 16273441 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.5417 0.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 10 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 6 2 0 0 0 0 12 6 1 0 0 0 0 4 5 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00468122 > ALDRICH > 438901 > - > - > - > - > 16273441 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.4125 1.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.0250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6583 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 3 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674553 > FLUKA > 95077 > - > - > - > - > 16273441 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 6.1167 -5.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -6.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -7.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -4.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -6.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 -6.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -6.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149595 > ALDRICH > 282073 > - > - > - > - > 16273441 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.1105 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -0.0733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.3429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 0.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00078268 > ALDRICH > 658472 > - > - > - > - > 16273441 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.4038 0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 0.8055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 0.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 1.4706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 1 6 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051814 > ALDRICH > 438502 > - > - > - > - > 16273441 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.4034 0.6929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 0.2824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 0.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -0.5387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -0.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 2 0 0 0 8 12 2 0 0 0 9 13 2 0 0 0 10 14 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00079529 > SIGMA > N9138 > - > - > - > - > 16273441 $$$$ 31 34 0 0 0 0 0 0 0 0 1 V2000 5.5848 -2.8936 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3897 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 -3.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 -3.4775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 -1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 -1.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5121 -1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5121 -2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5477 -2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5477 -1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -4.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -4.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 -4.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -3.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 -4.5407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8155 -4.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -5.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -4.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 -1.6613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3655 -2.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6655 -1.6613 0.0000 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 2 0 0 0 0 5 1 1 0 0 0 0 6 7 2 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 10 11 2 0 0 0 0 11 6 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 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 1 9 1 0 0 0 0 5 14 1 0 0 0 0 22 2 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01310667 > ALDRICH > 685682 > - > - > - > - > 16273441 $$$$ 33 37 0 0 0 0 0 0 0 0 1 V2000 5.5493 -3.0145 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3543 -3.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 -3.9427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -3.5983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -2.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 -2.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -1.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -4.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -4.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -3.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -4.6615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7801 -4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -4.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0926 -1.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 -2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1318 -1.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1318 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 -0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0926 -1.2447 0.0000 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 2 0 0 0 0 5 1 1 0 0 0 0 6 7 2 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 10 11 2 0 0 0 0 11 6 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 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 1 9 1 0 0 0 0 5 14 1 0 0 0 0 22 2 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 17 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799419 > ALDRICH > 685720 > - > - > - > - > 16273441 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.9604 -6.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -6.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 -7.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 -7.7663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 -7.2809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 -5.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 -7.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 -5.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 -5.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8864 -5.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 G 9 6 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 OMe M SBV 1 8 -0.8200 0.0900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00297193 > ALDRICH > 573787 > - > - > - > - > 16273441 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.6527 -1.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -1.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 -1.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 0.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 5 12 2 0 3 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005226 > ALDRICH > 188956 > - > - > - > - > 16273441 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7227 1.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 1.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 0.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 0.0072 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -1.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 0.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 3 6 1 0 5 7 1 0 4 8 1 0 6 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003098 > ALDRICH > 162892 > FLUKA > 08095 > - > - > 16273441 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.2768 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -0.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005233 > ALDRICH > D26202 > FLUKA > 33410 > SIGMA > D1022 > 16273441 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.1142 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -0.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 0.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.9673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005229 > ALDRICH > 104558 > FLUKA > 63870 > SIGMA > M4412 > 16273441 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 5.9474 -5.3759 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2800 -4.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -4.1063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 -4.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 -4.8909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -6.1980 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1224 -6.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -6.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -7.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -7.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -8.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -8.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -8.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -7.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -9.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -7.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -7.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -3.4584 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4375 -2.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -3.4584 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 10 17 1 0 0 0 0 4 18 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 G 18 4 NO2 M CHG 2 18 1 20 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 18 19 20 M SBL 1 1 17 M SDI 1 4 6.8400 -3.7900 6.5200 -3.5400 M SMT 1 NO2 M SBV 1 17 -0.4900 -0.6500 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009754 > FLUKA > 63941 > SIGMA > M1768 > - > - > 16273441 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 5.9474 -5.3759 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2800 -4.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -4.1063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 -4.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 -4.8909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -6.1980 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1224 -6.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -6.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -7.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -7.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -8.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -8.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -8.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -7.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -9.4951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3739 -7.0244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5209 -7.0244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8485 -3.4584 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4375 -2.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -3.4584 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0884 -7.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -6.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -9.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -9.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -6.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 -7.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 10 17 1 0 0 0 0 4 18 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 3 4 1 0 0 0 0 16 21 1 0 0 0 0 4 5 2 0 0 0 0 16 22 1 0 0 0 0 5 1 1 0 0 0 0 15 23 1 0 0 0 0 1 6 1 0 0 0 0 15 24 1 0 0 0 0 6 7 2 0 0 0 0 17 25 1 0 0 0 0 6 8 2 0 0 0 0 17 26 1 0 0 0 0 G 18 4 NO2 M CHG 2 18 1 20 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 18 19 20 M SBL 1 1 11 M SDI 1 4 6.8400 -3.7900 6.5200 -3.5400 M SMT 1 NO2 M SBV 1 11 -0.4900 -0.6500 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009755 > FLUKA > 92079 > - > - > - > - > 16273441 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.8346 -5.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -4.5631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -3.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -3.7785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -4.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -3.1306 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3247 -2.4186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -3.1306 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 3 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 G 6 3 NO2 M CHG 2 6 1 8 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 6 7 8 M SBL 1 1 4 M SDI 1 4 2.7300 -3.4600 2.4000 -3.2100 M SMT 1 NO2 M SBV 1 4 -0.4900 -0.6500 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009749 > ALDRICH > 241792 > FLUKA > 74085 > - > - > 16273441 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.4125 1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.6723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6348 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00046070 > ALDRICH > 92791 > - > - > - > - > 16273441 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005228 > ALDRICH > T46108 > FLUKA > 90630 > RIEDEL > 63115 > 16273441 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.3958 -0.2234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 1.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.0484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 0.0517 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010069 > ALDRICH > 258938 > - > - > - > - > 16273441 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 5.5394 -6.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -6.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6662 -6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 -6.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -7.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -5.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -7.1018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005231 > ALDRICH > 140260 > - > - > - > - > 16273441 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.4357 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 3 10 1 0 5 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005555 > FLUKA > 55885 > - > - > - > - > 16273441 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 -0.5848 -0.4418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 0.0431 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.1723 0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 0.8277 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2522 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 1.4928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -1.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -2.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -1.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 2.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 2.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 1.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 4 7 1 0 3 8 2 0 6 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 6 1 0 7 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 7 1 0 8 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M CHG 2 2 -1 4 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005174 > ALDRICH > 243264 > - > - > - > - > 16273441 $$$$