14 11 0 0 0 0 0 0 0 0 1 V2000 -6.3596 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 1.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4096 0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 1.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 0.0317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 0.3847 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4096 0.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151031 > ALDRICH > 138460 > - > - > - > - > 16247248 $$$$ 46 48 0 0 1 0 0 0 0 0 1 V2000 5.0875 -6.4500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.9125 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -7.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3708 -6.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -7.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -5.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5208 -5.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -6.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -5.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -4.7917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3750 -8.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -5.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -7.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -3.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1625 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -6.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 18 13 1 6 0 0 0 14 1 2 0 0 0 0 15 1 2 0 0 0 0 16 18 1 0 0 0 0 17 4 1 0 0 0 0 18 34 1 0 0 0 0 19 10 2 0 0 0 0 20 11 2 0 0 0 0 21 16 2 0 0 0 0 22 11 1 0 0 0 0 23 10 1 0 0 0 0 24 16 1 0 0 0 0 25 6 1 0 0 0 0 26 7 1 0 0 0 0 27 22 1 0 0 0 0 29 8 1 0 0 0 0 30 27 1 0 0 0 0 31 28 1 0 0 0 0 32 12 1 0 0 0 0 33 12 1 0 0 0 0 34 40 1 0 0 0 0 35 23 1 0 0 0 0 36 30 1 0 0 0 0 37 30 2 0 0 0 0 38 31 1 0 0 0 0 39 31 1 0 0 0 0 40 35 1 0 0 0 0 41 37 1 0 0 0 0 42 36 2 0 0 0 0 43 39 1 0 0 0 0 44 38 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 3 8 2 0 0 0 0 12 9 1 0 0 0 0 45 41 2 0 0 0 0 46 44 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00237327 > FLUKA > 96970 > - > - > - > - > 16247248 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.0271 -3.8583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5467 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -3.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -2.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -3.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -3.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -3.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -4.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 -3.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -3.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -3.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -2.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063117 > FLUKA > 11020 > - > - > - > - > 16247248 $$$$ 43 44 0 0 1 0 0 0 0 0 1 V2000 4.5250 -6.8667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7000 -6.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -7.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -2.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -7.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -6.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -6.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -3.1625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2708 -6.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -5.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8458 -6.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 -1.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -2.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4292 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 10 1 0 0 0 0 9 7 2 0 0 0 0 15 10 1 6 0 0 0 11 1 2 0 0 0 0 12 1 2 0 0 0 0 13 5 2 0 0 0 0 14 15 1 0 0 0 0 15 30 1 0 0 0 0 16 6 2 0 0 0 0 17 8 2 0 0 0 0 18 14 2 0 0 0 0 19 8 1 0 0 0 0 20 6 1 0 0 0 0 21 14 1 0 0 0 0 22 9 1 0 0 0 0 23 19 1 0 0 0 0 24 4 1 0 0 0 0 26 5 1 0 0 0 0 27 23 1 0 0 0 0 28 7 1 0 0 0 0 29 25 1 0 0 0 0 30 37 1 0 0 0 0 31 20 1 0 0 0 0 32 22 1 0 0 0 0 33 27 2 0 0 0 0 34 27 1 0 0 0 0 35 29 1 0 0 0 0 36 29 1 0 0 0 0 37 31 1 0 0 0 0 38 33 1 0 0 0 0 39 34 2 0 0 0 0 40 36 1 0 0 0 0 41 35 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 9 13 1 0 0 0 0 42 38 2 0 0 0 0 43 41 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00057997 > FLUKA > 96918 > - > - > - > - > 16247248 $$$$ 19 18 0 0 1 0 0 0 0 0 1 V2000 1.0754 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 2.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 0.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 2.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 0.1483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 2 4 1 0 3 5 1 0 2 6 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 9 11 2 0 1 12 1 1 12 18 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 13 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042632 > ALDRICH > 408484 > - > - > - > - > 16247248 $$$$ 26 26 0 0 1 0 0 0 0 0 1 V2000 -3.9849 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -1.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 0.6181 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 0.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 0.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 0.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 1.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 1.8528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -0.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 6 9 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 20 22 2 0 0 0 19 23 1 1 0 0 14 24 2 0 0 0 2 25 1 0 0 0 25 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 25 M SMT 1 ^OCH3 M SBV 1 25 -9.3971 4.9513 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00057846 > FLUKA > 75137 > - > - > - > - > 16247248 $$$$ 43 46 0 0 1 0 0 0 0 0 1 V2000 3.8471 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -4.3507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8471 -3.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -3.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -4.3392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -7.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -7.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -8.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -7.9260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -8.6393 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.9098 -8.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 -8.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -9.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3223 -9.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 -9.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 -8.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 -7.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3223 -7.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -7.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -10.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5601 -7.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 -1.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -2.5713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4943 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -3.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -3.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -4.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1793 -8.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8914 -8.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 6 40 1 0 0 0 0 19 42 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 1 0 0 0 1 7 1 0 0 0 0 7 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 14 17 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 1 0 0 0 0 25 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 25 33 1 0 0 0 0 26 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 27 37 1 0 0 0 0 28 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 42 43 1 0 0 0 0 G 40 6 Fmoc G 42 19 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 M SAL 1 2 40 41 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 0.8700 -0.7100 M SAL 2 2 42 43 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 -0.6200 -0.0500 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065616 > FLUKA > 03591 > - > - > - > - > 16247248 $$$$ 32 34 0 0 1 0 0 0 0 0 1 V2000 3.8471 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -4.3507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8471 -3.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -3.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -4.3392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -7.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -7.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -8.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -7.9260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.3375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0547 -7.5471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0355 -6.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 -1.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -2.5713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4943 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -3.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -3.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -3.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -4.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 1 0 0 0 1 7 1 0 0 0 0 7 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 6 31 1 0 0 0 0 12 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 13 15 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 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 6 Fmoc M CHG 2 13 1 14 -1 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 10 M SMT 1 Fmoc M SBV 1 10 0.8700 -0.7100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065617 > FLUKA > 47527 > - > - > - > - > 16247248 $$$$ 29 29 0 0 1 0 0 0 0 0 1 V2000 3.9902 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -1.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9902 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 -0.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -3.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -4.3087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -5.7383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 -5.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -4.3116 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.0530 -4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 -3.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -3.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 -5.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 -5.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 -4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 -3.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 -3.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5282 -4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -0.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -0.3158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3888 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 0.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 9 8 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 12 13 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 14 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 14 21 1 0 0 0 0 19 22 1 0 0 0 0 6 28 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 1 0 0 0 7 1 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 23 28 1 0 0 0 0 G 28 6 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 23 24 25 26 27 28 29 M SBL 1 1 17 M SMT 1 Boc M SBV 1 17 0.6000 -0.7400 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038260 > FLUKA > 15184 > - > - > - > - > 16247248 $$$$ 36 37 0 0 1 0 0 0 0 0 1 V2000 0.3316 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.6187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -0.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 -0.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 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 7 9 2 0 0 0 6 10 1 1 0 0 1 11 2 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 16 12 1 0 0 0 17 16 1 0 0 0 18 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 16 2 0 0 0 17 22 1 0 0 0 21 23 1 0 0 0 20 24 1 0 0 0 18 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 19 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 10 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 36 2 0 0 0 30 35 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 30 31 32 33 34 35 36 M SBL 1 1 31 M SMT 1 Boc M SBV 1 31 -7.7735 3.3258 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236821 > FLUKA > 15038 > - > - > - > - > 16247248 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 3.8208 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -7.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -6.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -6.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1083 -6.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 -6.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -6.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 6 9 1 1 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063116 > FLUKA > 11017 > SIGMA > A2646 > - > - > 16247248 $$$$ 41 44 0 0 1 0 0 0 0 0 1 V2000 -1.4859 0.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 0.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 0.2578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 -0.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 1.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5953 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -0.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 2 0 11 12 1 0 7 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 16 18 2 0 15 19 1 1 20 14 1 0 21 2 1 0 1 21 1 0 21 22 2 0 1 23 1 0 23 20 1 0 9 24 1 0 19 40 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 25 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 26 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 27 37 1 0 28 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 M SAL 1 2 40 41 M SBL 1 1 25 M SMT 1 Fmoc M SBV 1 25 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00153352 > FLUKA > 47573 > - > - > - > - > 16247248 $$$$ 25 24 0 0 1 0 0 0 0 0 1 V2000 -0.9872 -4.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -3.8918 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -1.9679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9274 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -2.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 -1.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -1.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 -1.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 -1.9366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 -1.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -3.0875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.7871 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -3.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -3.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -2.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -2.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 24 5 1 0 0 0 0 4 6 1 1 0 0 0 5 7 2 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 6 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 14 21 2 0 0 0 0 14 22 2 0 0 0 0 18 23 1 0 0 0 0 15 14 1 0 0 0 0 24 25 1 0 0 0 0 G 24 5 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 4 M SMT 1 OCH3 M SBV 1 4 -0.5100 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012578 > SIGMA > T4626 > - > - > - > - > 16247248 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 3.5699 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2084 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8579 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -0.2027 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 3 8 1 1 0 0 6 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 -7.9243 4.0460 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007033 > ALDRICH > N10403 > FLUKA > 72750 > - > - > 16247248 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 -2.8579 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 10 2 0 0 0 8 11 2 0 0 0 7 12 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002635 > SIGMA-ALDRICH > A5006 > FLUKA > 11009 > SIGMA > A8094 > 16247248 $$$$ 39 40 0 0 1 0 0 0 0 0 1 V2000 3.6389 -6.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 -5.8107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9264 -4.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 -4.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -4.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -6.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 -7.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 -7.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 -8.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 -8.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 -9.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 -8.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -8.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -9.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2015 -8.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 -6.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 -5.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0485 -6.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -7.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -7.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 -9.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -9.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -9.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -9.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 -10.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -8.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -8.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -8.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -9.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -9.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -6.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -7.4227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0093 -8.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -6.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -8.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -7.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -7.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 17 1 0 0 0 0 9 8 1 0 0 0 0 11 23 1 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 10 11 2 0 0 0 0 24 25 1 0 0 0 0 10 12 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 23 27 2 0 0 0 0 13 14 2 0 0 0 0 26 28 2 0 0 0 0 6 38 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 13 15 1 0 0 0 0 30 31 1 0 0 0 0 1 2 1 0 0 0 0 31 32 2 0 0 0 0 32 26 1 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 16 17 1 0 0 0 0 3 4 2 0 0 0 0 17 18 2 0 0 0 0 3 5 1 0 0 0 0 18 19 1 0 0 0 0 2 6 1 6 0 0 0 19 20 2 0 0 0 0 7 1 1 0 0 0 0 20 21 1 0 0 0 0 7 8 1 0 0 0 0 21 22 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 38 39 2 0 0 0 0 33 38 1 0 0 0 0 G 38 6 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 33 34 35 36 37 38 39 M SBL 1 1 14 M SMT 1 Boc M SBV 1 14 0.0000 0.8300 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236824 > FLUKA > 15493 > - > - > - > - > 16247248 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 3.8208 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -7.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -6.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -6.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1083 -6.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 -6.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -6.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 6 9 1 1 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063116 > FLUKA > 11015 > SIGMA > A2646 > - > - > 16247248 $$$$ 46 50 0 0 1 0 0 0 0 0 1 V2000 -0.8512 0.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 0.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 0.4478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 -0.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 1.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 1.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -0.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 1.6825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5181 -0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 -1.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 -2.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 -0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6800 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2301 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 -0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 2.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -0.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -1.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 2 0 11 12 1 0 7 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 16 18 2 0 15 19 1 6 20 14 1 0 21 2 1 0 1 21 1 0 21 22 2 0 1 23 1 0 23 20 1 0 8 24 1 0 24 25 1 0 25 26 1 0 26 9 1 0 25 27 1 0 25 28 1 0 10 29 1 0 19 45 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 30 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 30 38 1 0 31 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 32 42 1 0 33 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 M SAL 1 2 45 46 M SBL 1 1 31 M SMT 1 Fmoc M SBV 1 31 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00237010 > FLUKA > 47348 > - > - > - > - > 16247248 $$$$ 58 63 0 0 1 0 0 0 0 0 1 V2000 0.6605 0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 2.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 1.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 1.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 2.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 2.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 2.8496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 3.6652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 2.8308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 1.1809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 0.3653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 1.8731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 0.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -1.5376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -2.7711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 -2.7618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -2.5289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -3.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 -1.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -2.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -3.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 -0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -3.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 3.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 1.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 2.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 3.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 2 5 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 11 2 0 0 0 11 6 1 0 0 0 11 12 1 0 0 0 10 13 1 0 0 0 9 14 1 0 0 0 8 15 1 0 0 0 7 16 1 0 0 0 6 5 1 0 0 0 3 17 1 0 0 0 3 1 1 0 0 0 1 18 1 0 0 0 1 19 1 1 0 0 17 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 27 1 0 0 0 33 34 1 0 0 0 30 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 31 1 0 0 0 29 38 1 0 0 0 32 39 1 0 0 0 36 40 1 0 0 0 36 41 1 0 0 0 42 43 2 0 0 0 42 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 2 0 0 0 48 49 1 0 0 0 49 50 2 0 0 0 50 46 1 0 0 0 49 51 1 0 0 0 51 52 2 0 0 0 52 53 1 0 0 0 53 54 2 0 0 0 54 50 1 0 0 0 47 55 1 0 0 0 55 56 2 0 0 0 56 57 1 0 0 0 57 58 2 0 0 0 58 48 1 0 0 0 18 42 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 M SAL 1 2 57 58 M SBL 1 1 63 M SMT 1 ^Fmoc M SBV 1 63 -8.3993 8.4560 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00237040 > FLUKA > 89048 > - > - > - > - > 16247248 $$$$ 13 11 0 0 1 0 0 0 0 0 1 V2000 0.7120 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.1022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 1.1420 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 6 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012620 > FLUKA > 11050 > SIGMA > A6757 > - > - > 16247248 $$$$ 43 46 0 0 1 0 0 0 0 0 1 V2000 -1.1300 0.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 0.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 0.4478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -0.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 1.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 -2.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 1.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -0.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 1.6825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8931 -0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 -0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 2.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 -0.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -1.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2393 -1.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9513 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 2 0 11 12 1 0 10 13 1 0 7 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 17 19 2 0 16 20 1 1 21 15 1 0 22 2 1 0 1 22 1 0 22 23 2 0 1 24 1 0 24 21 1 0 20 40 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 25 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 26 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 27 37 1 0 28 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 9 42 1 0 42 43 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 M SAL 1 2 40 41 M SBL 1 1 25 M SMT 1 Fmoc M SBV 1 25 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 45 M SMT 2 ^OCH3 M SBV 2 45 0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043098 > FLUKA > 47632 > - > - > - > - > 16247248 $$$$ 38 38 0 0 1 0 0 0 0 0 1 V2000 -2.0902 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -0.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 0.2077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 1.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4851 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -1.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 -0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4851 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 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 7 9 2 0 0 0 6 10 1 6 0 0 1 11 2 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 16 12 1 0 0 0 17 16 1 0 0 0 18 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 16 2 0 0 0 17 22 1 0 0 0 21 23 1 0 0 0 19 24 1 0 0 0 10 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 2 0 0 0 25 30 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 32 1 0 0 0 36 38 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 25 26 27 28 29 30 31 M SBL 1 1 25 M SMT 1 Boc M SBV 1 25 -9.2070 3.1296 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236820 > FLUKA > 15545 > - > - > - > - > 16247248 $$$$ 22 22 0 0 1 0 0 0 0 0 1 V2000 5.1407 -7.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 -7.2441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5697 -7.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2841 -7.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -6.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -5.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 -5.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -5.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 -5.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6319 -5.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 -5.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0608 -5.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0608 -4.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3464 -4.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6319 -4.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -8.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -7.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 -7.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -7.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -7.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -8.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 2 0 0 0 0 17 1 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 20 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001762 > ALDRICH > 162639 > FLUKA > 95930 > - > - > 16247248 $$$$ 29 29 0 0 1 0 0 0 0 0 1 V2000 -0.3032 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -0.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 0.2077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 1.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6981 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -1.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 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 7 9 2 0 0 0 6 10 1 1 0 0 1 11 2 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 16 12 1 0 0 0 17 16 1 0 0 0 18 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 16 2 0 0 0 19 22 1 0 0 0 10 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 29 2 0 0 0 23 28 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 23 24 25 26 27 28 29 M SBL 1 1 23 M SMT 1 Boc M SBV 1 23 -7.2052 3.0866 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065557 > FLUKA > 15506 > - > - > - > - > 16247248 $$$$ 17 15 0 0 1 0 0 0 0 0 1 V2000 0.3322 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 0.2048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6666 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3786 -0.2063 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3786 0.2275 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 2 1 1 0 0 0 2 3 2 0 0 0 1 4 1 1 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 10 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -6.5121 2.3855 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 14 15 16 M SBL 2 1 13 M SMT 2 ^NO2 M SBV 2 13 -7.5826 3.0021 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039052 > FLUKA > 72760 > SIGMA > N5751 > - > - > 16247248 $$$$ 29 31 0 0 1 0 0 0 0 0 1 V2000 9.4292 -7.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.5667 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -9.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -8.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8167 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -1.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3042 2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -5.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2250 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7792 -10.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -10.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2792 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -10.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2375 -9.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4917 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -9.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 6 1 0 0 0 0 9 11 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 6 2 0 0 0 0 15 9 2 0 0 0 0 16 24 1 0 0 0 0 17 7 1 0 0 0 0 18 9 1 0 0 0 0 19 2 1 0 0 0 0 20 3 1 0 0 0 0 21 4 1 0 0 0 0 22 5 1 0 0 0 0 11 23 1 1 0 0 0 24 25 1 0 0 0 0 25 23 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 22 2 0 0 0 0 29 21 2 0 0 0 0 3 2 1 0 0 0 0 19 27 2 0 0 0 0 26 20 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051770 > ALDRICH > 459305 > FLUKA > 47589 > - > - > 16247248 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 -5.6349 -1.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -1.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -1.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -3.6749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -3.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 0.7349 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 3.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 4.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 3.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 6 0 0 0 7 12 1 1 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00035001 > FLUKA > 95936 > - > - > - > - > 16247248 $$$$ 52 56 0 0 1 0 0 0 0 0 1 V2000 -0.1375 0.1167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5792 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -3.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3000 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -0.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6875 1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -1.7083 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7458 -2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 17 1 2 0 0 0 0 18 10 2 0 0 0 0 19 1 2 0 0 0 0 20 24 1 0 0 0 0 21 45 1 1 0 0 0 22 11 2 0 0 0 0 23 15 1 0 0 0 0 24 13 1 0 0 0 0 25 13 2 0 0 0 0 26 15 2 0 0 0 0 27 11 1 0 0 0 0 28 23 1 0 0 0 0 29 14 1 0 0 0 0 30 28 1 0 0 0 0 31 41 2 0 0 0 0 32 34 1 0 0 0 0 33 4 1 0 0 0 0 34 31 1 0 0 0 0 35 7 1 0 0 0 0 36 6 1 0 0 0 0 37 9 1 0 0 0 0 38 8 1 0 0 0 0 39 30 1 0 0 0 0 40 30 2 0 0 0 0 41 40 1 0 0 0 0 42 39 2 0 0 0 0 43 10 1 0 0 0 0 44 12 1 0 0 0 0 45 48 1 0 0 0 0 46 27 1 0 0 0 0 47 29 1 0 0 0 0 48 46 1 0 0 0 0 49 38 2 0 0 0 0 50 49 1 0 0 0 0 51 52 1 0 0 0 0 52 37 2 0 0 0 0 14 12 2 0 0 0 0 31 42 1 0 0 0 0 6 7 1 0 0 0 0 35 51 2 0 0 0 0 50 36 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00801225 > FLUKA > 47664 > - > - > - > - > 16247248 $$$$ 22 21 0 0 1 0 0 0 0 0 1 V2000 2.1273 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 1.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -0.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 1.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 0.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -1.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 0.5644 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8418 1.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 0.1533 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 1 8 1 1 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 8 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 2 0 0 0 13 18 1 0 0 0 12 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 -6.6383 3.9718 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 20 21 22 M SBL 2 1 19 M SMT 2 ^NO2 M SBV 2 19 -7.3528 4.3843 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065556 > FLUKA > 15470 > - > - > - > - > 16247248 $$$$ 39 42 0 0 1 0 0 0 0 0 1 V2000 -1.4859 0.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 0.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 0.2578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 -0.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 1.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5953 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -0.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 2 0 13 12 1 0 14 13 1 0 15 14 1 0 14 16 2 0 13 17 1 1 18 12 1 0 19 2 1 0 1 19 1 0 19 20 2 0 1 21 1 0 21 18 1 0 9 22 1 0 17 38 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 23 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 24 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 25 35 1 0 26 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 M SAL 1 2 38 39 M SBL 1 1 23 M SMT 1 Fmoc M SBV 1 23 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063331 > FLUKA > 47534 > - > - > - > - > 16247248 $$$$ 33 33 0 0 1 0 0 0 0 0 1 V2000 11.0500 -4.8042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6000 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -3.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3333 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -5.6292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0375 -3.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7625 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -7.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -3.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -4.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -6.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6208 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -7.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -4.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -5.7792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 8 5 1 6 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 3 2 0 0 0 0 11 19 1 0 0 0 0 12 2 2 0 0 0 0 13 4 2 0 0 0 0 14 2 1 0 0 0 0 15 27 1 0 0 0 0 16 6 2 0 0 0 0 17 6 1 0 0 0 0 18 3 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 14 1 0 0 0 0 22 17 2 0 0 0 0 23 16 1 0 0 0 0 25 21 1 0 0 0 0 26 8 1 0 0 0 0 27 30 1 0 0 0 0 28 25 1 0 0 0 0 29 25 2 0 0 0 0 30 26 1 0 0 0 0 31 29 1 0 0 0 0 32 28 2 0 0 0 0 33 32 1 0 0 0 0 22 20 1 0 0 0 0 33 31 2 0 0 0 0 M CHG 2 1 1 7 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00056108 > FLUKA > 95939 > - > - > - > - > 16247248 $$$$ 37 37 0 0 1 0 0 0 0 0 1 V2000 4.7750 -8.2167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6000 -8.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -8.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -7.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -8.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -9.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -3.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -7.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -6.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3125 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -8.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -6.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5083 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -9.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 -3.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9833 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -6.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 11 1 0 0 0 0 9 17 1 0 0 0 0 10 1 2 0 0 0 0 11 5 2 0 0 0 0 12 1 2 0 0 0 0 13 9 1 0 0 0 0 14 6 2 0 0 0 0 15 9 2 0 0 0 0 16 6 1 0 0 0 0 17 33 1 0 0 0 0 18 13 1 0 0 0 0 19 8 1 0 0 0 0 20 18 1 0 0 0 0 21 27 1 0 0 0 0 17 22 1 6 0 0 0 23 4 1 0 0 0 0 25 20 2 0 0 0 0 26 20 1 0 0 0 0 27 26 2 0 0 0 0 28 25 1 0 0 0 0 29 5 1 0 0 0 0 30 7 1 0 0 0 0 31 21 1 0 0 0 0 32 16 1 0 0 0 0 33 36 1 0 0 0 0 34 19 1 0 0 0 0 35 31 1 0 0 0 0 36 32 1 0 0 0 0 37 24 1 0 0 0 0 7 8 2 0 0 0 0 28 21 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03095499 > FLUKA > 71106 > - > - > - > - > 16247248 $$$$ 23 22 0 0 1 0 0 0 0 0 1 V2000 0.0653 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 2.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 0.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -0.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 0.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 2.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 0.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 -2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 -0.4940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 1 8 1 1 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 8 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 13 14 15 16 17 18 19 20 21 22 M SBL 1 1 12 M SMT 1 Cbz M SBV 1 12 -8.1388 4.0492 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038946 > FLUKA > 95937 > - > - > - > - > 16247248 $$$$ 22 22 0 0 1 0 0 0 0 0 1 V2000 -0.0033 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 2.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 0.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -0.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 0.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 2.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 0.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 -2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -0.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 1 8 1 6 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 8 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 13 14 15 16 17 18 19 20 21 22 M SBL 1 1 12 M SMT 1 Cbz M SBV 1 12 -8.2074 4.0492 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063009 > FLUKA > 95925 > - > - > - > - > 16247248 $$$$ 17 14 0 0 1 0 0 0 0 0 1 V2000 5.1083 -4.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -4.1583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -4.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -4.5333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 -3.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1553 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1553 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1161 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 -3.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -3.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 -3.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1921 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 G 16 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 3 M SMT 1 OCH3 M SBV 1 3 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038948 > FLUKA > 11030 > - > - > - > - > 16247248 $$$$ 46 50 0 0 1 0 0 0 0 0 1 V2000 4.2263 -5.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -4.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 -3.7669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6388 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 -2.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 -3.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 -3.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -5.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 -6.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -7.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 -8.0528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 -7.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 -8.0528 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1632 -8.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 -8.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 -8.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1140 -8.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 -8.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3517 -8.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 -7.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1140 -7.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4892 -9.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2399 -9.0497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1510 -8.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0649 -9.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4547 -9.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 -9.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 -6.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3517 -6.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -7.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -7.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -6.3889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8015 -6.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -6.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 -6.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -7.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -8.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -8.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -8.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -7.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 -5.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -4.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -3.9762 0.0000 O 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 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 1 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 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 15 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 15 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 17 27 1 0 0 0 0 21 28 1 0 0 0 0 20 29 1 0 0 0 0 7 45 1 0 0 0 0 1 2 1 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 1 0 0 0 0 30 34 2 0 0 0 0 34 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 30 38 1 0 0 0 0 31 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 G 45 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 M SAL 1 2 45 46 M SBL 1 1 30 M SMT 1 Fmoc M SBV 1 30 0.6900 0.7200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00235804 > FLUKA > 47349 > SIGMA > F8916 > - > - > 16247248 $$$$ 20 18 0 0 1 0 0 0 0 0 1 V2000 1.5901 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 0.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 1.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 0.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -0.8729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 1 8 1 1 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 8 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 2 0 0 0 13 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 -7.1756 3.9740 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063594 > FLUKA > 15063 > - > - > - > - > 16247248 $$$$