14 13 0 0 1 0 0 0 0 0 1 V2000 6.9971 -6.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7115 -6.6851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4260 -6.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 -6.6851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7031 -7.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1405 -6.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4260 -5.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 -6.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -6.1482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3657 -6.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 -6.1482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -5.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -6.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -7.3829 0.0000 O 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 1 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 2 5 1 6 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 6 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 4 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002610 > ALDRICH > 285463 > FLUKA > 30210 > - > - > 16247389 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 -3.2151 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 2 12 2 0 0 0 3 13 1 1 0 0 8 14 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064228 > ALDRICH > C122009 > FLUKA > 30200 > SIGMA > C8755 > 16247389 $$$$ 10 8 0 0 1 0 0 0 0 0 1 V2000 0.7266 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -1.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1555 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -1.0232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -0.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 -2.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -1.0404 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -1.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 9 10 1 0 0 0 0 G 9 0 • HCl G 7 3 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 9 10 M SDI 1 4 4.6300 -1.6100 4.6300 -0.5700 M SMT 1 • HCl M SAL 2 2 7 8 M SBL 2 1 4 M SDI 2 4 2.7300 -1.3300 2.5200 -0.9700 M SMT 2 OCH3 M SBV 2 4 -0.7100 -0.4100 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038985 > ALDRICH > 410209 > FLUKA > 30160 > - > - > 16247389 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 7.3292 -6.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -6.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -5.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -5.2107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9914 -5.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -5.2107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 -4.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -5.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -6.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -5.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 -5.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 6 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012631 > ALDRICH > C121908 > FLUKA > 30100 > - > - > 16247389 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 -0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 1 0 0 0 2 5 1 1 0 0 3 6 1 0 0 0 3 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064306 > ALDRICH > 168149 > FLUKA > 30090 > SIGMA > C7352 > 16247389 $$$$ 43 48 0 0 1 0 0 0 0 0 1 V2000 3.4231 -7.9381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8356 -7.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -6.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -7.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -8.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -9.3676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -10.0809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8387 -7.3537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -8.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -7.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -8.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -8.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -7.6121 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1369 -6.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 -6.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -7.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 -7.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -8.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 -8.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 -8.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -6.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -5.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -5.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -5.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -9.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -10.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -10.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -10.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -10.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -11.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 -11.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -11.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 -10.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 -10.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -9.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -8.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -9.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -11.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -11.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 -12.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 -11.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -10.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 7 26 1 0 0 0 0 1 2 1 0 0 0 0 7 27 1 0 0 0 0 2 3 2 0 0 0 0 7 28 1 0 0 0 0 2 4 1 0 0 0 0 28 29 2 0 0 0 0 1 5 1 0 0 0 0 29 30 1 0 0 0 0 5 6 1 0 0 0 0 30 31 2 0 0 0 0 6 7 1 0 0 0 0 31 32 1 0 0 0 0 1 8 1 6 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 8 9 1 0 0 0 0 26 34 2 0 0 0 0 9 10 1 0 0 0 0 34 35 1 0 0 0 0 9 11 2 0 0 0 0 35 36 2 0 0 0 0 10 12 1 0 0 0 0 36 37 1 0 0 0 0 12 13 1 0 0 0 0 37 38 2 0 0 0 0 38 26 1 0 0 0 0 13 14 1 0 0 0 0 27 39 2 0 0 0 0 14 15 2 0 0 0 0 39 40 1 0 0 0 0 15 16 1 0 0 0 0 40 41 2 0 0 0 0 16 17 2 0 0 0 0 41 42 1 0 0 0 0 13 17 1 0 0 0 0 42 43 2 0 0 0 0 43 27 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151922 > FLUKA > 08503 > - > - > - > - > 16247389 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 -0.3549 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 0.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 2.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.9749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 1 4 1 1 2 5 2 0 3 6 1 0 2 7 1 0 7 8 1 0 4 14 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 9 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -0.7121 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 9 10 11 12 13 14 15 M SBL 2 1 8 M SMT 2 Boc M SBV 2 8 -0.7121 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799495 > ALDRICH > 467154 > - > - > - > - > 16247389 $$$$ 23 24 0 0 1 0 0 0 0 0 1 V2000 7.0292 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9625 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -5.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -6.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -4.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -6.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -8.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -7.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -9.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -8.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 3 1 6 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 12 2 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 15 1 0 0 0 0 19 14 2 0 0 0 0 20 16 1 0 0 0 0 21 17 2 0 0 0 0 22 18 2 0 0 0 0 23 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00671699 > ALDRICH > 530166 > - > - > - > - > 16247389 $$$$ 20 17 0 0 1 0 0 0 0 0 1 V2000 3.4562 -6.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -6.1482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0272 -6.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -6.1482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -5.3171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -7.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -4.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 -4.0774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5958 -3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -5.3191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 -3.6629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -4.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5936 -2.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 -6.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -5.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -5.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -6.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -6.3375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 6 0 0 0 9 12 2 0 0 0 0 4 10 1 0 0 0 0 2 5 1 1 0 0 0 9 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 17 18 1 0 0 0 0 1 4 1 0 0 0 0 3 6 2 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012490 > ALDRICH > 857327 > FLUKA > 30250 > - > - > 16247389 $$$$ 22 22 0 0 1 0 0 0 0 0 1 V2000 5.4555 -5.3796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8680 -4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 -3.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 -4.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8666 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 -6.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -4.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -5.9630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8666 -7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 -7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1041 -8.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9291 -8.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3416 -7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9291 -6.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1041 -6.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -5.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -5.1960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3878 -4.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -5.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -4.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -5.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -4.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 1 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 8 21 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 16 21 1 0 0 0 0 G 21 8 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 10 M SMT 1 Boc M SBV 1 10 0.7000 -0.4000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038253 > FLUKA > 98920 > - > - > - > - > 16247389 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -0.3510 0.1991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -1.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 3 7 1 1 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 7 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______30498 > FLUKA > 30498 > - > - > - > - > 16247389 $$$$ 63 62 0 0 1 0 0 0 0 0 1 V2000 7.3262 -2.7850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8120 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8404 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -2.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8404 -1.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 -2.7850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 -2.7839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7606 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -2.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -2.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 -3.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -3.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -4.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -1.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -2.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 -3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 -3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -3.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 -3.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8333 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3409 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 -5.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -5.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 -5.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -5.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -5.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 -5.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -5.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 -5.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 -5.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 -5.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -5.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -5.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 -2.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 1 0 0 0 32 33 1 0 0 0 0 1 2 1 0 0 0 0 33 34 1 0 0 0 0 1 3 1 0 0 0 0 33 35 2 0 0 0 0 3 4 1 0 0 0 0 34 36 1 0 0 0 0 3 5 2 0 0 0 0 36 37 1 0 0 0 0 2 6 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 6 7 1 0 0 0 0 39 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 11 16 1 0 0 0 0 8 12 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 17 18 1 0 0 0 0 48 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 11 15 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 16 50 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00153468 > ALDRICH > 670820 > - > - > - > - > 16247389 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 4.6482 -3.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 -3.2254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0771 -3.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 -3.2254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 -2.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 -1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4896 -1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 -1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -3.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -3.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -3.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5036 -3.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 7 9 1 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 3 13 1 0 0 0 0 2 1 1 0 0 0 0 13 14 1 0 0 0 0 G 13 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 11 M SDI 1 4 6.6500 -3.5400 6.4400 -3.1800 M SMT 1 OCH3 M SBV 1 11 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040962 > ALDRICH > 434035 > - > - > - > - > 16247389 $$$$ 8 6 0 0 1 0 0 0 0 0 1 V2000 1.5333 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -1.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6792 -2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -3.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 -1.0708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 1.8542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 2 4 1 6 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 8 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012632 > FLUKA > 30110 > - > - > - > - > 16247389 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.8676 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -0.7019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0299 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0299 -0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008003 > ALDRICH > 115789 > - > - > - > - > 16247389 $$$$ 30 31 0 0 1 0 0 0 0 0 1 V2000 -3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 1 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 1 2 0 0 0 12 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 12 1 0 0 0 2 23 2 0 0 0 11 24 2 0 0 0 4 25 1 6 0 0 9 26 1 6 0 0 25 27 1 0 0 0 25 28 2 0 0 0 26 29 1 0 0 0 26 30 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063220 > FLUKA > 33562 > - > - > - > - > 16247389 $$$$ 12 9 0 0 1 0 0 0 0 0 1 V2000 5.7167 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.7708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7167 -7.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -4.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -5.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -8.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -8.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -8.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -8.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 2 4 1 1 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 8 2 1 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150051 > FLUKA > 30140 > SIGMA > C8005 > - > - > 16247389 $$$$ 36 37 0 0 1 0 0 0 0 0 1 V2000 4.7815 -6.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -5.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7815 -5.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -4.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -5.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 -5.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -7.2807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 -7.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 -7.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -8.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 -8.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2997 -7.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 -7.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5704 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2824 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2824 -5.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5704 -5.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 -5.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -5.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7012 -6.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4096 -6.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1255 -6.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1285 -5.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4155 -5.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 -7.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6312 -8.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -4.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -5.4278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8811 -6.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -4.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -6.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 -5.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -5.8535 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 2 0 0 0 0 3 5 1 0 0 0 0 15 20 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 19 20 1 0 0 0 0 2 6 1 6 0 0 0 19 21 1 0 0 0 0 1 7 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 7 8 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 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 28 29 1 0 0 0 0 9 14 1 0 0 0 0 12 28 1 0 0 0 0 6 35 1 0 0 0 0 15 16 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 35 36 2 0 0 0 0 30 35 1 0 0 0 0 G 28 12 OCH3 G 35 6 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 28 29 M SBL 1 1 29 M SMT 1 OCH3 M SBV 1 29 -0.6200 -0.0500 M SAL 2 7 30 31 32 33 34 35 36 M SBL 2 1 30 M SMT 2 Boc M SBV 2 30 0.5300 -0.6600 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066509 > FLUKA > 15463 > - > - > - > - > 16247389 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 -0.7157 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 2 0 2 5 1 1 1 6 1 0 7 5 1 0 8 7 1 0 7 9 2 0 3 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.7145 0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00237476 > FLUKA > 01042 > - > - > - > - > 16247389 $$$$ 32 35 0 0 0 0 0 0 0 0 1 V2000 6.2254 -10.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 -10.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 -9.5396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2311 -9.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6782 -8.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -10.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 -8.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7773 -10.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -10.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -9.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -10.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -11.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -11.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -10.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -5.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -6.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -6.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 -6.8557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2733 -6.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 -5.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -4.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -4.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -4.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6955 -6.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -7.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 -7.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 -8.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -8.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 -8.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 3 4 1 0 0 0 0 11 12 2 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 3 7 1 6 0 0 0 12 15 1 0 0 0 0 1 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 G 31 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 2 31 32 M SBL 1 1 15 M SMT 1 Fmoc M SBV 1 15 0.9200 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065634 > FLUKA > 47575 > - > - > - > - > 16247389 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 6.3999 -4.7086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3860 -3.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -3.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6672 -3.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1186 -5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1325 -5.9297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -5.0445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -6.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 -7.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -8.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -8.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1766 -8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -7.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 -3.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -4.1074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3753 -4.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 -3.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3722 -4.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -4.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 -5.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 -9.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 -9.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 7 20 1 0 0 0 0 12 22 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 22 23 1 0 0 0 0 G 20 7 Boc G 22 12 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 0.6400 -0.5500 M SAL 2 2 22 23 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 0.0000 0.6500 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038254 > FLUKA > 15439 > - > - > - > - > 16247389 $$$$ 26 28 0 0 1 0 0 0 0 0 1 V2000 -0.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 2 2 0 0 0 4 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 4 1 0 0 0 3 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 3 1 0 0 0 21 5 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 23 25 2 0 0 0 22 26 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002611 > ALDRICH > 164739 > FLUKA > 93450 > - > - > 16247389 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.1525 -7.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -6.6604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1525 -6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -5.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 -6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -6.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -7.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -7.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 -7.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -8.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -9.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -8.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 2 0 0 0 0 9 10 2 0 0 0 0 3 5 1 0 0 0 0 10 11 1 0 0 0 0 2 6 1 6 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002613 > ALDRICH > B19800 > FLUKA > 13310 > - > - > 16247389 $$$$ 33 36 0 0 1 0 0 0 0 0 1 V2000 4.5669 -5.7544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 -5.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -5.1770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5483 -5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -4.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2068 -5.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 -4.4607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -6.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 -6.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -5.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 -5.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -6.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -7.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -6.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -2.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -2.5581 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5914 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -3.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -3.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 -4.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 -4.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 3 4 1 0 0 0 0 11 12 2 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 3 7 1 6 0 0 0 12 15 1 0 0 0 0 1 8 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 G 32 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 M SAL 1 2 32 33 M SBL 1 1 2 M SMT 1 Fmoc M SBV 1 2 0.7500 0.0100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065635 > FLUKA > 47525 > - > - > - > - > 16247389 $$$$ 43 48 0 0 1 0 0 0 0 0 1 V2000 -0.2984 0.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2105 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 -0.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 1.1575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 0.6559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 0.3761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5677 -0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 3.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 2.6960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7648 2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 4.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 3.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 2.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 2.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 10 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 11 1 0 0 0 0 1 6 1 6 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 6 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 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 9 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 G 42 6 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 M SAL 1 2 42 43 M SBL 1 1 20 M SMT 1 Fmoc M SBV 1 20 -0.5300 -0.2800 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038538 > FLUKA > 47695 > - > - > - > - > 16247389 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 0.7132 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 1 0 0 3 6 2 0 0 0 7 8 1 0 0 0 8 1 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 5 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 15 20 1 0 0 0 14 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -6.9252 3.1983 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 22 23 24 M SBL 2 1 22 M SMT 2 NO2 M SBV 2 22 -6.2132 2.3762 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00153301 > FLUKA > 15554 > - > - > - > - > 16247389 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 -1.1768 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 1.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -0.5472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 0.2778 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 -0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -1.7793 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 3 5 2 0 2 6 1 6 7 1 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 15 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 16 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 27 1 0 18 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 6 30 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SAL 1 2 30 31 M SBL 1 1 34 M SMT 1 Fmoc M SBV 1 34 -0.7121 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02259496 > FLUKA > 18599 > - > - > - > - > 16247389 $$$$ 54 60 0 0 1 0 0 0 0 0 1 V2000 4.7726 -8.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 -7.4497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7726 -6.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 -6.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -6.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -7.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 -8.8793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 -6.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8353 -7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6547 -7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0643 -6.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6547 -6.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8353 -6.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -5.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 -5.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8895 -6.7364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 -8.1601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 -8.1630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -9.7084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6767 -10.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 -9.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -8.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -8.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -7.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -7.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -8.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -10.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -11.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -12.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -11.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -10.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -8.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -8.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -9.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -10.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -10.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -11.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -11.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -9.9801 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2102 -10.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -9.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -10.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -11.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -11.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -12.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 -12.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 -11.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -9.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -8.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -8.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 -7.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 9 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 20 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 20 32 1 0 0 0 0 21 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 21 37 1 0 0 0 0 7 19 1 0 0 0 0 6 53 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 6 0 0 0 7 1 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 38 46 1 0 0 0 0 39 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 40 50 1 0 0 0 0 41 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 G 19 7 Trt G 53 6 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 M SAL 1 4 34 35 36 37 M SBL 1 1 27 M SMT 1 Trt M SBV 1 27 -0.3200 0.8300 M SAL 2 15 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 M SAL 2 2 53 54 M SBL 2 1 28 M SMT 2 Fmoc M SBV 2 28 0.5900 0.6900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065639 > FLUKA > 47476 > - > - > - > - > 16247389 $$$$ 42 46 0 0 1 0 0 0 0 0 1 V2000 5.3601 -6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -5.3852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3601 -4.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -3.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 -4.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -5.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -6.8147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -4.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 -5.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 -5.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -4.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -3.2479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -3.2479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4770 -4.6719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -6.0956 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -6.0985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -6.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -7.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 -7.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 -8.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -8.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 -7.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -7.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -7.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -6.5489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5518 -6.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -6.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -7.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -7.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -8.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -7.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -7.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -5.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -5.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -4.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -4.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 9 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 6 41 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 G 41 6 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 M SAL 1 2 41 42 M SBL 1 1 22 M SMT 1 Fmoc M SBV 1 22 0.6900 -0.7500 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00237045 > FLUKA > 47445 > - > - > - > - > 16247389 $$$$ 42 41 0 0 1 0 0 0 0 0 1 V2000 7.0315 -2.4090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5511 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0707 -2.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5511 -1.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5119 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 -3.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 -2.4079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 -2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -2.1100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9355 -2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 -3.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -1.5162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 -2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1064 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6242 -2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -2.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -2.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2638 -4.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7844 -4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 -5.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 -4.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -4.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 -4.0632 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.2264 -3.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 -4.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 -4.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 -3.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -4.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -4.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 -5.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -3.9007 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5472 -3.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -3.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -4.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -5.0919 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 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 23 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 1 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 34 42 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043424 > FLUKA > 30230 > - > - > - > - > 16247389 $$$$ 41 42 0 0 1 0 0 0 0 0 1 V2000 3.9078 -8.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 -8.6332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2887 -7.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -7.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -7.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -8.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -9.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -8.5714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1155 -8.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 -8.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 -7.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -7.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -7.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -6.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6545 -5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2413 -5.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 -7.8650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6560 -7.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6573 -8.5665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4797 -5.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -6.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -5.0608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3352 -5.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 -4.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 -5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -5.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -4.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -4.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 -4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -3.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -6.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 -9.1832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5573 -8.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6802 -8.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 -9.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 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 4 5 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 21 28 2 0 0 0 0 29 31 2 0 0 0 0 27 30 2 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 29 30 1 0 0 0 0 31 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 14 22 1 6 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 G 2 1 cHx G 38 19 t-Bu M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 6 2 3 4 5 6 7 M SBL 1 1 7 M SMT 1 cHx M SBV 1 7 0.6200 -0.3300 M SAL 2 4 38 39 40 41 M SBL 2 1 13 M SMT 2 t-Bu M SBV 2 13 0.3900 0.6100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03095497 > FLUKA > 70620 > - > - > - > - > 16247389 $$$$ 40 43 0 0 1 0 0 0 0 0 1 V2000 -4.7368 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 -0.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -0.2559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -1.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 1.3912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 2.2148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 1.3912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -0.2559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -1.0795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 -1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -2.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 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 9 11 2 0 0 0 8 12 1 1 0 0 10 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 18 13 1 0 0 0 18 19 1 0 0 0 17 20 1 0 0 0 16 21 1 0 0 0 15 22 1 0 0 0 14 23 1 0 0 0 12 39 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 24 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 M SAL 1 2 39 40 M SBL 1 1 24 M SMT 1 Fmoc M SBV 1 24 -8.4586 6.4140 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065632 > FLUKA > 47439 > - > - > - > - > 16247389 $$$$ 13 13 0 0 1 0 0 0 0 0 1 V2000 4.8292 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -4.4083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0625 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -5.6708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -4.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -7.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -8.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 8 2 0 0 0 0 11 10 1 0 0 0 0 12 9 2 0 0 0 0 13 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01318758 > ALDRICH > 530190 > - > - > - > - > 16247389 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -1.3584 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 -0.7188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 1.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 0.1062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -1.3437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064552 > FLUKA > 30150 > - > - > - > - > 16247389 $$$$ 9 6 0 0 1 0 0 0 0 0 1 V2000 -2.4293 -0.2978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -0.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 0.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -1.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 1.1199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065606 > SIGMA-ALDRICH > C7880 > ALDRICH > C121800 > FLUKA > 30130 > 16247389 $$$$ 9 7 0 0 1 0 0 0 0 0 1 V2000 3.8215 -2.1437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -2.1437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3804 -1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 -1.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -2.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 -2.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -1.8314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 1 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064553 > FLUKA > 30120 > SIGMA > C7477 > - > - > 16247389 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 6 0 0 1 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066461 > FLUKA > 30095 > - > - > - > - > 16247389 $$$$ 33 35 0 0 1 0 0 0 0 0 1 V2000 6.1958 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -3.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6083 -2.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1958 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -0.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -0.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -4.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -0.9208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0375 -2.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -0.7875 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 6 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 13 6 2 0 0 0 0 14 8 1 0 0 0 0 15 6 1 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 18 14 1 0 0 0 0 19 11 2 0 0 0 0 20 11 1 0 0 0 0 21 10 2 0 0 0 0 22 10 1 0 0 0 0 23 12 2 0 0 0 0 24 12 1 0 0 0 0 25 22 2 0 0 0 0 26 19 1 0 0 0 0 27 20 2 0 0 0 0 28 23 1 0 0 0 0 29 24 2 0 0 0 0 30 21 1 0 0 0 0 31 29 1 0 0 0 0 32 27 1 0 0 0 0 33 25 1 0 0 0 0 31 28 2 0 0 0 0 32 26 2 0 0 0 0 33 30 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038251 > ALDRICH > 459313 > FLUKA > 15511 > - > - > 16247389 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 5.0500 -3.7083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -3.4083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -3.4094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0162 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -3.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1230 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -4.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 -2.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002609 > FLUKA > 20235 > SIGMA > B5890 > - > - > 16247389 $$$$ 28 27 0 0 1 0 0 0 0 0 1 V2000 1.4062 0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 1.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 0.4399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -0.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 0.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 1.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 0.4688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -0.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -1.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -1.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -1.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -1.4077 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 2 4 2 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 1 7 1 1 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 8 14 1 6 0 0 13 6 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 15 20 1 0 0 0 7 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 2 0 0 0 22 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 14 M SMT 1 ^Boc M SBV 1 14 -8.9787 5.1263 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 22 23 24 25 26 27 28 M SBL 2 1 21 M SMT 2 Boc M SBV 2 21 -8.2683 5.1258 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038250 > FLUKA > 15387 > - > - > - > - > 16247389 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 0.7132 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.1497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 1 0 0 3 6 2 0 0 0 7 8 1 0 0 0 8 1 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 5 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 15 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -6.9252 2.9370 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065567 > FLUKA > 15383 > - > - > - > - > 16247389 $$$$ 19 18 0 0 1 0 0 0 0 0 1 V2000 -2.8492 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 1.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 0.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.1505 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 1.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.6717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 8 12 1 1 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 2 0 0 0 13 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 -7.3180 7.1529 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038252 > FLUKA > 15376 > - > - > - > - > 16247389 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 1.4289 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 3 7 1 1 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004880 > FLUKA > 01039 > - > - > - > - > 16247389 $$$$ 34 35 0 0 1 0 0 0 0 0 1 V2000 3.3525 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 0.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 1.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 0.4137 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -0.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 0.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 1.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 0.4426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -0.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 -1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7815 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -0.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 -0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 0.4535 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 2 4 2 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 1 7 1 1 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 8 14 1 6 0 0 13 6 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 15 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 7 33 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 25 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 15 16 17 18 19 20 21 22 23 24 M SBL 1 1 14 M SMT 1 ^Cbz M SBV 1 14 -7.2361 5.8648 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 10 25 26 27 28 29 30 31 32 33 34 M SBL 2 1 25 M SMT 2 Cbz M SBV 2 25 -6.5268 5.8640 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022030 > FLUKA > 96080 > - > - > - > - > 16247389 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 6.3358 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -6.5271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3358 -5.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -5.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -5.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -6.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -7.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 6 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002612 > FLUKA > 66560 > SIGMA > M6626 > - > - > 16247389 $$$$ 33 35 0 0 1 0 0 0 0 0 1 V2000 2.6023 -3.6048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1219 -3.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 -3.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 -2.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -3.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -3.6048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -4.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -3.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -3.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -3.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -3.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -4.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -3.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 -3.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 -3.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 -2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 -2.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7164 -2.4069 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7164 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -2.7058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7284 -5.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 -4.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -4.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -5.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -4.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -4.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -3.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 18 21 1 0 0 0 0 7 32 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 1 0 0 0 6 8 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 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 G 21 18 NO2 G 32 7 Cbz M CHG 2 21 1 23 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 21 22 23 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -0.5200 -0.3000 M SAL 2 10 24 25 26 27 28 29 30 31 32 33 M SBL 2 1 11 M SMT 2 Cbz M SBV 2 11 -0.5100 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024660 > FLUKA > 96014 > - > - > - > - > 16247389 $$$$ 29 31 0 0 1 0 0 0 0 0 1 V2000 -1.3715 0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 0.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -0.5479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 0.2781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 0.2781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -0.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 2 6 1 1 7 1 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 13 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 14 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 15 25 1 0 16 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 6 28 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 M SAL 1 2 28 29 M SBL 1 1 31 M SMT 1 Fmoc M SBV 1 31 -0.7130 0.4116 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042617 > FLUKA > 47631 > - > - > - > - > 16247389 $$$$ 13 11 0 0 1 0 0 0 0 0 1 V2000 -3.7183 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 -0.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -1.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.8240 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 8 12 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077080 > FLUKA > 00320 > - > - > - > - > 16247389 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.2151 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 8 12 1 0 0 0 3 13 1 0 0 0 2 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00084652 > FLUKA > 30220 > - > - > - > - > 16247389 $$$$ 41 43 0 0 0 0 0 0 0 0 1 V2000 -2.2607 -0.1475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 2.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 2.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 1.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 3.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 3.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 2.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -1.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -3.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -2.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 -0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7357 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -1.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -1.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 0.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 1.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -1.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 0.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 5 1 0 2 4 1 0 1 5 1 0 2 6 2 0 3 7 1 6 4 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 10 13 1 0 12 14 1 0 13 14 2 0 1 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 16 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 16 1 0 18 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 18 1 0 17 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 17 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 35 40 2 0 38 41 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03095498 > FLUKA > 71104 > - > - > - > - > 16247389 $$$$ 29 31 0 0 1 0 0 0 0 0 1 V2000 -4.7368 -0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 1.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 -0.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -0.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 -0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 1.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -0.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 2.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -2.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 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 9 11 2 0 0 0 8 12 1 1 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 13 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0