14 15 0 0 0 0 0 0 0 0 1 V2000 0.8407 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -1.4221 0.0000 F 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 6 2 1 0 7 4 1 0 8 7 1 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 11 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798098 > ALDRICH > 644641 > - > - > - > - > 16274398 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.2785 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -0.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 0.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 1.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 6 1 0 3 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05668325 > ALDRICH > 644803 > - > - > - > - > 16274398 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.7697 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 -0.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 0.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 1.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 4 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 10 11 1 0 11 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798100 > ALDRICH > 644838 > - > - > - > - > 16274398 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.9210 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -1.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -0.7663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 0.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 1.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 1 7 1 0 8 2 1 0 9 8 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051657 > ALDRICH > 652873 > - > - > - > - > 16274398 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.9210 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -1.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -0.7663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 0.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 1.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 1 7 1 0 8 2 1 0 9 8 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051657 > ALDRICH > 637653 > - > - > - > - > 16274398 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 7.3157 -7.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6483 -6.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9831 -6.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 -7.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4427 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1571 -5.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4427 -4.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 -7.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 -8.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -7.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -7.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 -6.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -8.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -7.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 6 1 0 0 0 0 12 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798096 > ALDRICH > 644617 > - > - > - > - > 16274398 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.0752 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -0.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -0.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -1.8332 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 0.8070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 0.3959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 6 2 0 0 0 9 12 1 0 0 0 13 1 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 NHNH2 M SBV 1 16 -5.5702 3.6171 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798097 > ALDRICH > 644625 > - > - > - > - > 16274398 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.3403 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 -1.5776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 -1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -1.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 1.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 1.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01569450 > ALDRICH > 644943 > - > - > - > - > 16274398 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.0684 -8.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -8.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 -7.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 -7.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 -8.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -8.4259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 -6.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 -6.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 -5.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 -5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 -5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 -5.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 -4.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1833 -4.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03407397 > ALDRICH > 644951 > - > - > - > - > 16274398 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3403 -1.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 -1.2216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -1.6341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00464114 > ALDRICH > 644978 > - > - > - > - > 16274398 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.2298 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -0.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 4 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01318162 > ALDRICH > 644676 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.2032 -7.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 -6.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 -5.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -5.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 -6.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -7.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -6.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -7.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -7.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -7.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 -5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 -4.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3910 -5.6231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06199333 > ALDRICH > 645079 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.2532 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -0.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -0.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -1.8332 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 6 3 1 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 2 0 9 12 1 0 13 1 1 0 14 13 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06245167 > ALDRICH > 645001 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.8407 -0.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -0.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -1.8332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 4 1 0 8 7 1 0 7 9 2 0 6 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 12 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798099 > ALDRICH > 644668 > - > - > - > - > 16274398 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.5400 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -0.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -0.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 1.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 9 3 1 0 0 0 10 9 1 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06738923 > ALDRICH > 644730 > - > - > - > - > 16274398 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.2298 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -0.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 4 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06797459 > ALDRICH > 644684 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.9364 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -1.9291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 3 12 1 0 12 13 1 0 12 14 2 0 9 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06010034 > ALDRICH > 644994 > - > - > - > - > 16274398 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.3969 -1.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -1.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 -1.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -1.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03422293 > ALDRICH > 656275 > - > - > - > - > 16274398 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 6.8094 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 -3.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 -3.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9948 -3.1206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1608 -2.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -3.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 -3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -3.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -4.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 -4.2493 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 7 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08447047 > ALDRICH > 676276 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.9364 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 3 12 1 0 12 13 1 0 12 14 2 0 9 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04969583 > ALDRICH > 644986 > - > - > - > - > 16274398 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.3143 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -0.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 2 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 8 6 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 3 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00085080 > ALDRICH > 681024 > - > - > - > - > 16274398 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005852 > ALDRICH > 12255 > - > - > - > - > 16274398 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.1625 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 10 2 0 0 0 0 15 14 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 17 2 0 0 0 0 20 15 2 0 0 0 0 6 3 1 0 0 0 0 20 18 1 0 0 0 0 19 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00239409 > FLUKA > 13050 > - > - > - > - > 16274398 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.8656 -2.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 -2.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6802 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 -3.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -3.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8171 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -4.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 -4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -3.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020810 > ALDRICH > 686131 > - > - > - > - > 16274398 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1018 0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -0.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 1.2644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 3 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00055620 > ALDRICH > 666580 > - > - > - > - > 16274398 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.5198 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -4.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -3.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 -2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 -3.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 -2.0823 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 2 7 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08446384 > ALDRICH > 697028 > - > - > - > - > 16274398 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.5387 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 -0.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -0.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -1.8332 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 6 2 0 0 0 9 12 1 0 0 0 13 1 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08276790 > ALDRICH > 657980 > - > - > - > - > 16274398 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.5804 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 3 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798102 > ALDRICH > 645060 > - > - > - > - > 16274398 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.5387 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 -0.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -0.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -1.8332 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 6 2 0 0 0 9 12 1 0 0 0 13 1 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08276789 > ALDRICH > 657972 > - > - > - > - > 16274398 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7132 -0.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -0.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -0.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 1.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 1 0 6 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06798130 > ALDRICH > 644862 > - > - > - > - > 16274398 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1089 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 -1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -0.5619 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 0.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 3 6 1 0 6 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD07357431 > ALDRICH > 644765 > - > - > - > - > 16274398 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 7.1031 -8.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 -7.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5156 -7.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 -7.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 -7.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -8.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -7.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -8.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -9.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -9.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -9.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9281 -6.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7531 -6.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5171 -5.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -9.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -9.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02130994 > ALDRICH > 645028 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.9364 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 3 12 1 0 12 13 1 0 12 14 2 0 9 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06199344 > ALDRICH > 645044 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.9364 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -1.9291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 3 12 1 0 12 13 1 0 12 14 2 0 9 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06199345 > ALDRICH > 645036 > - > - > - > - > 16274398 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.5804 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 1.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 3 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00464221 > ALDRICH > 645087 > - > - > - > - > 16274398 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.9714 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 -1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 -1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 0.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 -0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 3 6 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 7 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014094 > ALDRICH > 656283 > - > - > - > - > 16274398 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3771 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 0.9920 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 -0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 7 6 1 0 3 8 1 0 5 9 1 0 6 4 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003154 > ALDRICH > 247316 > - > - > - > - > 16274398 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.0990 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 3 6 1 0 2 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00144468 > SIGMA > H3275 > - > - > - > - > 16274398 $$$$ 13 14 0 0 0 1 V2000 -0.1828 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0.9966 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1828 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3586 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0.9966 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 2.1793 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3586 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -2.0414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5414 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 3.3517 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 3.3517 0.6828 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5379 -1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7207 0.6759 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00218660 > ALDRICH > 465437 > - > - > - > - > 16274398 $$$$ 12 13 0 0 0 1 V2000 0.6828 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4897 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0.6828 2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 1.8621 0.0552 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4897 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6621 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 3.0310 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 3.0310 0.7379 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6621 -1.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0.6897 -1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8379 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8379 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 9 12 1 0 0 0 7 8 2 0 0 0 11 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00218653 > ALDRICH > 465429 > - > - > - > - > 16274398 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.7874 -5.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -6.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 -7.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8943 -6.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 -6.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0786 -5.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 -5.1956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7069 -5.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -4.6148 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 G 8 1 NO2 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 4 M SMT 1 NO2 M SBV 1 4 0.5100 -0.6600 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051656 > ALDRICH > 338249 > - > - > - > - > 16274398 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.2431 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -0.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -0.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 3 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00046081 > ALDRICH > 280240 > - > - > - > - > 16274398 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.4851 0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -0.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 1.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -1.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -0.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00062870 > ALDRICH > 338605 > - > - > - > - > 16274398 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8675 -0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -0.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.9150 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 1 0 3 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068187 > ALDRICH > 544299 > - > - > - > - > 16274398 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.1345 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 -0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -0.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 2 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003156 > ALDRICH > D167509 > FLUKA > 79705 > - > - > 16274398 $$$$ 13 14 0 0 0 1 V2000 -0.1793 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0.9966 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1793 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3586 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0.9966 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 2.1793 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3586 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -2.0414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5379 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 3.3517 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 3.3517 0.6828 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5345 -1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7172 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00218657 > ALDRICH > 465453 > - > - > - > - > 16274398 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.2863 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -0.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -0.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -1.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 0.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 1 3 2 0 3 4 1 0 1 5 1 0 3 6 1 0 5 7 1 0 2 4 1 0 9 13 1 0 8 10 1 0 8 11 1 0 10 12 1 0 11 13 1 0 9 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042999 > FLUKA > 67739 > - > - > - > - > 16274398 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.2716 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -0.7247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 -0.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -0.3122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -0.0873 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00055180 > SIGMA > T101 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.3208 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -6.0583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8000 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -5.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -5.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -5.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5917 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -6.5542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1875 -6.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -6.1125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -6.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 7 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 11 1 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 8 5 2 0 0 0 0 6 10 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01321042 > SIGMA > E152 > - > - > - > - > 16274398 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.4758 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -0.4856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -0.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 0.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -0.5149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -0.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 1 5 1 0 3 6 1 0 1 8 1 0 7 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 NH2CH2 M SBV 1 7 -4.7240 2.9502 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00057894 > FLUKA > 70015 > - > - > - > - > 16274398 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.3902 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -0.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 -0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 0.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 3 6 1 0 1 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003155 > ALDRICH > 232270 > - > - > - > - > 16274398 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.7261 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.1001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 1.5499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -1.5484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08447045 > ALDRICH > 676268 > - > - > - > - > 16274398 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 -0.4242 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -0.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003149 > ALDRICH > 151637 > FLUKA > 59948 > - > - > 16274398 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3759 -1.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -1.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 -1.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003158 > ALDRICH > P26783 > - > - > - > - > 16274398 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.1089 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 -0.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 0.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -0.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 3 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00156151 > ALDRICH > 636258 > - > - > - > - > 16274398 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.4296 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -1.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 -0.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -1.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 -2.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 1 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 8 1 0 6 13 1 0 6 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01936010 > ALDRICH > 633690 > - > - > - > - > 16274398 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.4823 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -0.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 1.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 1.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 2 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05865189 > ALDRICH > 633682 > - > - > - > - > 16274398 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.2773 -0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -0.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 0.9685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 3 7 1 0 5 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02681972 > ALDRICH > 575069 > - > - > - > - > 16274398 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.1080 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.8262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.3352 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 2 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 11 1 0 0 0 1 16 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014573 > ALDRICH > 642657 > - > - > - > - > 16274398 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.9029 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -0.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 0.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 2 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00955655 > ALDRICH > 633771 > - > - > - > - > 16274398 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 2 0 4 7 2 0 7 8 1 0 8 9 1 0 9 5 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005806 > ALDRICH > 144517 > - > - > - > - > 16274398 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.2768 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -0.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003151 > ALDRICH > 304271 > - > - > - > - > 16274398 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.1238 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.2256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.2242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -1.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067868 > ALDRICH > 636231 > - > - > - > - > 16274398 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0542 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 0.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 0.3958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 2 0 0 0 0 10 2 2 0 0 0 0 11 10 1 0 0 0 0 12 6 1 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 11 5 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799504 > ALDRICH > 465488 > - > - > - > - > 16274398 $$$$ 13 14 0 0 0 1 V2000 0.1310 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2483 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 1.1448 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0.4931 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7103 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4000 -0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 2.5069 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0.8034 2.3586 0.0000 O 0 0 0 0 0 0 0 0 0 1.8690 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1586 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5724 0.3103 0.0000 N 0 0 0 0 0 0 0 0 0 2.8862 -0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 2.2483 -3.2034 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799493 > ALDRICH > 465496 > - > - > - > - > 16274398 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 6.5917 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 -6.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -7.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -7.0708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4042 -4.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -5.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -7.1792 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.0000 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -6.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 -6.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 11 5 1 0 0 0 0 13 9 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 16 12 1 0 0 0 0 3 4 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00167260 > ALDRICH > 383643 > - > - > - > - > 16274398 $$$$ 13 14 0 0 0 1 V2000 0.2000 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 1.4379 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0.1931 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0448 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 2.7517 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 1.6034 -1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0448 2.3379 0.0000 C 0 0 0 0 0 0 0 0 0 1.4310 2.3379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2759 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 3.7069 -0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 2.9966 -2.2448 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2759 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5241 -0.5345 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03070563 > ALDRICH > 543683 > - > - > - > - > 16274398 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4521 0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 0.8405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -1.6302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 4 8 1 0 3 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 5 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799518 > ALDRICH > 465461 > - > - > - > - > 16274398 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 -0.8391 -0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 -0.5307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -1.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 3 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038814 > ALDRICH > 424218 > - > - > - > - > 16274398 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.6958 -0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 1 2 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 2 4 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01863539 > ALDRICH > 489689 > - > - > - > - > 16274398 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.4822 -1.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -1.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 0.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -1.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 5 1 0 5 3 2 0 3 4 1 0 4 1 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 3 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003153 > ALDRICH > 134198 > - > - > - > - > 16274398 $$$$