44 47 0 0 1 0 0 0 0 0 1 V2000 5.9365 -3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 -3.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3676 -3.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 -2.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 -2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 -2.3133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 -1.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 -3.9063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 -2.2540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -3.9792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5097 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -2.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -3.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -3.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 -4.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 -5.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -5.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -6.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 -4.7544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -6.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -5.7266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1279 -6.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 -5.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -5.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -7.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -7.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 -1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 -1.6570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8426 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -0.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -3.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -3.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -3.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -2.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -2.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 2 0 0 0 0 21 26 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 6 0 0 0 16 11 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 15 43 1 0 0 0 0 14 1 1 0 0 0 0 3 9 1 0 0 0 0 2 20 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 G 26 19 Boc G 43 15 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 21 22 23 24 25 26 27 M SBL 1 1 24 M SMT 1 Boc M SBV 1 24 0.0000 0.8300 M SAL 2 15 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 M SAL 2 2 43 44 M SBL 2 1 25 M SMT 2 Fmoc M SBV 2 25 0.0100 -0.8300 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00237051 > FLUKA > 00232 > - > - > - > - > 16276518 $$$$ 32 34 0 0 1 0 0 0 0 0 1 V2000 7.6431 -3.1651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1439 -2.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1408 -2.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6354 -3.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 -2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 -3.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 -2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -3.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -3.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 -2.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -2.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5083 -3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1082 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5620 -2.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6245 -3.4444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.2094 -3.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5083 -4.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1062 -4.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4052 -3.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1062 -3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1707 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6870 -1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1408 -1.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0783 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1802 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6115 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -4.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2915 -4.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 6 5 1 0 0 0 0 1 7 1 1 0 0 0 7 31 1 0 0 0 0 6 8 1 0 0 0 0 8 9 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 13 12 1 0 0 0 0 14 13 2 0 0 0 0 10 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 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 2 31 32 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 -0.5200 0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00798637 > FLUKA > 72788 > - > - > - > - > 16276518 $$$$ 10 8 0 0 1 0 0 0 0 0 1 V2000 -2.8774 -0.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 0.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -1.0371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 -0.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 1.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 -0.4360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 1 1 0 0 6 8 1 0 0 0 6 9 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 10 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064562 > ALDRICH > O8305 > FLUKA > 75470 > SIGMA > O2375 > 16276518 $$$$ 38 41 0 0 1 0 0 0 0 0 1 V2000 6.9056 -4.0130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4064 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -3.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8979 -3.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 -3.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -4.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -4.6109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -3.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -4.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -4.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.9224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7989 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 -1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 -1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -3.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -3.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7708 -3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8245 -3.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8870 -4.2924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4719 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7708 -4.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3687 -4.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6677 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3687 -3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4332 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9495 -2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4033 -2.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3408 -3.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4427 -4.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 -4.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 -4.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5540 -5.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 13 21 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 6 5 1 0 0 0 0 1 7 1 1 0 0 0 7 37 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 G 37 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 M SAL 1 2 37 38 M SBL 1 1 13 M SMT 1 Fmoc M SBV 1 13 -0.5200 0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862895 > FLUKA > 09766 > - > - > - > - > 16276518 $$$$ 26 26 0 0 1 0 0 0 0 0 1 V2000 3.9994 -5.2171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4119 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -3.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -4.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 -5.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 -5.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -6.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 -7.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -7.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -6.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 -6.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -5.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 -5.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7134 -5.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1205 -6.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9447 -6.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3588 -5.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9426 -5.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1198 -5.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 -4.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -4.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7521 -3.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -4.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -3.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -3.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 11 13 1 0 0 0 0 2 4 1 0 0 0 0 13 14 1 0 0 0 0 1 5 1 1 0 0 0 14 15 2 0 0 0 0 6 1 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 8 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 5 25 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 10 12 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 2 0 0 0 0 20 25 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00069970 > FLUKA > 15193 > - > - > - > - > 16276518 $$$$ 33 35 0 0 1 0 0 0 0 0 1 V2000 6.6098 -3.1651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1106 -2.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 -2.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6020 -3.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 -3.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -3.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4750 -3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0749 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 -2.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5912 -3.4444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1760 -3.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4750 -4.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0729 -4.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3719 -3.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0729 -3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1374 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6537 -1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -1.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0450 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1468 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 -4.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 -4.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -3.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -2.8661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2868 -2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -2.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -2.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 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 6 5 1 0 0 0 0 1 7 1 1 0 0 0 7 25 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 32 9 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 32 33 2 0 0 0 0 27 32 1 0 0 0 0 G 25 7 Fmoc G 32 9 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 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 26 M SMT 1 Fmoc M SBV 1 26 -0.5200 0.2900 M SAL 2 7 27 28 29 30 31 32 33 M SBL 2 1 29 M SMT 2 Boc M SBV 2 29 0.5100 -0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065668 > FLUKA > 47560 > - > - > - > - > 16276518 $$$$ 33 35 0 0 1 0 0 0 0 0 1 V2000 -0.1043 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 0.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -1.4513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -0.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -1.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 -1.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.6292 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 1 0 0 7 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 10 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 10 18 1 0 0 0 11 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 6 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 32 33 2 0 0 0 27 32 1 0 0 0 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 9 M SMT 1 ^Fmoc M SBV 1 9 -10.7185 2.6193 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 27 28 29 30 31 32 33 M SBL 2 1 29 M SMT 2 Boc M SBV 2 29 -10.7185 2.6193 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00080279 > FLUKA > 15539 > - > - > - > - > 16276518 $$$$ 27 27 0 0 1 0 0 0 0 0 1 V2000 2.1422 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -1.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.0878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 1 0 0 7 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 10 19 2 0 0 0 18 20 1 0 0 0 6 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 2 0 0 0 21 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 21 22 23 24 25 26 27 M SBL 1 1 21 M SMT 1 Boc M SBV 1 21 -8.4720 3.3982 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00076972 > FLUKA > 15537 > - > - > - > - > 16276518 $$$$ 26 26 0 0 1 0 0 0 0 0 1 V2000 6.3524 -1.5190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7649 -0.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 -0.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 -0.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -1.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 -2.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -3.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 -4.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 -4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -5.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -3.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -3.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -5.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -5.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -5.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 -5.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -2.6519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8144 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -2.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 -3.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 5 25 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 6 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 2 0 0 0 0 20 25 1 0 0 0 0 G 25 5 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 20 21 22 23 24 25 26 M SBL 1 1 14 M SMT 1 Boc M SBV 1 14 0.5400 0.7500 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038259 > FLUKA > 15565 > - > - > - > - > 16276518 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 4.8500 -7.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -7.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -6.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 -5.8343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9541 -6.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 -5.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 -4.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 -7.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 -5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -6.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -5.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 7 1 1 0 0 0 5 8 2 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012917 > FLUKA > 75480 > SIGMA > O5250 > - > - > 16276518 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -0.4960 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -0.0664 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065398 > FLUKA > 75490 > SIGMA > O2250 > - > - > 16276518 $$$$ 22 21 0 0 1 0 0 0 0 0 1 V2000 1.7849 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 1 0 0 7 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 2 0 0 0 10 15 2 0 0 0 6 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 2 0 0 0 16 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -8.8293 3.3982 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00800349 > FLUKA > 96253 > - > - > - > - > 16276518 $$$$