10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0114 -0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.8394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 4 8 1 0 1 5 1 0 4 6 1 0 2 7 1 0 3 8 2 0 5 9 1 0 5 10 1 0 4 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007900 > ALDRICH > 175439 > FLUKA > 59367 > - > - > 16356839 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -1.3482 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -1.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 0 13 2 1 0 13 3 1 1 14 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 4 9 1 1 5 10 1 0 5 7 1 0 6 8 1 0 6 10 1 0 5 11 1 6 6 12 1 6 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074732 > ALDRICH > 138576 > FLUKA > 06649 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 5 9 1 0 3 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200698 > ALDRICH > 631043 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3409 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 1.2204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 5 7 2 0 2 6 2 0 3 7 1 0 3 8 1 0 2 9 1 0 8 10 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007752 > ALDRICH > 157724 > FLUKA > 04325 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025755 > ALDRICH > 593958 > - > - > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 CH3(CH2)8CH2NH2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008149 > ALDRICH > D2404 > FLUKA > 30680 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007899 > ALDRICH > 209864 > FLUKA > 19560 > - > - > 16356839 $$$$ 11 11 0 0 0 1 V2000 -0.2724 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0.7379 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2724 1.9759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 -0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0.7379 -0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0.7379 2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2724 -1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0.7379 3.7379 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2724 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0.7379 -3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079757 > ALDRICH > 560537 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043621 > ALDRICH > 519715 > - > - > - > - > 16356839 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008249 > ALDRICH > 74398 > FLUKA > 74400 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.6976 3.9442 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008187 > ALDRICH > 270229 > FLUKA > 65164 > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 CH3(CH2)8CH2NH2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008149 > ALDRICH > 30692 > FLUKA > 30680 > - > - > 16356839 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 12 1 0 7 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004024 > ALDRICH > A46404 > - > - > - > - > 16356839 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.2132 -3.1471 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5111 -2.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -3.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 G 4 1 H2C(H2C)5H3C M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 4 5 6 7 8 9 10 M SBL 1 1 3 M SDI 1 4 2.8100 -3.0000 2.8100 -3.2900 M SMT 1 H2C(H2C)5H3C M SBV 1 3 0.6000 0.0000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053418 > ALDRICH > 40440 > - > - > - > - > 16356839 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.2783 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8353 -4.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 2 1 0 0 0 0 5 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00130046 > ALDRICH > 678864 > - > - > - > - > 16356839 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004016 > ALDRICH > N9005 > FLUKA > 70731 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3394 0.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 1.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -1.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 1 0 2 6 1 0 3 7 1 0 3 8 1 0 8 9 1 0 7 10 1 0 9 11 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075598 > ALDRICH > 374504 > FLUKA > 19842 > - > - > 16356839 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.5931 -3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -3.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -4.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -3.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -0.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7449 -2.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 -4.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 -5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 5 10 1 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 10 5 OCH3 G 12 4 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SDI 1 4 5.6000 -3.0000 5.3900 -2.6400 M SMT 1 OCH3 M SBV 1 7 -0.7200 -0.4200 M SAL 2 2 12 13 M SBL 2 1 8 M SDI 2 4 5.3900 -4.3800 5.6000 -4.0300 M SMT 2 OCH3 M SBV 2 8 -0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060613 > ALDRICH > 560448 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3423 -1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 0.6116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 4 6 2 0 7 6 1 0 7 8 1 0 2 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009027 > ALDRICH > 469327 > FLUKA > 04930 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0692 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 7 1 0 8 9 1 0 5 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008186 > ALDRICH > 476021 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0044 -3.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -3.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -3.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -3.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -2.8925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0787 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5529 -2.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008090 > ALDRICH > M70533 > FLUKA > 09200 > - > - > 16356839 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 2 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001736 > ALDRICH > A80009 > - > - > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.5396 0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 1.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 3 M SMT 1 CH2(CH2)6CH3 M SBV 1 3 -0.8866 2.5309 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009558 > ALDRICH > 398772 > FLUKA > 40995 > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.5396 0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 1.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 3 M SMT 1 CH2(CH2)6CH3 M SBV 1 3 -0.8866 2.5309 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009558 > ALDRICH > 256226 > FLUKA > 40995 > - > - > 16356839 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.1768 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 1.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 1 0 3 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 0.3560 0.2055 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00837593 > ALDRICH > 631086 > - > - > - > - > 16356839 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ^OCH3 M SBV 1 10 -5.0960 5.0950 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -4.7400 4.8895 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008188 > ALDRICH > D136204 > FLUKA > 53660 > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.4333 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 0.6556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 -1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008329 > ALDRICH > 136921 > FLUKA > 13370 > - > - > 16356839 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.8504 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671479 > ALDRICH > 647055 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.4333 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 0.6556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 -1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008329 > ALDRICH > 185582 > FLUKA > 13370 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0100 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.2204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 1 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 2 8 1 0 3 9 1 0 8 10 1 0 9 11 1 0 5 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007753 > ALDRICH > 149381 > FLUKA > 31990 > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.1616 -6.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -7.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 -6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 -6.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -5.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -4.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 -4.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 -7.3076 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -4.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 -8.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 -8.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153891 > ALDRICH > 560197 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0202 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 2.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008291 > ALDRICH > M68423 > FLUKA > 68625 > - > - > 16356839 $$$$ 27 26 0 0 0 0 0 0 0 0 1 V2000 1.8061 -2.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -1.6138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -3.1563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -2.6499 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -2.0268 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -2.9319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -0.8568 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 0.0117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -0.7804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -1.5071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 1.4470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 0.7732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -0.2626 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 0.4112 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 2.3939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 1.4044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 0.9836 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 1.9732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 3.1563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01319146 > ALDRICH > 67887 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007740 > ALDRICH > 132179 > FLUKA > 92290 > - > - > 16356839 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.7935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009363 > ALDRICH > 239712 > FLUKA > 93240 > - > - > 16356839 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.7935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009363 > ALDRICH > 143979 > FLUKA > 93240 > - > - > 16356839 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 6.6886 -7.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 -6.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 -6.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 -5.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 -5.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 -4.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -7.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -5.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -6.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -7.9884 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9852 -8.3961 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3944 -8.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 3 5 2 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004026 > ALDRICH > A70003 > FLUKA > 08890 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0044 -3.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -3.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -3.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -3.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -2.8925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0787 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5529 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008863 > ALDRICH > 136964 > FLUKA > 13490 > - > - > 16356839 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082597 > ALDRICH > 479128 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0101 0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 2 0 3 6 1 0 5 7 1 0 2 8 1 0 2 9 1 0 5 10 1 0 6 11 1 0 6 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008307 > ALDRICH > 177342 > FLUKA > 87752 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.4929 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4929 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2132 -6.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2069 -7.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9189 -8.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -6.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -6.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 0.7200 0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04618244 > ALDRICH > 631124 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02177111 > ALDRICH > 549134 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05865181 > ALDRICH > 631132 > - > - > - > - > 16356839 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.9750 -4.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -4.8583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -4.8583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0583 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -4.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 7 1 1 0 0 0 0 5 6 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 G 7 1 C9H19 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 2 3 4 5 6 7 8 9 10 M SBL 1 1 2 M SMT 1 C9H19 M SBV 1 2 -0.5900 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > F______59015 > FLUKA > 59015 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9991 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 -2.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007925 > ALDRICH > 112666 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7461 -3.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 -2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -2.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2285 -3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -2.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2987 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -2.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -2.5931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008231 > ALDRICH > 145394 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2669 -2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 -3.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -2.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -3.4069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3020 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -3.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -2.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040573 > ALDRICH > 412902 > - > - > - > - > 16356839 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2581 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4109 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 -3.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -3.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -4.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -1.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -4.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 6 2 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 5 4 2 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008393 > ALDRICH > T68209 > FLUKA > 92129 > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007866 > ALDRICH > 232343 > - > - > - > - > 16356839 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.1466 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 0.6429 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 6 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276794 > ALDRICH > 658227 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3628 1.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008305 > ALDRICH > 180777 > - > - > - > - > 16356839 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 11 1 0 0 0 11 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 10 2 0 0 0 10 7 1 0 0 0 7 9 2 0 0 0 9 4 1 0 0 0 8 9 1 0 0 0 6 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004023 > ALDRICH > A43405 > - > - > - > - > 16356839 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.3061 -6.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -7.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -6.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -6.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -5.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -4.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -7.8072 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0119 -8.5276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -8.2308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -7.0868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 -7.8031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1765 -8.2234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 -8.5211 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 -7.0826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 9 2 CF3 G 13 4 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 9 10 11 12 M SBL 1 1 2 M SDI 1 4 4.7100 -7.4800 4.9200 -7.8300 M SMT 1 CF3 M SBV 1 2 0.7200 0.4300 M SAL 2 4 13 14 15 16 M SBL 2 1 3 M SDI 2 4 7.1000 -7.8300 7.3100 -7.4800 M SMT 2 CF3 M SBV 2 3 -0.7200 0.4300 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009909 > ALDRICH > 263389 > - > - > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093676 > ALDRICH > 514918 > - > - > - > - > 16356839 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008249 > ALDRICH > N31001 > FLUKA > 74400 > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 2 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 ^OCH3 M SBV 2 11 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052393 > ALDRICH > 432725 > - > - > - > - > 16356839 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 2 8 1 0 5 9 1 0 10 8 1 0 11 10 1 0 12 9 1 0 13 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015144 > ALDRICH > 524220 > - > - > - > - > 16356839 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.2908 -2.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -2.9031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8496 -3.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5880 -3.2156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5880 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5880 -2.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191755 > ALDRICH > 418803 > - > - > - > - > 16356839 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5011 1.2315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 1.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -0.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 4 9 1 0 0 0 1 2 1 0 0 0 10 11 1 0 0 0 8 10 1 0 0 0 12 13 1 0 0 0 5 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -5.3381 3.5692 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 13 M SMT 2 OCH3 M SBV 2 13 -3.9143 2.7412 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060614 > ALDRICH > 357677 > - > - > - > - > 16356839 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 3.4402 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -3.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -2.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 -3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 -3.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -2.5403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9616 -1.9528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 1 2 2 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001740 > ALDRICH > 247820 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008144 > ALDRICH > 180076 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.5446 2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 1.0285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 -2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008224 > ALDRICH > P32406 > FLUKA > 79010 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 5 9 1 0 1 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015476 > ALDRICH > 458880 > - > - > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 4.9587 -6.2093 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3588 -6.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -6.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 -5.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 -5.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1159 -5.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7075 -5.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -6.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -6.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 -7.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 -7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 3 2 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051919 > ALDRICH > 568724 > - > - > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 1 9 1 0 9 10 1 0 3 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052813 > ALDRICH > 339806 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008111 > ALDRICH > 191388 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3628 1.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035789 > ALDRICH > 409928 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.7027 -1.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 -1.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -3.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -3.9756 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1317 -4.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5557 -4.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -0.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052700 > ALDRICH > 570621 > - > - > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.5131 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -4.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5131 -2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 -3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 -2.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -1.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -4.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -5.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 -4.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9616 -3.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 4 6 2 0 0 0 0 2 9 1 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 11 12 1 0 0 0 0 G 9 2 OCH3 G 11 1 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 9 10 M SBL 1 1 6 M SDI 1 4 4.5900 -4.6600 5.0000 -4.6600 M SMT 1 OCH3 M SBV 1 6 0.0000 0.8300 M SAL 2 2 11 12 M SBL 2 1 7 M SDI 2 4 5.8800 -4.1600 6.0900 -3.8100 M SMT 2 OCH3 M SBV 2 7 -0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008116 > ALDRICH > V1309 > FLUKA > 94880 > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.4982 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 7 9 1 0 10 8 1 0 11 10 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134312 > ALDRICH > 366218 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 7 8 1 0 2 9 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009803 > ALDRICH > 237337 > - > - > - > - > 16356839 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 5.9521 -5.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 -6.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 -7.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -6.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -5.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 -5.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 -6.9077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2415 -6.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 -7.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003799 > ALDRICH > A59506 > FLUKA > 08230 > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.4373 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 2 10 1 0 1 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013530 > ALDRICH > 565377 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2669 -3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -3.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 -3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -3.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -3.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -4.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -3.0496 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3020 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -3.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009042 > ALDRICH > 468649 > FLUKA > 31970 > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2669 -3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -3.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 -3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -3.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -3.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -4.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -3.0496 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3020 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -3.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009042 > ALDRICH > 185868 > FLUKA > 31970 > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0115 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 1.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 3 5 1 0 4 6 2 0 6 7 1 0 2 8 1 0 2 9 1 0 7 10 1 0 5 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008316 > ALDRICH > 41690 > FLUKA > 41700 > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003831 > ALDRICH > 161977 > FLUKA > 29450 > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 6 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011530 > ALDRICH > 300799 > - > - > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 4.4849 -3.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 -3.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4288 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 -3.4917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4680 -3.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9877 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 -4.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 -2.8937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4662 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00467771 > ALDRICH > 443301 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.7669 -1.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -4.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -3.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -4.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -4.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -5.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -6.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 9 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008192 > ALDRICH > 187305 > FLUKA > 65165 > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 3 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052392 > ALDRICH > 189855 > - > - > - > - > 16356839 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082598 > ALDRICH > 162108 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2669 -2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 -3.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -2.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -3.4069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2353 -3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 -3.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -2.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00130023 > ALDRICH > 362220 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007720 > ALDRICH > 268887 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0680 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026347 > ALDRICH > 124478 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0017 -3.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -3.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -3.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 -2.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 -2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 -3.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -2.9037 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0804 -3.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00177940 > ALDRICH > 523801 > - > - > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.1573 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -3.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8338 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3534 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009499 > ALDRICH > 239429 > - > - > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 1 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 ^OCH3 M SBV 2 11 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052811 > ALDRICH > 540315 > - > - > - > - > 16356839 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 6.2373 -6.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 -6.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -7.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -6.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -6.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -5.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -7.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -5.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -7.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003803 > ALDRICH > 130877 > - > - > - > - > 16356839 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.4787 -3.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -3.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 -3.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 -3.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 -3.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9986 -2.7766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 -3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0378 -2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5574 -3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 -2.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 5 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093926 > ALDRICH > 534706 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0115 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 1.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 3 5 1 0 4 6 2 0 6 7 1 0 2 8 1 0 2 9 1 0 7 10 1 0 5 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008316 > ALDRICH > D189006 > FLUKA > 41700 > - > - > 16356839 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 1 9 1 0 3 10 1 0 10 11 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074880 > ALDRICH > 329150 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007924 > ALDRICH > 237345 > - > - > - > - > 16356839 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009430 > ALDRICH > 308129 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0975 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -0.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038169 > ALDRICH > 448680 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.1217 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 2.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008195 > ALDRICH > 132020 > - > - > - > - > 16356839 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.1573 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -3.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8338 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3534 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009499 > ALDRICH > 338699 > - > - > - > - > 16356839 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -8.8128 9.8381 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 ^OCH3 M SBV 2 11 -9.1688 10.0437 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 13 14 M SBL 3 1 13 M SMT 3 ^OCH3 M SBV 3 13 -8.8128 10.6602 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017150 > ALDRICH > 338931 > - > - > - > - > 16356839 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009031 > ALDRICH > 126993 > - > - > - > - > 16356839 $$$$