11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.2361 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 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 2 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00071533 > ALDRICH > G11950 > FLUKA > 51020 > - > - > 16262166 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005725 > FLUKA > 56700 > - > - > - > - > 16262166 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0215 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 0.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 1.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 -0.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 0.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 2 5 1 0 2 6 1 0 4 7 1 0 8 9 1 0 1 9 1 0 3 10 2 0 7 11 2 0 8 12 2 0 4 13 1 0 9 14 1 0 6 8 1 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005713 > FLUKA > 40407 > SIGMA > D8663 > - > - > 16262166 $$$$ 47 52 0 0 1 0 0 0 0 0 1 V2000 4.7399 -7.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -7.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -7.4324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3421 -7.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -6.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -8.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -6.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -5.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -4.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -5.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -6.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -6.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -6.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -7.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -8.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -8.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -8.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -9.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -9.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -9.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -8.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -10.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 -7.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -6.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -11.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -7.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0208 -7.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2776 -6.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -5.9083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9433 -6.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8413 -3.8753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8413 -4.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -5.1122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -4.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -3.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -4.9536 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1463 -4.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -3.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 -7.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1285 -2.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -5.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -5.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.6875 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2607 -3.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9768 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 21 2 0 0 0 0 21 6 1 0 0 0 0 19 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 26 1 0 0 0 0 3 6 1 0 0 0 0 5 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 5 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 35 39 1 0 0 0 0 29 37 1 1 0 0 0 13 14 2 0 0 0 0 27 40 1 6 0 0 0 26 1 1 1 0 0 0 14 15 1 0 0 0 0 36 41 2 0 0 0 0 15 16 2 0 0 0 0 32 42 1 0 0 0 0 16 4 1 0 0 0 0 42 43 1 0 0 0 0 6 17 2 0 0 0 0 43 44 1 0 0 0 0 17 18 1 0 0 0 0 44 45 1 0 0 0 0 18 19 2 0 0 0 0 43 46 2 0 0 0 0 19 20 1 0 0 0 0 44 47 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010059 > FLUKA > 58692 > - > - > - > - > 16262166 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.0022 0.1896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.0489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -0.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 0.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -1.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 1.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 1.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 6 10 2 0 2 11 2 0 2 3 1 0 1 12 1 0 3 13 1 0 9 14 1 0 15 14 1 0 16 15 1 0 17 16 1 0 15 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005759 > FLUKA > 37910 > - > - > - > - > 16262166 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0246 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 4 8 2 0 5 9 1 0 6 10 2 0 2 11 1 0 11 12 1 0 12 13 1 0 13 1 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009740 > ALDRICH > 245097 > FLUKA > 40406 > - > - > 16262166 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4019 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -0.6679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 0.6668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 1.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 6 10 2 0 2 11 2 0 8 12 2 0 3 13 1 0 9 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042988 > FLUKA > 40409 > - > - > - > - > 16262166 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.4357 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 5 8 1 0 6 9 2 0 2 10 1 0 10 11 2 0 11 12 1 0 12 1 1 0 12 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005727 > FLUKA > 41761 > - > - > - > - > 16262166 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 -1.3489 0.4130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -0.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -0.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 0.6679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00079221 > ALDRICH > P55805 > FLUKA > 82580 > SIGMA > P1655 > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 2 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010531 > FLUKA > 08592 > - > - > - > - > 16262166 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.4225 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -0.7648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 -0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 0.4470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -0.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -0.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 1.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 1.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 1 6 1 0 2 7 1 0 2 8 1 0 6 9 2 0 4 10 2 0 7 11 2 0 3 12 1 0 8 13 1 0 8 9 1 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022830 > FLUKA > 88304 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.2792 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -1.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 7 9 2 0 0 0 0 2 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00233553 > FLUKA > 88800 > - > - > - > - > 16262166 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075825 > ALDRICH > 511617 > FLUKA > 26258 > - > - > 16262166 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075825 > ALDRICH > 161179 > FLUKA > 26258 > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.4069 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -1.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -0.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 0.2236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 1.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 4 6 1 0 2 5 1 0 3 6 1 0 1 7 1 0 2 8 1 0 7 9 2 0 5 10 2 0 6 11 2 0 8 9 1 0 4 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00078453 > FLUKA > 95490 > - > - > - > - > 16262166 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 3.9500 -3.0792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4667 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -7.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -7.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -5.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -7.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -7.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -6.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -6.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -4.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -4.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 8 2 0 0 0 0 17 9 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 1 2 0 0 0 0 21 1 2 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 8 1 0 0 0 0 25 9 1 0 0 0 0 4 14 2 0 0 0 0 12 18 2 0 0 0 0 5 15 2 0 0 0 0 13 19 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00213655 > FLUKA > 01880 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 2.7127 -2.9562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 -3.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 -3.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 -3.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 -2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 -2.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 -3.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 -2.7708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2323 -2.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00127790 > ALDRICH > 666548 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.0168 -3.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -3.9396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 -3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 -3.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9794 -3.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -2.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -3.9385 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02183557 > ALDRICH > 680060 > - > - > - > - > 16262166 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 3 8 1 0 0 0 2 9 2 0 0 0 1 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 5 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042773 > FLUKA > 92461 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.4284 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.8881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 0.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 0.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 -0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 1.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -0.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 1 4 2 0 2 5 1 0 4 6 1 0 4 7 1 0 1 8 1 0 8 9 1 0 6 10 2 0 5 11 1 0 7 9 2 0 3 5 2 0 8 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037988 > FLUKA > 67074 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.2792 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -1.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 7 9 2 0 0 0 0 2 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01321309 > ALDRICH > 475254 > - > - > - > - > 16262166 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 7.0427 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0427 -3.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 -4.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -3.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -3.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6134 -4.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6134 -3.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 -2.4063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 6 10 1 0 0 0 0 11 10 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 17 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 12 1 0 0 0 0 11 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005572 > ALDRICH > 852430 > FLUKA > 13151 > - > - > 16262166 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 1.1458 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 7 5 1 0 0 0 0 6 9 2 0 0 0 0 17 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00213666 > ALDRICH > 387606 > - > - > - > - > 16262166 $$$$ 43 46 0 0 1 0 0 0 0 0 1 V2000 6.7292 -8.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -8.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -8.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 -5.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3676 -5.9375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7045 -6.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -7.2064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7855 -7.2096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0393 -6.4246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8236 -6.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -7.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 -7.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -7.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 -4.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -5.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -4.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -4.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -5.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 -5.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.8718 -6.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2087 -6.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4063 -7.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2897 -7.5471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5435 -6.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3278 -6.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7755 -8.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7833 -8.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -7.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 -5.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 -4.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3542 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -4.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 -3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 -3.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 -5.5083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 16 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 17 15 1 0 0 0 0 21 19 1 0 0 0 0 9 5 1 0 0 0 0 9 10 1 6 0 0 0 8 11 1 6 0 0 0 7 12 1 1 0 0 0 12 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 25 1 0 0 0 0 29 30 1 6 0 0 0 28 31 1 6 0 0 0 27 32 1 1 0 0 0 32 33 1 0 0 0 0 5 4 1 1 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 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 14 1 0 0 0 0 17 18 2 0 0 0 0 18 4 1 0 0 0 0 34 24 1 0 0 0 0 35 34 2 0 0 0 0 36 34 1 0 0 0 0 37 38 2 0 0 0 0 38 24 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 41 36 2 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 37 35 1 0 0 0 0 41 39 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149351 > ALDRICH > 861863 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.2792 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -1.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 6 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093927 > ALDRICH > 535125 > - > - > - > - > 16262166 $$$$ 32 32 0 0 0 0 0 0 0 0 1 V2000 2.1542 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -6.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -6.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -6.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -5.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -5.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -5.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -5.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -7.9292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.4417 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -7.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -7.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -8.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -8.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -4.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -4.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -6.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -6.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -5.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -5.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -7.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -8.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -8.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 16 3 2 0 0 0 0 17 4 2 0 0 0 0 18 7 1 0 0 0 0 19 8 1 0 0 0 0 20 15 2 0 0 0 0 21 15 2 0 0 0 0 22 15 1 0 0 0 0 23 15 1 0 0 0 0 24 16 1 0 0 0 0 25 17 1 0 0 0 0 26 18 1 0 0 0 0 27 19 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 31 30 1 0 0 0 0 32 30 1 0 0 0 0 13 11 2 0 0 0 0 16 9 1 0 0 0 0 14 12 2 0 0 0 0 17 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150148 > ALDRICH > 530662 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.2792 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -1.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.2333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 7 9 2 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01632749 > ALDRICH > 535087 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.3136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.7663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.5685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 7 10 1 0 6 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047232 > ALDRICH > 547328 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.9612 0.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 -0.9181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -0.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 0.5743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 3 2 0 1 4 1 0 4 5 1 0 1 6 1 0 3 7 1 0 2 8 1 0 8 9 2 0 4 10 2 0 6 11 2 0 3 5 1 0 7 9 1 0 7 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042774 > FLUKA > 69725 > SIGMA > P024 > - > - > 16262166 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.5447 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 -3.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -4.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -4.2216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2432 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -2.8868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.9042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -3.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 G 11 0 • H2O M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 11 M SMT 1 • H2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03854445 > ALDRICH > 852678 > - > - > - > - > 16262166 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 5.2752 -2.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -3.2000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3144 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3144 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 -3.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2377 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 -2.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -1.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 -4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 -3.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02167626 > ALDRICH > 691941 > - > - > - > - > 16262166 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.8225 0.1289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -1.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 0.3838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 1.3635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -1.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 2 11 1 0 12 7 1 0 13 12 1 0 14 13 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01321350 > ALDRICH > 478563 > - > - > - > - > 16262166 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.5679 0.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 -0.6198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 0.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -0.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -1.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 0.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 2 0 2 11 1 0 7 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00142116 > ALDRICH > 377899 > - > - > - > - > 16262166 $$$$ 38 38 0 0 1 0 0 0 0 0 1 V2000 10.1125 -6.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -8.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1125 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -6.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -8.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -5.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -5.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6917 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -3.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -6.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -6.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8250 -8.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -5.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -3.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -5.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -4.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 -4.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -4.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -4.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 3 2 0 0 0 0 8 13 1 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 1 0 0 0 13 23 1 0 0 0 0 14 7 1 0 0 0 0 15 28 1 0 0 0 0 16 8 2 0 0 0 0 17 11 2 0 0 0 0 18 26 1 0 0 0 0 19 15 2 0 0 0 0 20 14 2 0 0 0 0 21 6 1 0 0 0 0 22 12 1 0 0 0 0 23 32 2 0 0 0 0 24 31 1 0 0 0 0 25 5 1 0 0 0 0 26 14 1 0 0 0 0 27 18 1 0 0 0 0 28 22 1 0 0 0 0 29 11 1 0 0 0 0 30 15 1 0 0 0 0 31 27 2 0 0 0 0 32 27 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 33 1 0 0 0 0 38 34 1 0 0 0 0 2 4 1 0 0 0 0 9 20 1 0 0 0 0 13 24 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150769 > ALDRICH > 235873 > - > - > - > - > 16262166 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022648 > ALDRICH > 104981 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.3167 -6.0167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0292 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -7.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -5.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -7.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -5.6042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0292 -4.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 6 2 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427195 > ALDRICH > 557889 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.9932 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 2 10 1 0 6 11 1 0 11 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06411345 > ALDRICH > 644595 > - > - > - > - > 16262166 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 5.1398 -2.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -3.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1790 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7496 -3.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7496 -2.1146 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6594 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -1.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -3.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7180 -4.0000 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 9 18 1 0 0 0 0 M CHG 2 3 1 19 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10567019 > ALDRICH > 691933 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.9908 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -0.6679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 0.6668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 6 10 2 0 2 11 2 0 3 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005580 > ALDRICH > M2509 > FLUKA > 69722 > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -2.1946 0.1333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.1946 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -0.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 -0.7656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042766 > FLUKA > 67070 > - > - > - > - > 16262166 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.9542 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -7.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -5.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -7.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -7.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -6.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -6.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 6 2 0 0 0 0 11 5 2 0 0 0 0 13 12 1 0 0 0 0 8 9 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00213670 > FLUKA > 51030 > - > - > - > - > 16262166 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 4.7559 -3.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -3.9396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -3.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 -3.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 -3.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -2.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01686865 > ALDRICH > 699489 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.8681 -1.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 0.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -0.2007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -1.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 5 9 1 0 6 10 1 0 11 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075820 > FLUKA > 65700 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 2 10 2 0 6 11 2 0 8 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005712 > FLUKA > 51449 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.4284 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -1.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 0.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -1.0470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 1.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -1.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 4 1 2 0 2 5 1 0 4 6 1 0 4 7 1 0 1 8 1 0 8 9 2 0 6 10 2 0 5 11 1 0 7 9 1 0 3 5 2 0 7 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038003 > FLUKA > 67073 > - > - > - > - > 16262166 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0100 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.0114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -1.2147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 -1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -0.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 6 1 0 1 4 1 0 2 5 1 0 4 6 1 0 1 7 1 0 7 8 1 0 2 9 1 0 6 10 2 0 5 11 2 0 8 12 2 0 3 13 1 0 8 9 1 0 3 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042987 > FLUKA > 67076 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.9569 -0.0073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -1.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -1.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 0.2649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 -1.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 1.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 3 2 0 1 4 1 0 4 5 1 0 1 6 1 0 3 7 1 0 2 8 1 0 8 9 2 0 4 10 2 0 6 11 2 0 1 12 1 0 3 5 1 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005561 > FLUKA > 69720 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.9908 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -0.6679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 0.6668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 1.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 6 10 2 0 2 11 2 0 3 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005580 > ALDRICH > 222526 > FLUKA > 69722 > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.4439 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 -1.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -1.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 0.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 1.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -1.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 5 7 1 0 1 6 1 0 4 7 1 0 2 8 1 0 6 9 2 0 3 10 2 0 7 11 2 0 8 12 1 0 8 9 1 0 3 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037979 > FLUKA > 69723 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4045 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 6 10 2 0 0 0 2 11 2 0 0 0 8 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042765 > FLUKA > 69724 > - > - > - > - > 16262166 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0200 -0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -0.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 0.3051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 -0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -0.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 0.5457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -0.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 4 5 1 0 3 5 1 0 2 6 1 0 1 7 1 0 2 8 1 0 7 9 1 0 5 10 2 0 6 11 2 0 9 12 2 0 4 13 1 0 8 9 1 0 4 6 1 0 7 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042769 > FLUKA > 40408 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -1.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -1.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 -0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 0.2612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 1.2390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -1.2390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 4 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077725 > ALDRICH > D73103 > FLUKA > 36390 > - > - > 16262166 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.4097 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -0.8109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 0.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 0.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -0.6274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -0.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 1.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 6 1 0 4 5 1 0 1 6 1 0 1 7 1 0 2 8 1 0 7 9 2 0 5 10 2 0 6 11 2 0 8 12 1 0 8 9 1 0 3 5 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042777 > FLUKA > 41763 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.6300 -6.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -7.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -7.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3284 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 -6.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -5.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 -4.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 6 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SDI 1 4 5.5400 -5.4400 5.1300 -5.4400 M SMT 1 CN M SBV 1 10 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005569 > ALDRICH > 852503 > SIGMA > C5392 > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075252 > ALDRICH > 342300 > - > - > - > - > 16262166 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.4240 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 0.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 0.6360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -0.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -0.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -1.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 6 1 0 4 5 1 0 1 6 1 0 1 7 1 0 2 8 1 0 7 9 2 0 5 10 2 0 6 11 2 0 4 12 1 0 8 13 1 0 8 9 1 0 3 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042775 > FLUKA > 41762 > - > - > - > - > 16262166 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 7.7708 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -6.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -7.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -6.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -5.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 7 2 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 9 6 1 0 0 0 0 11 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075782 > FLUKA > 01840 > - > - > - > - > 16262166 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -2.2293 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 2 0 8 11 1 0 1 12 1 0 3 13 1 0 11 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 11 1 0 2 19 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005582 > ALDRICH > 227161 > - > - > - > - > 16262166 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.1319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 2 10 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -5.1220 4.5622 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00133009 > ALDRICH > 363057 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075252 > ALDRICH > 109789 > - > - > - > - > 16262166 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.5541 0.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -1.1974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -1.0372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 0.2865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 1.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -1.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 0.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 2.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 2 0 5 6 1 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 6 10 2 0 2 11 2 0 1 12 1 0 3 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022832 > FLUKA > 88310 > - > - > - > - > 16262166 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.0703 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -1.0471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -1.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 1.2190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 1 4 1 0 1 5 1 0 3 6 1 0 5 7 1 0 4 8 2 0 8 9 1 0 4 10 1 0 2 7 2 0 6 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005575 > FLUKA > 63810 > - > - > - > - > 16262166 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4045 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 6 11 2 0 1 12 1 0 2 13 2 0 3 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005581 > ALDRICH > C71807 > - > - > - > - > 16262166 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7667 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -2.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -2.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -1.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 2.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 12 2 0 0 0 0 11 4 1 0 0 0 0 12 13 1 0 0 0 0 13 11 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 7 2 2 0 0 0 0 9 6 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00213654 > SIGMA > Z2753 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9908 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -1.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -1.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 0.2557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 1.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -1.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 6 10 1 0 2 11 1 0 2 3 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022644 > ALDRICH > 852627 > - > - > - > - > 16262166 $$$$ 28 26 0 0 0 0 0 0 0 0 1 V2000 1.1125 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -6.1417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2833 -4.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -5.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -4.6542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3167 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -3.6792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0250 -6.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -4.9792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4375 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -5.0875 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.6000 -3.7125 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.9667 -5.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 11 10 1 0 0 0 0 12 6 1 0 0 0 0 13 5 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 11 2 0 0 0 0 17 3 1 0 0 0 0 18 14 1 0 0 0 0 19 8 1 0 0 0 0 20 10 2 0 0 0 0 24 14 2 0 0 0 0 25 20 1 0 0 0 0 26 25 2 0 0 0 0 27 23 1 0 0 0 0 28 23 1 0 0 0 0 8 9 1 0 0 0 0 4 6 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 4 12 -1 15 -1 21 1 22 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216754 > FLUKA > 88306 > - > - > - > - > 16262166 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.7543 -3.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -3.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -3.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -2.1396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -2.2834 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09263258 > ALDRICH > 699497 > - > - > - > - > 16262166 $$$$