28 28 0 0 1 0 0 0 0 0 1 V2000 -3.1590 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 -0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 0.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 0.8831 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 2 5 1 6 0 0 3 6 2 0 0 0 7 1 1 0 0 0 7 8 3 0 0 0 5 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 16 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 20 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 -10.1099 4.0542 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860891 > FLUKA > 09797 > - > - > - > - > 16276043 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.4536 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -0.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 6 11 2 0 9 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00030606 > ALDRICH > 407143 > - > - > - > - > 16276043 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004279 > ALDRICH > 131776 > FLUKA > 84532 > - > - > 16276043 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 3 6 2 0 1 7 1 0 7 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063103 > FLUKA > 05960 > - > - > - > - > 16276043 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 6 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004280 > FLUKA > 56781 > - > - > - > - > 16276043 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 2.6957 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -0.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -0.9235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -2.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -1.3360 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7877 -1.9891 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -4.7877 1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 8 2 1 0 0 0 2 3 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 5 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 10 11 12 13 14 15 16 17 18 19 20 M SBL 1 1 8 M SMT 1 CH3(CH2)9CH^2 M SBV 1 8 -3.8988 5.9723 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042728 > ALDRICH > 61745 > - > - > - > - > 16276043 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.8394 0.2444 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3220 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 0.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -0.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 -0.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004293 > ALDRICH > 54345 > FLUKA > 54344 > - > - > 16276043 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 7.2850 -6.2490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9869 -6.6615 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.5831 -6.7045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -5.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 -7.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -5.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -6.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 -6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -7.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -8.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -7.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 -5.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8893 -7.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8889 -7.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 -4.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7396 -5.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8884 -6.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6005 -6.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 13 15 1 0 0 0 0 5 16 2 0 0 0 0 2 17 1 0 0 0 0 5 19 1 0 0 0 0 2 21 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 21 22 1 0 0 0 0 G 17 2 OCH3 G 19 5 OCH3 G 21 2 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 17 18 M SBL 1 1 12 M SDI 1 4 8.5000 -7.0900 8.6600 -6.7000 M SMT 1 OCH3 M SBV 1 12 -0.9000 0.3700 M SAL 2 2 19 20 M SBL 2 1 13 M SDI 2 4 7.8900 -5.2700 7.6500 -4.9300 M SMT 2 OCH3 M SBV 2 13 -0.7400 -0.5400 M SAL 3 2 21 22 M SBL 3 1 14 M SDI 3 4 8.6700 -6.5200 8.4800 -6.1500 M SMT 3 OCH3 M SBV 3 14 -0.9000 -0.4800 M SDS EXP 3 1 2 3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043304 > ALDRICH > 376353 > FLUKA > 97040 > - > - > 16276043 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.0648 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 1.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 -1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -5.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 -1.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 5.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009133 > ALDRICH > E9609 > - > - > - > - > 16276043 $$$$ 25 27 0 0 1 0 0 0 0 0 1 V2000 -1.0411 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -1.6416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -1.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -2.2396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 -1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -1.9202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0389 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -2.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -2.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -2.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -2.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -3.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 7 8 3 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 6 0 0 0 6 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 G 24 6 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 M SAL 1 2 24 25 M SBL 1 1 8 M SMT 1 Fmoc M SBV 1 8 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01311781 > FLUKA > 09798 > - > - > - > - > 16276043 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055350 > ALDRICH > 337757 > FLUKA > 79533 > - > - > 16276043 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 1 0 0 3 6 2 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 1 1 0 0 0 5 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 2 0 0 0 12 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 12 13 14 15 16 17 18 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 -7.9956 2.7293 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00133638 > ALDRICH > 15091 > - > - > - > - > 16276043 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 6 0 0 3 6 2 0 0 0 7 1 1 0 0 0 7 8 1 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 8 1 0 0 0 5 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 2 0 0 0 12 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 12 13 14 15 16 17 18 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 -7.9956 2.7293 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00133629 > ALDRICH > 15089 > - > - > - > - > 16276043 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 -0.7697 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 2 1 0 0 0 1 4 1 1 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 6 9 1 1 0 0 7 10 2 0 0 0 4 11 2 0 0 0 2 12 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210186 > ALDRICH > C195 > - > - > - > - > 16276043 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 -0.2613 0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 1.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 1.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 0.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -0.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 1 6 1 6 0 0 1 7 1 1 0 0 3 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 7 M SMT 1 ^t-Bu M SBV 1 7 -3.1361 1.5874 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066079 > ALDRICH > 73489 > - > - > - > - > 16276043 $$$$ 18 18 0 0 1 0 0 0 0 0 1 V2000 7.3518 -7.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 -6.6178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0610 -6.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 -5.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -7.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7738 -6.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 -6.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -5.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 -7.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -5.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -5.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -4.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -5.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6266 -6.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 -7.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 1 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 6 1 6 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 G 17 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 17 M SMT 1 OCH3 M SBV 1 17 -0.5700 0.2500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00145552 > FLUKA > 97335 > - > - > - > - > 16276043 $$$$ 28 28 0 0 1 0 0 0 0 0 1 V2000 -1.1103 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 -0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 -0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 1.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 1 0 0 2 6 2 0 0 0 7 4 1 0 0 0 8 7 2 0 0 0 5 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 16 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 20 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 -8.4288 3.7333 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321013 > FLUKA > 09809 > - > - > - > - > 16276043 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 1 0 0 5 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002627 > FLUKA > 05958 > - > - > - > - > 16276043 $$$$ 21 22 0 0 1 0 0 0 0 0 1 V2000 -3.2077 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 1.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 6 0 0 11 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 12 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191082 > ALDRICH > 96065 > - > - > - > - > 16276043 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 6 0 0 7 1 1 0 0 0 8 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063104 > FLUKA > 05957 > SIGMA > A8137 > - > - > 16276043 $$$$ 25 27 0 0 1 0 0 0 0 0 1 V2000 -3.6716 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 1.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -0.9150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 -0.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -2.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 1 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 9 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 9 17 1 0 0 0 10 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 M SAL 1 2 24 25 M SBL 1 1 8 M SMT 1 Fmoc M SBV 1 8 -6.6633 3.9837 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01311749 > FLUKA > 00347 > - > - > - > - > 16276043 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 0.0167 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.2208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4042 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 1 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00800351 > ALDRICH > 47997 > - > - > - > - > 16276043 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 3.5792 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -2.2917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9375 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057844 > FLUKA > 94997 > - > - > - > - > 16276043 $$$$ 25 27 0 0 1 0 0 0 0 0 1 V2000 -2.2424 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -0.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6713 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 2.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 -0.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -2.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 6 0 0 7 1 1 0 0 0 8 7 2 0 0 0 6 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 9 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 9 17 1 0 0 0 10 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 M SAL 1 2 24 25 M SBL 1 1 8 M SMT 1 Fmoc M SBV 1 8 -8.4138 5.2724 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01311776 > FLUKA > 09807 > - > - > - > - > 16276043 $$$$ 28 28 0 0 1 0 0 0 0 0 1 V2000 -3.3768 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0913 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 1.1409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 6 0 0 3 6 2 0 0 0 7 1 1 0 0 0 7 8 2 0 0 0 5 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 16 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 20 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 -11.0152 2.9370 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321012 > FLUKA > 09808 > - > - > - > - > 16276043 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.7820 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.4266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 2 11 1 0 0 0 8 12 1 0 0 0 8 13 1 0 0 0 4 14 2 0 0 0 6 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043309 > FLUKA > 34716 > - > - > - > - > 16276043 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 6.0500 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -6.0458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6417 -4.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -5.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -6.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 3 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 4 7 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077855 > SIGMA > 81838 > - > - > - > - > 16276043 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.3161 1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 2.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 0.4119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 1.2340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 0.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 1 4 1 0 1 5 1 0 5 6 2 0 7 8 1 0 5 8 1 0 9 10 1 0 5 9 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 4 16 1 0 2 18 1 0 18 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 CH3^O M SBV 1 7 0.0000 0.8250 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 9 10 M SBL 2 1 9 M SMT 2 ^OCH3 M SBV 2 9 0.8250 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 7 11 12 13 14 15 16 17 M SBL 3 1 16 M SMT 3 Boc M SBV 3 16 0.0000 0.8250 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 18 19 M SBL 4 1 17 M SMT 4 OCH3 M SBV 4 17 -0.7144 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02178893 > FLUKA > 09659 > - > - > - > - > 16276043 $$$$ 35 38 0 0 0 0 0 0 0 0 1 V2000 -1.1696 -2.1666 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9361 -0.9259 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2342 -1.3384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6380 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -0.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -1.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -3.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -2.7799 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3179 -3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 -2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -2.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -3.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 1.2884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1595 2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 12 17 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 3 6 1 0 0 0 0 1 17 1 0 0 0 0 2 34 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 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 1 0 0 0 0 19 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 19 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 G 17 1 Boc G 34 2 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 12 13 14 15 16 17 18 M SBL 1 1 9 M SMT 1 Boc M SBV 1 9 0.3500 0.6100 M SAL 2 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 M SAL 2 2 34 35 M SBL 2 1 10 M SMT 2 Fmoc M SBV 2 10 0.1200 -0.8900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179647 > ALDRICH > 58709 > - > - > - > - > 16276043 $$$$ 11 11 0 0 1 0 0 0 0 0 1 V2000 0.3584 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 1 5 1 6 2 6 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01311678 > ALDRICH > 61844 > - > - > - > - > 16276043 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002689 > ALDRICH > H51507 > - > - > - > - > 16276043 $$$$ 28 28 0 0 1 0 0 0 0 0 1 V2000 -2.4176 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 0.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 1 0 0 6 1 1 0 0 0 7 6 1 0 0 0 7 8 3 0 0 0 5 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 16 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 20 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 -13.7463 3.3982 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860896 > FLUKA > 09796 > - > - > - > - > 16276043 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.5146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 -5.9529 5.3980 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 7 M SMT 2 ^SCH3 M SBV 2 7 -6.6674 6.2215 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 10 11 M SBL 3 1 9 M SMT 3 SCH3 M SBV 3 9 -6.6674 5.3980 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134451 > ALDRICH > 377325 > - > - > - > - > 16276043 $$$$ 21 22 0 0 1 0 0 0 0 0 1 V2000 -0.9920 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.6738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -1.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 10 14 1 1 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 15 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 16 M SMT 1 Boc M SBV 1 16 -6.1053 4.1444 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671384 > ALDRICH > 669792 > - > - > - > - > 16276043 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 5.7312 -3.5041 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7833 -3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2937 -3.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -2.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 -3.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 -3.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -2.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9240 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2767 -2.2095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8229 -2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0077 -3.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 -3.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9926 -2.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8078 -2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7087 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1239 -0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 -2.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 -2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 -3.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 25 1 1 0 0 0 0 2 4 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 G 25 1 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SAL 1 2 25 26 M SBL 1 1 4 M SMT 1 Fmoc M SBV 1 4 0.0000 -1.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321017 > ALDRICH > 17856 > - > - > - > - > 16276043 $$$$ 34 36 0 0 0 0 0 0 0 0 1 V2000 2.1355 -1.8896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 -2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -1.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -2.2165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -1.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 -2.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5493 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 -2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 -1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -0.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -0.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 -1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 -0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 7 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 2 0 0 0 11 16 1 0 0 0 1 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 18 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 20 30 1 0 0 0 21 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 7 11 12 13 14 15 16 17 M SBL 1 1 10 M SMT 1 ^Boc M SBV 1 10 -11.4251 5.7000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 M SAL 2 2 33 34 M SBL 2 1 17 M SMT 2 Fmo^c M SBV 2 17 -10.8166 6.1479 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04112689 > ALDRICH > 670413 > - > - > - > - > 16276043 $$$$ 25 27 0 0 1 0 0 0 0 0 1 V2000 -1.0411 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -1.6416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0020 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -1.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -2.2396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 -1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -1.9202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0389 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -2.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -2.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -2.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -2.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -3.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 7 8 3 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 1 0 0 0 6 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 G 24 6 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 M SAL 1 2 24 25 M SBL 1 1 8 M SMT 1 Fmoc M SBV 1 8 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01075095 > FLUKA > 00397 > - > - > - > - > 16276043 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 7.2916 -2.7355 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.1655 -2.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 -2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -3.1369 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6592 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -3.7521 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1529 -4.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -3.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 -4.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -4.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -3.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 -4.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M CHG 2 1 1 4 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065943 > ALDRICH > 410977 > - > - > - > - > 16276043 $$$$ 33 36 0 0 0 0 0 0 0 0 1 V2000 3.3667 -1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -1.6772 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3311 -1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -1.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 0.3856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6337 0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 -0.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -0.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -2.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -2.8741 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 28 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 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 7 1 0 0 0 0 12 32 1 0 0 0 0 10 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 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 13 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 16 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08064316 > ALDRICH > 689459 > - > - > - > - > 16276043 $$$$ 31 35 0 0 1 0 0 0 0 0 1 V2000 -2.8771 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 -0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 -0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 2.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -0.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -2.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 10 14 1 1 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 15 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 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 16 M SMT 1 Fmoc M SBV 1 16 -7.2435 3.5708 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00672561 > ALDRICH > 669903 > - > - > - > - > 16276043 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4302 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.2048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 1 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216646 > ALDRICH > 439592 > - > - > - > - > 16276043 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 1 2 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020445 > ALDRICH > 367745 > - > - > - > - > 16276043 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.0389 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -1.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 0.0177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 1.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 8 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00080918 > ALDRICH > 408409 > - > - > - > - > 16276043 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.8578 -5.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 -5.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -5.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -6.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 -6.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 -5.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 -6.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 -5.8264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 -6.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 -7.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 -5.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 -5.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8274 -6.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5394 -6.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 G 14 12 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.6800 0.3900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192186 > ALDRICH > 415030 > - > - > - > - > 16276043 $$$$ 32 34 0 0 0 0 0 0 0 0 1 V2000 1.4262 -1.8731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -2.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -2.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -2.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -1.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 -2.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -2.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -0.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 2.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 2.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -0.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 5 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 1 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 16 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 ^Boc M SBV 1 8 -12.1344 5.7165 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 2 2 31 32 M SBL 2 1 15 M SMT 2 Fmo^c M SBV 2 15 -11.5259 6.1644 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02259490 > ALDRICH > 670316 > - > - > - > - > 16276043 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 -1.0680 -0.5656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 1.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 1.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 2 6 1 1 6 7 1 0 7 8 1 0 8 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659116 > ALDRICH > 712051 > - > - > - > - > 16276043 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 -1.3687 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 1 6 1 0 6 7 1 0 7 1 1 0 2 8 1 6 8 14 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 9 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659124 > ALDRICH > 711845 > - > - > - > - > 16276043 $$$$ 15 15 0 0 1 0 0 0 0 0 1 V2000 -1.3687 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 1 6 1 0 6 7 1 0 7 1 1 0 2 8 1 1 8 14 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 9 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659132 > ALDRICH > 712043 > - > - > - > - > 16276043 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -0.4564 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 1.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 2.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 0.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 0.9924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -1.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 3 5 2 0 2 6 1 1 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 1 1 0 6 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 11 M SMT 1 Boc M SBV 1 11 -0.5834 0.5834 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02682478 > ALDRICH > 711861 > - > - > - > - > 16276043 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -0.5101 0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 0.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 1.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -0.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 2.3960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -0.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 1 5 1 6 6 7 1 0 1 6 1 0 5 16 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 7 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02682481 > ALDRICH > 711896 > - > - > - > - > 16276043 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -0.5101 0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 0.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 1.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -0.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 2.3960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -0.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 1 5 1 1 6 7 1 0 1 6 1 0 5 16 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 7 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02682479 > ALDRICH > 711888 > - > - > - > - > 16276043 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -0.4564 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 1.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 2.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 0.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 0.9924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -1.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 3 5 2 0 2 6 1 6 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 1 1 0 6 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 11 M SMT 1 Boc M SBV 1 11 -0.5834 0.5834 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07371938 > ALDRICH > 711853 > - > - > - > - > 16276043 $$$$