18 20 0 0 0 0 0 0 0 0 1 V2000 -1.1578 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 0.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 1.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -1.1248 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 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 10 8 1 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 2 0 7 18 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023077 > ALDRICH > 404756 > - > - > - > - > 16258518 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.9964 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798110 > ALDRICH > 646938 > - > - > - > - > 16258518 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 6.0276 -2.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 -2.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -3.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 -4.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -3.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 -2.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -3.1601 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9799 -3.1606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023027 > ALDRICH > 528218 > - > - > - > - > 16258518 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.2535 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 3 1 0 9 10 2 0 8 11 1 0 7 12 2 0 11 13 2 0 11 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023054 > ALDRICH > 454842 > - > - > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.0054 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -6.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -6.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -6.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -6.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7013 -5.9292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2194 -5.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -4.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -7.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 -5.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 9 10 2 0 0 0 0 7 11 2 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051728 > ALDRICH > 518662 > - > - > - > - > 16258518 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.8326 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 12 8 1 0 13 12 1 0 14 13 1 0 14 15 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005890 > ALDRICH > P51338 > - > - > - > - > 16258518 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -1.2129 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 -0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 0.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 -0.7785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -1.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 0.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 5 10 1 0 7 11 2 0 9 12 2 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 14 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005892 > ALDRICH > 208728 > - > - > - > - > 16258518 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.1147 -0.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 -1.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 0.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 1.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 -0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 1.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 3 8 2 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 9 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 14 18 2 0 17 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043141 > SIGMA > 358657 > - > - > - > - > 16258518 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.4743 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 4 2 0 2 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 5 14 2 0 1 15 2 0 6 16 1 0 16 17 1 0 17 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012444 > ALDRICH > 323098 > - > - > - > - > 16258518 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.8602 -8.4945 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.4039 -6.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -6.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -5.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -6.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -6.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.7124 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6895 -7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 -7.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -7.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -8.4932 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 0 0 0 0 14 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 M CHG 2 1 1 17 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006923 > ALDRICH > 121843 > FLUKA > 70330 > - > - > 16258518 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 1.9967 -0.0192 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7387 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -0.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 1.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -1.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 0.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 -0.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 -0.6325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7702 -1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 0.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 -1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 6 7 1 0 0 0 0 12 20 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 G 20 12 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 9 M SMT 1 Boc M SBV 1 9 0.3500 0.6100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00800286 > ALDRICH > 46124 > - > - > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.0000 0.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 1 1 0 8 12 2 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043904 > ALDRICH > 381543 > - > - > - > - > 16258518 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.2060 -0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -1.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 8 11 1 0 7 12 1 0 6 13 1 0 3 14 2 0 1 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005883 > ALDRICH > 135550 > - > - > - > - > 16258518 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -3.1354 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 12 8 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 13 17 1 0 17 18 1 0 18 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005901 > ALDRICH > P40204 > - > - > - > - > 16258518 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -3.0994 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 0.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 0.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 1.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -0.2195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -1.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 0 7 11 2 0 9 12 2 0 14 13 1 0 15 14 1 0 13 16 2 0 15 17 1 0 15 18 1 0 15 19 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 20 M SMT 1 Boc M SBV 1 20 -0.5834 0.5834 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005889 > ALDRICH > 149241 > - > - > - > - > 16258518 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7617 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023063 > ALDRICH > 407992 > - > - > - > - > 16258518 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.1117 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 2 0 5 7 2 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023044 > ALDRICH > 416274 > - > - > - > - > 16258518 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.4125 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 2 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005517 > ALDRICH > 325384 > - > - > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0373 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 1.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -1.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 -0.8964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 9 10 2 0 7 11 2 0 12 8 1 0 4 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012081 > ALDRICH > 247715 > - > - > - > - > 16258518 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 5.7500 -6.3042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1625 -5.5917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0542 -6.5792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3000 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -5.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9500 -6.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9667 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -7.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -5.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -6.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 1 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 9 2 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 3 1 0 0 0 0 6 8 1 0 0 0 0 3 5 1 0 0 0 0 6 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00180244 > ALDRICH > 339636 > - > - > - > - > 16258518 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.9779 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 1.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -1.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 9 10 2 0 7 11 2 0 12 8 1 0 13 12 1 0 14 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129356 > ALDRICH > 349658 > - > - > - > - > 16258518 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.7246 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 8 12 1 0 13 12 1 0 14 13 1 0 15 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023097 > ALDRICH > 103063 > - > - > - > - > 16258518 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.3417 0.2458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7542 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 2.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 2.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 5 2 0 0 0 0 8 4 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 6 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 2 3 2 0 0 0 0 16 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427193 > ALDRICH > 557781 > - > - > - > - > 16258518 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.3798 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 1.3798 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 5 8 1 0 3 9 2 0 6 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00102284 > ALDRICH > 595934 > - > - > - > - > 16258518 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 0.9673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 0.9673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 4 6 1 0 3 7 1 0 5 8 2 0 2 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00185696 > ALDRICH > 553603 > - > - > - > - > 16258518 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 5 1 0 0 0 13 14 2 0 0 0 11 15 2 0 0 0 12 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631699 > ALDRICH > 559504 > - > - > - > - > 16258518 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4179 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.3096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 2.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -1.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -2.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -1.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 2 0 3 6 1 0 4 7 2 0 5 8 1 0 6 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 6 1 0 2 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075111 > ALDRICH > 337765 > - > - > - > - > 16258518 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.8816 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 0.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 4 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 2 0 7 11 2 0 12 8 1 0 13 12 1 0 13 14 1 0 14 15 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03695464 > ALDRICH > 630861 > - > - > - > - > 16258518 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.9042 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3917 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 13 1 0 0 0 0 7 6 3 0 0 0 0 8 3 2 0 0 0 0 9 2 2 0 0 0 0 10 1 1 0 0 0 0 11 5 2 0 0 0 0 12 4 2 0 0 0 0 13 15 1 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 16 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671372 > ALDRICH > 543993 > - > - > - > - > 16258518 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.9861 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 0.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 1.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -1.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -1.1323 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6982 -0.3101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -1.5434 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 5 9 1 0 0 0 9 10 2 0 0 0 7 11 2 0 0 0 2 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 13 M SMT 1 ^NO2 M SBV 1 13 -4.8983 2.1451 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005884 > ALDRICH > 253979 > - > - > - > - > 16258518 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3997 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 0.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 -0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -0.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -1.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 0.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 5 1 0 0 0 5 6 2 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 11 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08702657 > ALDRICH > 41314 > - > - > - > - > 16258518 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.9413 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 1.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 -1.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 12 8 1 0 12 13 1 0 13 14 3 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00160830 > ALDRICH > 663034 > - > - > - > - > 16258518 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -3.2779 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 7 11 2 0 0 0 9 12 2 0 0 0 10 13 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08059360 > ALDRICH > 663026 > - > - > - > - > 16258518 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 2.9793 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -3.1563 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5892 -2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -4.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -2.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -2.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7820 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4578 -2.8438 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 7.4578 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0578 -2.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4578 -3.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11044870 > ALDRICH > 699519 > - > - > - > - > 16258518 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.6678 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.2682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 2.2040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 2.2017 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 3 12 2 0 1 13 2 0 4 14 1 0 5 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00223924 > ALDRICH > 556297 > - > - > - > - > 16258518 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 6 1 0 11 14 2 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006920 > ALDRICH > N1658 > - > - > - > - > 16258518 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.9971 1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 0.0744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 0.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 4 1 0 7 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 3 13 2 0 5 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014540 > ALDRICH > 408018 > - > - > - > - > 16258518 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.4095 0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 2 0 5 7 1 0 2 8 2 0 1 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005497 > ALDRICH > 163503 > - > - > - > - > 16258518 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.1832 -0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -1.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 -1.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -1.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 2 0 4 7 2 0 1 8 1 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005496 > ALDRICH > 860581 > - > - > - > - > 16258518 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.1673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 2 0 5 7 2 0 1 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 t-Bu M SBV 1 8 0.0000 0.7820 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191885 > ALDRICH > 386421 > - > - > - > - > 16258518 $$$$ 56 62 0 0 0 0 0 0 0 0 1 V2000 -0.2716 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9589 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2470 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5350 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8230 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1110 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3990 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9589 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1110 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3990 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 6 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 10 1 0 0 0 8 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 11 1 0 0 0 4 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 7 2 0 0 0 3 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 18 1 0 0 0 17 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 12 1 0 0 0 21 27 2 0 0 0 23 28 2 0 0 0 26 29 2 0 0 0 24 30 2 0 0 0 22 43 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 25 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 31 32 33 34 35 36 37 38 39 40 41 42 43 M SBL 1 1 37 M SMT 1 CH3(CH2)11CH^2 M SBV 1 37 -8.7420 4.1078 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 13 44 45 46 47 48 49 50 51 52 53 54 55 56 M SBL 2 1 50 M SMT 2 CH2(CH2)11CH3 M SBV 2 50 -1.0837 1.1286 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134587 > FLUKA > 43890 > - > - > - > - > 16258518 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.3333 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.0000 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -1.6000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5625 -1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 3 2 0 0 0 0 10 4 1 0 0 0 0 11 4 1 0 0 0 0 12 6 2 0 0 0 0 13 5 2 0 0 0 0 14 7 1 0 0 0 0 15 7 1 0 0 0 0 16 7 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 6 5 1 0 0 0 0 18 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674006 > ALDRICH > 437123 > - > - > - > - > 16258518 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 1.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.5572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041853 > ALDRICH > 524794 > - > - > - > - > 16258518 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.4082 1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 0.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 2 5 1 0 5 6 2 0 3 7 2 0 4 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014541 > ALDRICH > 562807 > FLUKA > 82363 > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 2 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005502 > ALDRICH > P27100 > FLUKA > 78795 > - > - > 16258518 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -3.1893 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 -0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 0.0412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 -1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 0.0412 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005905 > ALDRICH > 100919 > FLUKA > 16550 > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.9680 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.0412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.6733 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 8 12 1 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005897 > ALDRICH > 252611 > FLUKA > 17629 > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.9680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 12 8 1 0 13 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005899 > ALDRICH > H41803 > FLUKA > 55740 > - > - > 16258518 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.4859 1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 -1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 0.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 0.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 5 1 0 0 0 5 4 1 0 0 0 4 1 1 0 0 0 6 7 1 0 0 0 6 3 1 0 0 0 5 8 2 0 0 0 2 9 2 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00078332 > ALDRICH > 444073 > - > - > - > - > 16258518 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 6.2479 -5.6320 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7664 -6.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 -4.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 -6.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 -5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -5.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -4.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -7.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 -6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 -4.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -6.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 -5.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -4.9137 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4736 -4.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -5.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 -4.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 -4.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 -4.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 6 18 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 13 18 1 0 0 0 0 G 18 6 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 -0.4100 -0.7100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01158795 > ALDRICH > 83089 > - > - > - > - > 16258518 $$$$ 46 54 0 0 0 0 0 0 0 0 1 V2000 0.3910 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -0.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 -0.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1374 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 -1.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 -1.4479 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 6 1 0 6 1 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 5 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 3 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 4 2 0 2 18 1 0 18 19 2 0 19 20 1 0 20 14 2 0 13 21 1 0 21 22 1 0 22 23 1 0 23 8 1 0 20 24 1 0 24 25 1 0 25 26 1 0 26 15 1 0 25 27 1 0 22 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 27 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 27 1 0 34 39 1 0 38 40 1 0 29 41 1 0 33 42 1 0 24 43 2 0 26 44 2 0 23 45 2 0 21 46 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134588 > ALDRICH > 14799 > - > - > - > - > 16258518 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 5 6 2 0 2 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005494 > ALDRICH > 129585 > FLUKA > 63171 > - > - > 16258518 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7617 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 0.0412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 0.0412 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005888 > ALDRICH > 260908 > FLUKA > 18090 > - > - > 16258518 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 -0.8751 0.1046 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.3765 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 1.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.6461 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6889 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 0.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 3 6 2 0 2 7 2 0 4 8 1 0 5 9 1 0 9 10 2 0 8 11 2 0 4 5 2 0 10 11 1 0 12 13 2 0 13 14 1 0 12 15 1 0 16 18 1 0 14 17 1 0 15 18 1 0 13 19 1 0 17 20 1 0 19 21 1 0 21 22 1 0 14 16 1 0 20 22 1 0 12 23 1 0 M CHG 2 1 -1 12 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191683 > ALDRICH > 79785 > - > - > - > - > 16258518 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.8320 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1335 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 1.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -1.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 14 2 0 7 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005904 > ALDRICH > B80003 > FLUKA > 18260 > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 9 10 2 0 7 11 2 0 4 12 1 0 5 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015886 > ALDRICH > 422665 > - > - > - > - > 16258518 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.4748 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 1.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -1.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 8 12 1 0 12 13 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005902 > ALDRICH > B66302 > FLUKA > 16170 > - > - > 16258518 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.7782 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 12 8 1 0 13 12 1 0 14 13 1 0 15 14 1 0 12 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005893 > ALDRICH > C5459 > - > - > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 1.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 4 13 1 1 5 12 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005880 > ALDRICH > T14206 > - > - > - > - > 16258518 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 1 10 1 0 10 11 1 0 11 12 1 0 12 2 1 0 10 13 2 0 12 14 2 0 7 15 2 0 9 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005004 > ALDRICH > P73005 > - > - > - > - > 16258518 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -3.1354 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -0.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 0.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 7 14 2 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 15 1 0 0 0 19 20 2 0 0 0 16 21 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079465 > ALDRICH > M9775 > - > - > - > - > 16258518 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.4244 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -0.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 2 0 4 6 2 0 2 7 2 0 3 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005508 > ALDRICH > 389412 > FLUKA > 67745 > - > - > 16258518 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5668 -5.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 -5.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -5.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -6.4051 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6424 -5.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4314 -6.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -6.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9971 -7.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -7.6511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7216 -7.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 -8.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 8 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.7300 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042755 > ALDRICH > 64940 > SIGMA > M9029 > - > - > 16258518 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.9537 -5.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -6.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -7.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -6.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -5.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -5.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -6.4250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7643 -5.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -5.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 -7.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -7.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1902 -6.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8171 -6.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4441 -6.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 10 1 0 0 0 0 10 7 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005903 > ALDRICH > 138339 > FLUKA > 54440 > - > - > 16258518 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.1357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.1357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1274 0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 -1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 2 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 1 1 0 0 0 9 15 1 0 0 0 9 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 15 1 0 0 0 15 19 2 0 0 0 16 20 2 0 0 0 14 21 2 0 0 0 11 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043043 > ALDRICH > 568600 > - > - > - > - > 16258518 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.0545 -0.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 1.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 -1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 2 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 7 11 2 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043030 > ALDRICH > 394815 > FLUKA > 63285 > - > - > 16258518 $$$$ 23 27 0 0 0 0 0 0 0 0 1 V2000 -2.1536 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 1.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 6 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 17 1 0 21 22 2 0 18 23 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00049301 > SIGMA > P7908 > - > - > - > - > 16258518 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.9680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 8 12 1 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005898 > ALDRICH > 232424 > FLUKA > 25210 > - > - > 16258518 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.4236 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.6369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 2 0 2 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005495 > FLUKA > 85970 > - > - > - > - > 16258518 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.9954 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 0.0044 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.2106 0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -0.0816 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 2 0 7 11 2 0 M CHG 2 8 -1 12 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005887 > ALDRICH > 160385 > FLUKA > 79790 > - > - > 16258518 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.5547 -1.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -0.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -0.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 2 7 2 0 3 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005498 > ALDRICH > 194956 > - > - > - > - > 16258518 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005881 > ALDRICH > 240230 > FLUKA > 79780 > - > - > 16258518 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005881 > ALDRICH > P39702 > FLUKA > 79780 > - > - > 16258518 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.7970 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 0.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -0.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 1.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 0.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -1.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 2 9 1 0 7 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 2 0 12 17 2 0 9 18 1 0 9 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00133733 > SIGMA > 40923 > - > - > - > - > 16258518 $$$$