22 21 0 0 0 0 0 0 0 0 1 V2000 -1.4111 0.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 0.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 1.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 -1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 1.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -0.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 1.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -1.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 3 8 1 0 4 7 1 0 5 13 1 0 2 6 1 0 2 7 1 0 1 8 1 0 1 9 1 0 3 10 2 0 4 11 2 0 5 12 1 0 1 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 6 17 1 0 17 18 2 0 17 19 1 0 9 20 1 0 20 21 2 0 20 22 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004288 > ALDRICH > 158178 > FLUKA > 33263 > - > - > 16280147 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -0.7133 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -1.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -1.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 2.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -2.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 7 11 1 0 7 12 2 0 1 13 1 0 1 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 14 18 1 0 18 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004294 > ALDRICH > H8126 > FLUKA > 54215 > SIGMA > H7154 > 16280147 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 -3.9296 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 8 14 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 2 18 2 0 0 0 5 19 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 21 23 2 0 0 0 16 24 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239418 > ALDRICH > 46083 > - > - > - > - > 16280147 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 4.9667 -3.3479 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4863 -3.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 -3.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -3.0490 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0343 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0343 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 -2.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -3.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -3.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -3.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -4.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -3.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002854 > ALDRICH > 87600 > - > - > - > - > 16280147 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 2.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -2.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 2 11 2 0 0 0 9 12 2 0 0 0 4 13 1 0 0 0 7 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 16 20 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003541 > SIGMA-ALDRICH > E9884 > ALDRICH > 431788 > FLUKA > 03620 > 16280147 $$$$ 26 21 0 0 0 0 0 0 0 0 1 V2000 -1.6812 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 0.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 2.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 1.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -0.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 0.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -1.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -2.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -1.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 0.1684 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6804 -0.7493 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.8713 -0.1754 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1043 -0.6819 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -1.6762 1.0535 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9092 0.5470 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.2540 0.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 0.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 0.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 1 0 4 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 1 0 11 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 13 17 2 0 13 18 1 0 8 20 1 0 6 22 1 0 24 25 1 0 25 26 1 0 M CHG 6 18 -1 19 1 20 -1 21 1 22 -1 23 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 17 M SMT 1 ^O-Na+ M SBV 1 17 0.7135 -0.4084 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 20 21 M SBL 2 1 18 M SMT 2 O-Na+ M SBV 2 18 -0.7120 0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 22 23 M SBL 3 1 19 M SMT 3 ^O-Na+ M SBV 3 19 0.7120 0.4111 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 3 24 25 26 M SMT 4 • xH2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149675 > ALDRICH > 106321 > - > - > - > - > 16280147 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.7525 -0.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2573 0.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 0.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004281 > ALDRICH > 158186 > FLUKA > 03575 > - > - > 16280147 $$$$ 26 21 0 0 0 0 0 0 0 0 1 V2000 3.3548 -0.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 0.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 -0.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 0.2383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 2.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 1.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 -1.5036 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6214 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -0.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -2.2867 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9532 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 -1.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 1.0547 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2953 0.5482 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.4852 -0.1742 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7181 -0.6807 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -3.0321 -2.2879 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 5 6 1 0 6 8 1 0 6 7 1 0 7 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 1 0 17 13 1 0 18 19 1 0 19 16 1 0 19 20 2 0 14 21 2 0 4 17 1 0 9 22 1 0 11 24 1 0 M CHG 7 15 -1 18 -1 22 -1 23 1 24 -1 25 1 26 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 • H2O M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 20 M SMT 2 ^O-Na+ M SBV 2 20 0.7120 0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 24 25 M SBL 3 1 21 M SMT 3 O-Na+ M SBV 3 21 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149453 > ALDRICH > 340073 > FLUKA > 03630 > - > - > 16280147 $$$$ 31 27 0 0 0 0 0 0 0 0 1 V2000 2.9522 -0.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 0.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 -0.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 0.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 2.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 1.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 1.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -0.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 0.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7041 -0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4176 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -2.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -1.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 1.5106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 0.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 1.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 1.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 1.4676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 0.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 5 6 1 0 6 8 1 0 6 7 1 0 7 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 2 0 12 14 1 0 4 15 1 0 15 16 1 0 15 17 1 0 16 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 2 0 18 23 2 0 24 25 1 0 24 26 1 0 24 27 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 • H2O M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 24 25 26 27 28 29 30 31 M SMT 2 • 2NH3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150463 > ALDRICH > 330507 > - > - > - > - > 16280147 $$$$ 23 19 0 0 0 0 0 0 0 0 1 V2000 -6.0248 1.4305 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0850 -0.3094 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9948 1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 2.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -1.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 -2.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 0.5005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3248 -1.3894 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9749 1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 0.4905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -0.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 0.4093 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 4.3397 -0.4303 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.0798 -1.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150803 > ALDRICH > 359610 > - > - > - > - > 16280147 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 2 12 2 0 0 0 5 13 1 0 0 0 4 14 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 19 21 2 0 0 0 18 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004286 > ALDRICH > 158135 > - > - > - > - > 16280147 $$$$ 25 20 0 0 0 0 0 0 0 0 1 V2000 -1.5953 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 1.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 1.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 0.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -1.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 -0.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 0.2357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1902 -0.2708 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -4.5429 0.5795 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5945 -0.3382 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.9783 -0.6391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9190 -1.5564 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.1680 0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 1.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 0.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 1 0 4 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 1 10 1 0 10 11 1 0 10 12 1 0 11 13 1 0 12 14 1 0 14 15 2 0 13 16 2 0 8 17 1 0 13 19 1 0 14 21 1 0 23 24 1 0 24 25 1 0 M CHG 6 17 -1 18 1 19 -1 20 1 21 -1 22 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 16 M SMT 1 O-Na+ M SBV 1 16 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 19 20 M SBL 2 1 17 M SMT 2 ^O-Na+ M SBV 2 17 0.7135 -0.4084 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 21 22 M SBL 3 1 18 M SMT 3 O-Na+ M SBV 3 18 -0.7101 -0.4144 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 3 23 24 25 M SMT 4 • xH2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150694 > ALDRICH > 161535 > - > - > - > - > 16280147 $$$$ 34 30 0 0 0 0 0 0 0 0 1 V2000 8.7500 -4.7333 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -4.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -5.8125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7542 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -5.8125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8708 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7708 -6.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -8.2958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7542 -3.7417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3042 -7.3667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4708 -4.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -9.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -7.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 -7.4667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4708 -8.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -7.3667 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.7625 -7.7417 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.7042 -3.8375 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 9.1042 -8.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8167 -8.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -8.4667 0.0000 H 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 10 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 24 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 26 1 0 0 0 0 13 3 2 0 0 0 0 14 2 2 0 0 0 0 15 9 1 0 0 0 0 16 7 1 0 0 0 0 17 8 1 0 0 0 0 18 7 2 0 0 0 0 19 9 2 0 0 0 0 20 8 2 0 0 0 0 21 12 1 0 0 0 0 22 12 1 0 0 0 0 23 27 1 0 0 0 0 24 23 1 0 0 0 0 25 6 1 0 0 0 0 26 28 1 0 0 0 0 27 25 1 0 0 0 0 28 23 1 0 0 0 0 33 32 1 0 0 0 0 34 32 1 0 0 0 0 11 6 1 0 0 0 0 M CHG 6 15 -1 16 -1 17 -1 29 1 30 1 31 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150947 > ALDRICH > 32325 > - > - > - > - > 16280147 $$$$ 27 26 0 0 0 0 0 0 0 0 1 V2000 8.5042 -7.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -6.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 -7.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -7.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1625 -7.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3625 -8.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5750 -8.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5875 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 -8.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -8.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -9.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -9.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -5.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -5.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -6.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -8.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -8.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -6.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -9.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -9.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 7 5 1 1 0 0 0 6 4 1 6 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 13 2 0 0 0 0 17 12 2 0 0 0 0 18 14 2 0 0 0 0 19 15 2 0 0 0 0 20 14 1 0 0 0 0 21 12 1 0 0 0 0 22 13 1 0 0 0 0 23 15 1 0 0 0 0 24 6 1 0 0 0 0 25 7 1 0 0 0 0 26 24 1 0 0 0 0 27 26 1 0 0 0 0 27 25 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149243 > SIGMA-ALDRICH > 319945 > FLUKA > 32870 > - > - > 16280147 $$$$ 29 23 0 0 0 0 0 0 0 0 1 V2000 -1.3391 -0.3438 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6247 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 0.0687 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8043 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -1.5755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5163 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 2.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 0.8909 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2283 -1.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 -1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -2.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 -1.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 0.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 1.3005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7631 1.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 1.5125 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 3.0437 1.1043 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 -0.3079 -1.6242 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.9699 -0.5787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 0.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 1.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 0.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 1 2 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 G 24 0 • \n2\nH2O M CHG 6 8 -1 11 -1 19 -1 21 1 22 1 23 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 24 25 26 27 28 29 M SMT 1 • \n2\nH2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149672 > ALDRICH > 293415 > - > - > - > - > 16280147 $$$$ 26 23 0 0 0 0 0 0 0 0 1 V2000 3.6490 -2.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -2.9559 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -3.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 -2.9488 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7576 -2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 -4.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 -3.2488 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0682 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -2.9488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5879 -3.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 -3.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 -4.1509 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0290 -4.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0789 -2.1417 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.4227 -2.1417 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.6083 -4.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -4.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -4.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 8 9 2 0 0 0 0 4 10 2 0 0 0 0 11 6 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 19 21 2 0 0 0 0 24 25 1 0 0 0 0 1 2 1 0 0 0 0 24 26 1 0 0 0 0 M CHG 4 16 -1 20 -1 22 1 23 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03613601 > ALDRICH > 317810 > - > - > - > - > 16280147 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 3.9337 -7.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2337 -7.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 -8.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -6.4070 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0018 -7.8166 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3520 -8.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0475 -7.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -7.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -7.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 -6.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8156 -7.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 -8.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 -5.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -5.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 -7.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -5.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -7.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8156 -6.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -9.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -5.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 -6.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 -5.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -5.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -5.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -4.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 4 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 16 20 1 0 0 0 0 13 21 1 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 10 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004291 > FLUKA > 03780 > - > - > - > - > 16280147 $$$$ 23 19 0 0 0 0 0 0 0 0 1 V2000 -3.2151 0.2062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 2.0195 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.7603 -1.7617 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.6314 2.1914 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 11 1 0 0 0 14 13 1 0 0 0 15 12 1 0 0 0 16 15 1 0 0 0 2 17 2 0 0 0 15 18 2 0 0 0 13 19 2 0 0 0 9 20 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00148920 > FLUKA > 03668 > - > - > - > - > 16280147 $$$$ 26 19 0 0 0 0 0 0 0 0 1 V2000 4.5905 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 0.3458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4471 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -0.0667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3037 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 0.5514 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8662 1.7542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4471 -0.8917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3000 -0.0667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5167 -0.5000 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 7.9833 -0.4667 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 6.4833 -1.5917 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.1083 -1.5917 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.6949 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 0.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 2 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 G 25 0 • H2O G 26 0 • H2O M CHG 8 17 -1 18 -1 19 -1 20 -1 21 1 22 1 23 1 24 1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 1 25 M SMT 1 • H2O M SAL 2 1 26 M SMT 2 • H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150037 > SIGMA-ALDRICH > E4884 > FLUKA > 03685 > - > - > 16280147 $$$$ 23 21 0 0 0 0 0 0 0 0 1 V2000 -2.5143 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -0.2349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -0.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 0.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 2.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 2.2917 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 0.6314 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8715 -0.6061 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.3709 -0.6033 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0136 -1.8408 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 8 10 1 0 0 0 1 11 2 0 0 0 3 12 1 0 0 0 6 13 1 0 0 0 14 12 1 0 0 0 15 13 1 0 0 0 16 15 2 0 0 0 15 17 1 0 0 0 14 18 2 0 0 0 10 19 1 0 0 0 19 17 1 0 0 0 1 20 1 0 0 0 14 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 20 M SMT 1 ^O-K+ M SBV 1 20 -7.2675 4.3954 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 21 M SMT 2 O-K+ M SBV 2 21 -5.8386 4.3954 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054450 > FLUKA > 46094 > - > - > - > - > 16280147 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -2.1125 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 0.2042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4083 0.2208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4375 1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 6 20 1 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 21 1 0 0 0 0 16 3 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 4 1 0 0 0 0 20 15 1 0 0 0 0 21 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210039 > ALDRICH > 33267 > - > - > - > - > 16280147 $$$$ 27 21 0 0 0 0 0 0 0 0 1 V2000 4.8300 -3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 -3.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5292 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -3.1750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6505 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -2.5771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1701 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -3.7750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3104 -3.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -3.5896 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3104 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -2.4667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3104 -1.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 -4.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -4.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -4.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -4.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -2.4333 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.3875 -3.7458 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.4583 -3.7125 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.4292 -2.5250 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 5 4 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 10 1 0 0 0 0 12 1 1 0 0 0 0 13 12 1 0 0 0 0 14 6 1 0 0 0 0 15 14 1 0 0 0 0 14 16 2 0 0 0 0 8 17 2 0 0 0 0 10 18 2 0 0 0 0 12 19 2 0 0 0 0 20 3 1 0 0 0 0 4 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 2 1 1 0 0 0 0 M CHG 8 9 -1 11 -1 13 -1 15 -1 24 1 25 1 26 1 27 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150025 > ALDRICH > E26290 > FLUKA > 03701 > - > - > 16280147 $$$$ 34 35 0 0 0 0 0 0 0 0 1 V2000 1.3965 -7.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -8.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -7.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -7.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -6.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -7.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -6.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -7.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 -6.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -7.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4171 -6.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1296 -7.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 -6.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8450 -5.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1283 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -5.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -5.8368 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1250 -7.8708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4082 -8.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 -8.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 -5.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -5.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5539 -7.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2661 -8.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5585 -7.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 -9.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 -9.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1158 -9.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -4.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -4.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -5.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 -5.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -6.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 16 1 0 0 0 0 5 17 1 0 0 0 0 12 18 1 0 0 0 0 1 2 2 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 18 20 1 0 0 0 0 3 4 2 0 0 0 0 17 21 1 0 0 0 0 4 5 1 0 0 0 0 17 22 1 0 0 0 0 5 6 2 0 0 0 0 20 23 1 0 0 0 0 1 6 1 0 0 0 0 23 24 1 0 0 0 0 4 7 1 0 0 0 0 23 25 2 0 0 0 0 7 8 1 0 0 0 0 19 26 1 0 0 0 0 8 9 1 0 0 0 0 26 27 1 0 0 0 0 9 10 1 0 0 0 0 26 28 2 0 0 0 0 10 11 1 0 0 0 0 21 29 1 0 0 0 0 11 12 2 0 0 0 0 29 30 2 0 0 0 0 12 13 1 0 0 0 0 29 31 1 0 0 0 0 13 14 2 0 0 0 0 22 32 1 0 0 0 0 14 15 1 0 0 0 0 32 33 1 0 0 0 0 15 16 2 0 0 0 0 32 34 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036255 > FLUKA > 14510 > - > - > - > - > 16280147 $$$$ 22 19 0 0 0 0 0 0 0 0 1 V2000 -1.2541 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 1.0313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6038 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -1.4437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3183 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -1.0313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9686 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5519 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 1.4437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6830 0.3352 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.6401 -0.6102 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 1 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00078215 > FLUKA > 03650 > - > - > - > - > 16280147 $$$$ 22 18 0 0 0 0 0 0 0 0 1 V2000 -2.0764 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7909 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 1.0313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0656 1.5898 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.2104 0.2062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2198 0.3008 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.6474 -2.2687 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9102 -1.6758 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 2 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 10 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043341 > SIGMA > H2378 > - > - > - > - > 16280147 $$$$