19 21 0 0 1 0 0 0 0 0 1 V2000 4.7500 -4.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0792 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -4.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -5.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -4.2042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7917 -5.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -4.9917 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 2 2 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 5 9 1 6 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 15 19 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093550 > ALDRICH > 549517 > - > - > - > - > 16270324 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 6.3000 -4.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9667 -4.3792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3000 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -4.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -8.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 6 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 10 7 1 0 0 0 0 17 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274192 > ALDRICH > 469475 > - > - > - > - > 16270324 $$$$ 14 15 0 0 1 0 0 0 0 0 1 V2000 3.2792 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -6.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -5.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6167 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -5.2292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2792 -7.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 1 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 5 3 1 0 0 0 0 14 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274261 > ALDRICH > 450707 > - > - > - > - > 16270324 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 6.5917 -6.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8417 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -6.1125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0042 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -7.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -7.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 2 2 0 0 0 0 3 8 1 6 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 9 2 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 17 14 2 0 0 0 0 18 16 2 0 0 0 0 6 5 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00278769 > ALDRICH > 535176 > - > - > - > - > 16270324 $$$$ 21 23 0 0 1 0 0 0 0 0 1 V2000 6.1417 -5.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4000 -5.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4750 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -5.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -6.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -6.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -4.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -7.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -8.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -8.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 2 9 1 1 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 10 2 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 3 4 1 0 0 0 0 17 21 2 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093555 > ALDRICH > 551120 > - > - > - > - > 16270324 $$$$ 14 15 0 0 1 0 0 0 0 0 1 V2000 3.4457 0.3827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2707 0.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -0.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 -0.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 -0.8533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 6 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03411476 > ALDRICH > 658405 > - > - > - > - > 16270324 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.5445 -0.0733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -1.3429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -1.1120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 2 0 0 0 2 7 1 1 0 0 7 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658213 > FLUKA > 05329 > - > - > - > - > 16270324 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.5445 -0.0733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -1.3429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -1.1120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 2 0 0 0 2 7 1 6 0 0 7 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03844797 > FLUKA > 39933 > - > - > - > - > 16270324 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 1.3230 0.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -0.6102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 2 7 1 6 8 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658221 > FLUKA > 08416 > - > - > - > - > 16270324 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 0.5400 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -1.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -1.0272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 1 0 0 0 5 6 2 0 0 0 1 7 1 6 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658216 > FLUKA > 06357 > - > - > - > - > 16270324 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 -0.0366 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -1.6779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -1.4470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 1 0 0 0 5 6 2 0 0 0 1 7 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658214 > FLUKA > 39911 > - > - > - > - > 16270324 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 2.9737 0.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7987 0.1642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 -0.8745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.8293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8249 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658218 > FLUKA > 08914 > - > - > - > - > 16270324 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 1.3230 0.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -0.6102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 2 7 1 1 8 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658222 > FLUKA > 00749 > - > - > - > - > 16270324 $$$$ 24 27 0 0 1 0 0 0 0 0 1 V2000 6.1375 -6.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -5.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4750 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -5.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -6.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -6.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -8.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -8.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 2 9 1 1 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 6 1 0 0 0 0 14 9 2 0 0 0 0 15 9 1 0 0 0 0 16 13 2 0 0 0 0 17 10 1 0 0 0 0 18 11 2 0 0 0 0 19 14 1 0 0 0 0 20 15 2 0 0 0 0 21 12 1 0 0 0 0 22 20 1 0 0 0 0 23 18 1 0 0 0 0 24 16 1 0 0 0 0 3 4 1 0 0 0 0 17 23 2 0 0 0 0 21 24 2 0 0 0 0 19 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093540 > ALDRICH > 551066 > - > - > - > - > 16270324 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 0.8715 -0.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 0.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 7 12 1 0 0 0 5 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 4 19 1 6 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 7 8 9 10 11 12 M SBL 1 1 7 M SMT 1 ^Ph M SBV 1 7 -4.7971 4.5500 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 13 14 15 16 17 18 M SBL 2 1 14 M SMT 2 ^Ph M SBV 2 14 -4.6561 4.2654 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 19 20 21 22 M SBL 3 1 21 M SMT 3 ^t-Bu M SBV 3 21 -3.9840 4.4645 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427196 > ALDRICH > 557897 > - > - > - > - > 16270324 $$$$ 19 21 0 0 1 0 0 0 0 0 1 V2000 7.1875 -6.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -7.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -6.8167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5250 -8.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -6.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9667 -7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -8.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 6 3 1 0 0 0 0 7 2 2 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 6 4 1 0 0 0 0 15 19 2 0 0 0 0 17 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01863565 > ALDRICH > 494704 > - > - > - > - > 16270324 $$$$ 21 23 0 0 1 0 0 0 0 0 1 V2000 6.1417 -5.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4000 -5.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4750 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -5.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -6.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -6.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -4.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -7.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -8.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -8.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 2 9 1 6 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 10 2 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 3 4 1 0 0 0 0 17 21 2 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093556 > ALDRICH > 551104 > - > - > - > - > 16270324 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 -0.5657 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -1.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -0.2889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -1.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 0.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -0.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 0.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 1.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 4 7 1 0 1 8 1 1 8 9 2 0 8 10 1 0 10 11 1 0 5 17 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 2 0 12 17 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ^OCH3 M SBV 1 10 0.7145 0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 12 13 14 15 16 17 18 M SBL 2 1 12 M SMT 2 Boc M SBV 2 12 -0.4816 -0.6663 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192279 > ALDRICH > 410438 > - > - > - > - > 16270324 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 0.7697 0.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -1.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.4300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 7 10 2 0 2 11 1 1 12 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269661 > ALDRICH > 534951 > - > - > - > - > 16270324 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 6.9750 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -6.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -7.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -6.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7625 -7.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 4 7 1 1 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 10 2 0 0 0 0 4 6 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192393 > ALDRICH > 402451 > - > - > - > - > 16270324 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 5.7792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -5.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -6.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1125 -5.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -6.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7792 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -7.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5542 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 1 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01321231 > ALDRICH > 450677 > - > - > - > - > 16270324 $$$$ 25 28 0 0 1 0 0 0 0 0 1 V2000 6.2750 -6.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6042 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -5.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -5.3167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9417 -6.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -8.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 4 6 1 1 0 0 0 7 2 2 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 21 1 0 0 0 0 24 17 1 0 0 0 0 25 19 1 0 0 0 0 2 3 1 0 0 0 0 18 25 2 0 0 0 0 20 24 2 0 0 0 0 22 23 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093523 > ALDRICH > 554499 > - > - > - > - > 16270324 $$$$ 25 28 0 0 1 0 0 0 0 0 1 V2000 6.2750 -6.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6042 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -5.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -5.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -6.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -8.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 4 6 1 6 0 0 0 7 2 2 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 21 1 0 0 0 0 24 17 1 0 0 0 0 25 19 1 0 0 0 0 2 3 1 0 0 0 0 18 25 2 0 0 0 0 20 24 2 0 0 0 0 22 23 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093524 > ALDRICH > 554502 > - > - > - > - > 16270324 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 6.1750 -6.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5042 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -5.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8417 -6.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -6.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -4.1292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9375 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 4 9 1 6 0 0 0 10 9 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 17 1 0 0 0 0 22 19 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 18 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093532 > ALDRICH > 554596 > - > - > - > - > 16270324 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 -0.0366 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -1.6779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -1.4470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 1 0 0 0 5 6 2 0 0 0 1 7 1 1 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658215 > FLUKA > 05802 > - > - > - > - > 16270324 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 7.4417 -6.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -7.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -6.5458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3583 -5.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1583 -6.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -7.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 1 0 0 0 5 8 1 1 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 4 5 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010845 > ALDRICH > 298891 > FLUKA > 68700 > - > - > 16270324 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 0.5400 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -1.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -1.0272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 2 1 0 0 0 5 6 2 0 0 0 1 7 1 1 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658217 > FLUKA > 42787 > - > - > - > - > 16270324 $$$$ 16 18 0 0 1 0 0 0 0 0 1 V2000 5.5625 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -7.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -4.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -5.4792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7792 -4.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 10 1 0 0 0 0 6 1 1 0 0 0 0 7 12 1 0 0 0 0 8 6 2 0 0 0 0 9 1 1 0 0 0 0 10 9 1 1 0 0 0 11 2 2 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 3 8 1 0 0 0 0 7 2 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01863583 > ALDRICH > 496030 > - > - > - > - > 16270324 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 5.3417 -6.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6750 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -5.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0542 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -6.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -7.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -7.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 2 2 0 0 0 0 3 8 1 6 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 10 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 6 5 1 0 0 0 0 16 17 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269688 > ALDRICH > 458775 > - > - > - > - > 16270324 $$$$ 19 21 0 0 1 0 0 0 0 0 1 V2000 4.7500 -4.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0792 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -4.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -5.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -4.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7917 -5.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 5 9 1 1 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 15 19 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093549 > ALDRICH > 549509 > - > - > - > - > 16270324 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 4.3750 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -6.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -7.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -6.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2250 -7.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -5.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7958 -5.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 4 7 1 1 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 6 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075172 > ALDRICH > 339946 > FLUKA > 59658 > - > - > 16270324 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 -0.0553 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -1.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.0178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -1.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 2 0 1 7 1 1 8 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 14 5 1 0 15 14 1 0 16 15 1 0 14 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269687 > ALDRICH > 459542 > - > - > - > - > 16270324 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 5.7792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -5.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -6.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1125 -5.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -6.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7792 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -7.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5542 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 6 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01321230 > ALDRICH > 450669 > - > - > - > - > 16270324 $$$$ 18 20 0 0 1 0 0 0 0 0 1 V2000 7.3792 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -5.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -5.8167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0417 -6.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7042 -7.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -6.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -7.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -8.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -7.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 1 0 0 0 4 8 1 1 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 11 2 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 12 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 3 4 1 0 0 0 0 14 18 2 0 0 0 0 17 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674023 > ALDRICH > 454540 > - > - > - > - > 16270324 $$$$ 18 20 0 0 1 0 0 0 0 0 1 V2000 7.3417 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -5.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -5.9417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0042 -6.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6750 -7.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -7.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -7.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -8.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -7.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 6 0 0 0 4 8 1 6 0 0 0 9 8 1 0 0 0 0 10 8 2 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 18 13 2 0 0 0 0 3 4 1 0 0 0 0 14 18 1 0 0 0 0 17 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799526 > ALDRICH > 447447 > - > - > - > - > 16270324 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 -0.3753 -1.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 -0.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -0.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 1.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 1.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 -0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 2 7 1 0 4 8 1 6 8 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 10 14 2 0 12 15 1 0 12 16 1 0 3 10 1 0 8 17 1 0 17 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 16 M SMT 1 Boc M SBV 1 16 -0.5834 -0.5834 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 17 18 M SBL 2 1 17 M SMT 2 ^OCH3 M SBV 2 17 0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674041 > ALDRICH > 458937 > - > - > - > - > 16270324 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 0.4927 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -1.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 0.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -1.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 -1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 2 0 2 7 1 0 2 8 1 0 1 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274260 > ALDRICH > 450685 > - > - > - > - > 16270324 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 6.9417 -6.1000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2000 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -6.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3542 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -7.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -7.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -4.6667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 2 2 0 0 0 0 3 8 1 6 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 11 1 0 0 0 0 13 10 2 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 6 5 1 0 0 0 0 16 17 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00269662 > ALDRICH > 534943 > - > - > - > - > 16270324 $$$$ 16 17 0 1 0 1 V2000 -0.7276 -0.6759 0.0000 C 0 0 1 0 0 0 0 0 0 0.7379 -0.6759 0.0000 N 0 0 3 0 0 0 0 0 0 -1.5655 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1655 -2.0690 0.0000 C 0 0 0 0 0 0 0 0 0 1.1793 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 1.5966 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9966 1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9966 0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0034 -2.8897 0.0000 O 0 0 0 0 0 0 0 0 0 2.5310 -2.4276 0.0000 O 0 0 0 0 0 0 0 0 0 2.9690 0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8345 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8552 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 3.7517 1.4034 0.0000 O 0 0 0 0 0 0 0 0 0 3.6552 -1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2655 2.7724 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 11 14 1 0 0 0 11 15 2 0 0 0 12 16 1 0 0 0 5 9 1 0 0 0 13 16 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192376 > ALDRICH > 391344 > - > - > - > - > 16270324 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 0.7145 -1.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -1.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 1.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 2 0 3 7 1 0 7 8 1 0 7 9 2 0 4 10 1 6 11 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00191701 > ALDRICH > 421642 > - > - > - > - > 16270324 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 1.0933 0.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 -0.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 2 0 0 0 2 7 1 6 0 0 3 8 1 6 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066226 > ALDRICH > 340529 > - > - > - > - > 16270324 $$$$ 16 18 0 0 1 0 0 0 0 0 1 V2000 5.5625 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -7.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -4.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -5.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7792 -4.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 10 1 0 0 0 0 6 1 1 0 0 0 0 7 12 1 0 0 0 0 8 6 2 0 0 0 0 9 1 1 0 0 0 0 10 9 1 6 0 0 0 11 2 2 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 3 8 1 0 0 0 0 7 2 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01076165 > ALDRICH > 496049 > - > - > - > - > 16270324 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 5.9747 -6.0748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6840 -6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 -7.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -6.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -6.1151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7907 -7.2051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -5.3731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8906 -4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 -5.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 6 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051949 > ALDRICH > 345407 > FLUKA > 04987 > - > - > 16270324 $$$$ 19 21 0 0 1 0 0 0 0 0 1 V2000 6.9167 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -6.2292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2750 -7.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -6.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4542 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -6.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -6.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -7.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 6 0 0 0 6 3 1 0 0 0 0 7 2 2 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 10 2 0 0 0 0 18 14 2 0 0 0 0 19 16 1 0 0 0 0 6 4 1 0 0 0 0 15 19 2 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093626 > ALDRICH > 494690 > - > - > - > - > 16270324 $$$$ 15 17 0 0 1 0 0 0 0 0 1 V2000 7.3667 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -5.7917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5792 -5.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -6.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3667 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -5.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -7.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 10 2 0 0 0 0 13 11 2 0 0 0 0 2 14 1 1 0 0 0 4 15 1 1 0 0 0 4 2 1 0 0 0 0 6 7 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674089 > ALDRICH > 463973 > - > - > - > - > 16270324 $$$$ 15 17 0 0 1 0 0 0 0 0 1 V2000 7.3667 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -5.7917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5792 -5.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -6.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3667 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -5.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -7.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 10 2 0 0 0 0 13 11 2 0 0 0 0 2 14 1 6 0 0 0 4 15 1 6 0 0 0 4 2 1 0 0 0 0 6 7 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674088 > ALDRICH > 463965 > - > - > - > - > 16270324 $$$$ 14 15 0 0 1 0 0 0 0 0 1 V2000 3.2792 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -6.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -5.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6167 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -5.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2792 -7.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 6 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 5 3 1 0 0 0 0 14 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274262 > ALDRICH > 450715 > - > - > - > - > 16270324 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 6.1750 -6.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5042 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -5.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8417 -6.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -6.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -4.1292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9375 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 4 9 1 1 0 0 0 10 9 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 17 1 0 0 0 0 22 19 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 18 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093531 > ALDRICH > 554588 > - > - > - > - > 16270324 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 8.2000 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -6.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -7.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -5.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -6.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9792 -7.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -4.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -6.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 2 1 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 6 11 1 1 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 6 10 1 0 0 0 0 15 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093680 > ALDRICH > 515558 > - > - > - > - > 16270324 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 5.3550 -6.5648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0969 -7.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 -7.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 -7.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 -6.5681 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8745 -5.8977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0495 -5.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -5.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 -5.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 -5.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 -5.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9005 -6.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -7.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 4 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043401 > ALDRICH > 335304 > FLUKA > 59735 > - > - > 16270324 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 7.6375 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -5.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -7.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -6.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5542 -5.9292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4167 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 5 7 1 6 0 0 0 8 7 1 0 0 0 0 9 4 1 0 0 0 0 10 4 1 0 0 0 0 11 8 2 0 0 0 0 12 8 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 5 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674020 > ALDRICH > 450693 > - > - > - > - > 16270324 $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 5.1708 -6.1375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9000 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -7.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -6.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2333 -6.9250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6958 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -7.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -4.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -6.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9250 -8.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -7.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 5 8 1 6 0 0 0 9 6 2 0 0 0 0 4 10 1 6 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 5 3 1 0 0 0 0 17 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043400 > FLUKA > 68730 > - > - > - > - > 16270324 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 -0.0366 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -1.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -1.4470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 2 0 1 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658220 > FLUKA > 00762 > - > - > - > - > 16270324 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 -0.0366 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -1.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -1.4470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8252 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 2 0 1 7 1 6 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD06658219 > FLUKA > 08913 > - > - > - > - > 16270324 $$$$ 10 10 0 0 1 0 0 0 0 0 1 V2000 6.9167 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -5.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -7.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -5.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3417 -5.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7042 -6.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 6 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00221503 > ALDRICH > 440515 > - > - > - > - > 16270324 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 0.9105 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 0.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 2 0 4 7 1 1 8 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010846 > ALDRICH > 300977 > FLUKA > 13615 > - > - > 16270324 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 0.9658 -0.1902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -1.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 2 6 1 6 0 0 7 6 1 0 0 0 8 7 2 0 0 0 6 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 8 1 0 0 0 5 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043396 > ALDRICH > 376698 > FLUKA > 78875 > - > - > 16270324 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 1.3230 0.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 2 0 0 0 2 7 1 6 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064496 > ALDRICH > 294640 > FLUKA > 13616 > - > - > 16270324 $$$$ 10 10 0 0 1 0 0 0 0 0 1 V2000 6.6750 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -6.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -7.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -6.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1792 -5.4250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4542 -7.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 1 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00673334 > ALDRICH > 493767 > - > - > - > - > 16270324 $$$$ 14 16 0 0 1 0 0 0 0 0 1 V2000 6.0792 -6.2292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0417 -5.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -7.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8167 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -5.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3917 -6.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8542 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -5.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -4.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 11 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 4 8 1 0 0 0 0 9 6 1 0 0 0 0 6 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216972 > FLUKA > 40773 > - > - > - > - > 16270324 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -0.7313 -1.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -0.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -0.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -0.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 1.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 1.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 2 7 1 0 4 8 1 6 8 9 1 0 8 10 2 0 12 11 1 0 13 12 1 0 14 13 1 0 11 15 2 0 13 16 1 0 13 17 1 0 3 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 17 M SMT 1 Boc M SBV 1 17 -0.5834 -0.5834 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674064 > ALDRICH > 462063 > - > - > - > - > 16270324 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 6.8250 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -6.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -6.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6750 -7.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -5.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2458 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 4 7 1 6 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 6 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010847 > ALDRICH > 298883 > FLUKA > 59660 > - > - > 16270324 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 4.8667 -6.2042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0417 -6.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4542 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -5.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -7.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -4.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -4.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -5.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 1 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 17 14 2 0 0 0 0 18 16 2 0 0 0 0 10 7 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274193 > ALDRICH > 469467 > - > - > - > - > 16270324 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 5.7792 -6.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0375 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -7.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -5.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9542 -6.1125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8167 -7.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -6.1125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 6 0 0 0 4 11 1 6 0 0 0 12 8 2 0 0 0 0 13 8 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 7 3 1 0 0 0 0 15 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03701616 > ALDRICH > 570613 > - > - > - > - > 16270324 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 -0.3020 0.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -1.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.0175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 5 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 7 2 0 0 0 6 14 1 6 0 0 2 15 1 1 0 0 16 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03701615 > ALDRICH > 570605 > - > - > - > - > 16270324 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 -0.1745 0.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -1.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -0.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 5 8 2 0 0 0 3 9 1 1 0 0 10 9 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 7 2 0 0 0 6 16 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD05664243 > ALDRICH > 570591 > - > - > - > - > 16270324 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 5.1098 -3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 -3.5240 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9243 -4.0946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4098 -4.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 -4.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3557 -4.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 -4.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -3.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 -3.0403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8180 -2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 -3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9612 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8612 -3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9612 -2.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 6 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD08276744 > ALDRICH > 570575 > - > - > - > - > 16270324 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 5.1625 -6.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3375 -6.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5750 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -7.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -5.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -7.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -6.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 2 7 1 6 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 6 2 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 6 5 1 0 0 0 0 19 20 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799474 > ALDRICH > 468967 > - > - > - > - > 16270324 $$$$ 21 22 0 0 1 0 0 0 0 0 1 V2000 5.6750 -5.9917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3875 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.5792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5000 -6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -6.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -5.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -2.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 3 7 1 6 0 0 0 8 2 1 0 0 0 0 9 13 1 0 0 0 0 10 2 2 0 0 0 0 11 6 2 0 0 0 0 12 9 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 6 5 1 0 0 0 0 20 21 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799475 > ALDRICH > 429929 > - > - > - > - > 16270324 $$$$ 24 27 0 0 1 0 0 0 0 0 1 V2000 6.1375 -6.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -5.5292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4750 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -5.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -6.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -6.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -8.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -8.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 2 9 1 6 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 6 1 0 0 0 0 14 9 2 0 0 0 0 15 9 1 0 0 0 0 16 13 2 0 0 0 0 17 10 1 0 0 0 0 18 11 2 0 0 0 0 19 14 1 0 0 0 0 20 15 2 0 0 0 0 21 12 1 0 0 0 0 22 20 1 0 0 0 0 23 18 1 0 0 0 0 24 16 1 0 0 0 0 3 4 1 0 0 0 0 17 23 2 0 0 0 0 21 24 2 0 0 0 0 19 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03093541 > ALDRICH > 551058 > - > - > - > - > 16270324 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -0.9217 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 -1.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -0.2889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -1.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 0.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 0.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 1.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 4 7 1 0 1 8 1 1 8 9 1 0 8 10 2 0 5 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 11 M SMT 1 Boc M SBV 1 11 -0.4816 -0.6663 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00209557 > ALDRICH > 432741 > - > - > - > - > 16270324 $$$$