12 13 0 0 0 0 0 0 0 0 1 V2000 6.6771 -2.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 -2.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -2.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 -3.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -2.8081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -3.9615 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 3 10 1 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00478201 > A > 681091 > - > - > - > - $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.4692 -0.1389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 0.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 1.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 1.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -1.1361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 6 2 0 0 0 9 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00991874 > A > 649570 > - > - > - > - $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 2.2962 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -0.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 0.1289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -0.1260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00068731 > F > 75666 > - > - > - > - $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.8292 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 0.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -1.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 0.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 9 2 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 12 10 2 0 0 0 0 2 4 2 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD02093928 > A > 556068 > - > - > - > - $$$$ 12 13 0 0 0 1 V2000 1.0517 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 2.2034 -0.6552 0.0000 N 0 0 0 0 0 0 0 0 0 1.4862 1.5379 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3966 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5414 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 3.3621 0.1966 0.0000 N 0 0 0 0 0 0 0 0 0 2.9241 1.5379 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7517 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1414 2.0207 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.9000 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 -1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 9 12 1 0 0 0 7 8 2 0 0 0 11 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00151799 > A > 439541 > - > - > - > - $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3470 -0.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 0.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 1.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 1.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 0.2134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 1 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00082923 > A > 522333 > - > - > - > - $$$$ 11 11 0 0 0 1 V2000 1.4207 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0.2448 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 2.7345 -0.7207 0.0000 N 0 0 0 0 0 0 0 0 0 1.4207 1.2103 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9966 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 3.6552 0.4448 0.0000 N 0 0 0 0 0 0 0 0 0 2.8310 1.6276 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2138 -0.9897 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9966 1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4414 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6759 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 6 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00274213 > A > 436917 > - > - > - > - $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 6.3219 -4.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -4.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 -4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -5.4940 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3572 -5.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -6.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -6.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -7.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6719 -7.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 -7.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 -6.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -5.2012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -4.7875 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00051320 > A > 423920 > - > - > - > - $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 7.9208 -6.1167 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.6205 -5.2522 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9531 -4.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 -3.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -3.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 -4.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -5.1798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6205 -6.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -6.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -7.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 -6.0743 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00082543 > A > 359602 > - > - > - > - $$$$ 9 9 0 0 0 1 V2000 -0.6069 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0172 -0.0310 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1414 -1.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0.2483 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4000 -1.4069 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2828 -2.2345 0.0000 N 0 0 0 0 0 0 0 0 0 1.6966 1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 2.4793 2.3276 0.0000 O 0 0 0 0 0 0 0 0 0 2.2793 -0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD03094010 > A > 544108 > - > - > - > - $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.5623 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00068733 > A > 493805 > - > - > - > - $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 4.9417 -6.7708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6583 -6.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -6.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -7.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -7.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -6.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8833 -7.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -6.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -7.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -7.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -4.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -6.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -5.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -5.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 1 2 0 0 0 0 15 1 2 0 0 0 0 16 3 1 0 0 0 0 17 5 2 0 0 0 0 18 13 1 0 0 0 0 19 6 2 0 0 0 0 20 4 2 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 21 1 0 0 0 0 6 5 1 0 0 0 0 23 22 2 0 0 0 0 16 18 2 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00167221 > A > 346403 > - > - > - > - $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.3909 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00005248 > A > 550728 > - > - > - > - $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 1.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00022388 > A > 347744 > - > - > - > - $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 -1.8047 0.6135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 -0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 1.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 1.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 1.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 1.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 0.6859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 0.6859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 1.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 1.8615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 1.8615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 -1.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 3 1 0 7 8 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 2 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 10 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 10 1 0 8 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00134361 > A > 371645 > - > - > - > - $$$$ 6 6 0 0 0 1 V2000 0.7759 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0621 -1.1586 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0621 1.1586 0.0000 N 0 0 0 0 0 0 0 0 0 2.2103 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4276 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4276 0.7138 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00129971 > A > 535052 > - > - > - > - $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.0024 1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -0.2279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 0.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 1.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 0.0333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 2 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00037317 > A > 357871 > - > - > - > - $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 1.4362 -0.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 0.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.6306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -0.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 -0.6299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 4 6 1 0 6 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00068726 > A > 448257 > - > - > - > - $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.5913 1.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 0.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 1.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 0.5570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -0.7487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 0.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 8 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00129974 > A > 541419 > - > - > - > - $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.9833 -5.6917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3167 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -6.9250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.5708 -4.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -4.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -5.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -6.5125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2875 -7.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -7.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -5.4625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.0500 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -6.5875 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 2 2 0 0 0 0 5 7 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 M CHG 2 8 -1 13 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD01311032 > A > 533602 > - > - > - > - $$$$ 53 58 0 0 0 0 0 0 0 0 1 V2000 -2.2667 1.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4417 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 0.6625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.6917 2.5125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.2792 3.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 2.7417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 3.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.6000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4333 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1417 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -1.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4333 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -2.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4042 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4042 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 -0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 1 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 22 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 17 6 1 0 0 0 0 18 4 2 0 0 0 0 19 13 1 0 0 0 0 20 23 1 0 0 0 0 21 16 1 0 0 0 0 22 37 1 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 25 20 2 0 0 0 0 26 22 2 0 0 0 0 27 15 1 0 0 0 0 28 15 2 0 0 0 0 29 17 1 0 0 0 0 30 17 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 30 1 0 0 0 0 34 29 2 0 0 0 0 35 27 2 0 0 0 0 36 28 1 0 0 0 0 37 48 1 0 0 0 0 38 12 1 0 0 0 0 39 12 1 0 0 0 0 40 32 1 0 0 0 0 41 19 1 0 0 0 0 42 21 1 0 0 0 0 43 20 1 0 0 0 0 44 19 1 0 0 0 0 45 19 1 0 0 0 0 46 21 1 0 0 0 0 47 21 1 0 0 0 0 48 49 1 0 0 0 0 49 43 1 0 0 0 0 50 41 1 0 0 0 0 51 42 1 0 0 0 0 52 38 1 0 0 0 0 53 39 1 0 0 0 0 5 6 1 0 0 0 0 11 10 2 0 0 0 0 52 53 1 0 0 0 0 33 31 2 0 0 0 0 36 32 2 0 0 0 0 16 24 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00192041 > A > 385867 > - > - > - > - $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.8542 1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 11 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD01318164 > A > 533742 > - > - > - > - $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 7.1458 -6.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -5.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 -6.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -5.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -5.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -6.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 -6.6223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -6.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 -6.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 4 2 0 0 0 0 6 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00149327 > A > A80602 > F > 09470 > - > - $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3457 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 0.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 1.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 1.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 1.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.8327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 7 1 0 11 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00003128 > A > 143375 > - > - > - > - $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.3674 1.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 2.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 2.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 1.4987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 1.2447 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00132898 > A > 371599 > S > H7023 > - > - $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 -0.4082 0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -0.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00005247 > F > 98549 > - > - > - > - $$$$ 28 30 0 0 0 0 0 0 0 0 1 V2000 7.2693 -1.7615 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.8477 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 -3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 -3.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 -3.0319 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6725 -2.2423 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7898 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -3.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -1.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 -2.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -3.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -4.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -4.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 -4.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -4.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 -3.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 -3.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0229 -4.1138 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.1662 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 0.3462 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2836 1.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 0.3462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 7 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 8 1 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 21 25 2 0 0 0 0 25 22 1 0 0 0 0 22 23 2 0 0 0 0 23 9 1 0 0 0 0 17 24 1 0 0 0 0 25 26 1 0 0 0 0 2 3 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 G 26 25 NO2 M CHG 4 1 -1 5 1 26 1 28 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 26 27 28 M SBL 1 1 27 M SDI 1 4 6.6600 0.0200 6.3500 0.2800 M SMT 1 NO2 M SBV 1 27 -0.5300 -0.6200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00011961 > A > I10406 > - > - > - > - $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.3674 0.6013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 1.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 0.8322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00003129 > A > 169897 > S > P3316 > - > - $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.1239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.1456 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4125 0.1456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 0.1737 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 2 6 1 0 5 7 1 0 3 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 6 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 6 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 8 1 0 M CHG 2 3 1 24 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > 16269533 > MFCD00011963 > R > 33732 > - > - > - > - $$$$