16 17 0 0 1 0 0 0 0 0 1 V2000 2.1850 1.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -1.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 2.0755 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 2 5 2 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 9 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 10 1 0 0 0 4 14 1 0 0 0 12 15 1 0 0 0 3 16 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04220856 > ALDRICH > 447439 > - > - > - > - > 16248318 $$$$ 29 31 0 0 1 0 0 0 0 0 1 V2000 0.0993 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -0.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 1.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -0.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -1.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 1.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 1.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 0.2707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 1.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -1.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -1.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -0.1736 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 2 4 2 0 0 0 1 5 1 1 0 0 6 1 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 12 2 0 0 0 12 7 1 0 0 0 7 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 8 1 0 0 0 15 6 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 16 1 0 0 0 3 18 1 0 0 0 17 21 2 0 0 0 19 22 2 0 0 0 5 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 25 M SMT 1 Boc M SBV 1 25 -11.2294 3.0749 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022756 > FLUKA > 15516 > - > - > - > - > 16248318 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 2.9378 -3.2423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4574 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -3.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -2.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 -3.8402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -4.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -3.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -2.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0108 -3.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -4.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -4.5127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 1 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 11 1 0 0 0 0 15 5 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038993 > FLUKA > 93690 > - > - > - > - > 16248318 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 1.1479 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 0.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -0.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 -1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -1.1594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 0.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 1 6 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 11 1 0 0 0 5 15 1 0 0 0 6 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 2 0 0 0 16 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 17 M SMT 1 Boc M SBV 1 17 -7.6177 4.0628 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037944 > FLUKA > 15185 > - > - > - > - > 16248318 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 6.3849 -6.4758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8845 -7.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 -7.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -5.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -5.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 -7.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -6.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -7.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -8.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -7.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -7.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -6.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -8.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -7.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -7.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 -6.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 1 4 1 6 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 11 1 0 0 0 0 15 16 1 0 0 0 0 1 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005645 > FLUKA > 69555 > - > - > - > - > 16248318 $$$$ 43 48 0 0 1 0 0 0 0 0 1 V2000 4.9101 -7.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -6.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 -6.1068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3226 -5.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 -4.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -5.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -6.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -7.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -8.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 -8.8513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 -8.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -7.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -7.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 -8.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 -8.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 -5.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 -6.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2047 -6.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6143 -5.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2047 -4.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 -4.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -3.9695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 -3.9695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4395 -5.3932 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 -6.8172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 -6.8201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -8.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -8.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -7.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -7.2370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5852 -7.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -7.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -7.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -8.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -8.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -9.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -9.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 -8.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -7.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -6.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 -6.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 -5.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -4.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 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 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 19 24 1 0 0 0 0 18 25 1 0 0 0 0 17 26 1 0 0 0 0 7 42 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 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 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 8 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 9 15 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 G 42 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 M SAL 1 2 42 43 M SBL 1 1 13 M SMT 1 Fmoc M SBV 1 13 0.6900 -0.7100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065681 > FLUKA > 47479 > - > - > - > - > 16248318 $$$$ 22 25 0 0 1 0 0 0 0 0 1 V2000 1.5857 1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -0.2682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -0.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 1.2507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 5 6 2 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 14 1 0 0 0 14 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 15 1 0 0 0 2 17 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > F______99156 > FLUKA > 99156 > - > - > - > - > 16248318 $$$$ 47 50 0 0 1 0 0 0 0 0 1 V2000 5.7347 -6.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 -5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 -5.2467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3930 -5.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2180 -5.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 -6.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 -4.5175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -6.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -6.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 -7.3286 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0951 -6.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -5.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 -5.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 -6.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -8.1439 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.4511 -8.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -8.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -8.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9697 -8.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7844 -8.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0846 -7.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 -7.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 -7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -6.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 -9.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9092 -7.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6097 -5.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 -4.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5822 -3.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4333 -5.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6458 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8417 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2583 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -3.2458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8292 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -3.2458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6908 -2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 -3.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -4.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 17 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 17 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 7 29 1 0 0 0 0 1 2 1 0 0 0 0 29 30 2 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 28 31 1 0 0 0 0 3 4 1 0 0 0 0 31 32 1 0 0 0 0 4 5 2 0 0 0 0 31 33 1 0 0 0 0 4 6 1 0 0 0 0 31 34 1 0 0 0 0 35 36 1 0 0 0 0 3 7 1 6 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 8 12 1 0 0 0 0 35 41 1 0 0 0 0 12 13 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 16 10 1 0 0 0 0 16 17 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 G 29 7 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 28 29 30 31 32 33 34 M SBL 1 1 12 M SDI 1 4 7.9000 -4.7000 7.9000 -4.2900 M SMT 1 Boc M SBV 1 12 -0.8200 -0.0200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065596 > FLUKA > 15547 > - > - > - > - > 16248318 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 5.2917 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -7.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -5.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4375 -5.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -6.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -4.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -7.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 8 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 8 11 1 1 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 14 5 2 0 0 0 0 15 7 2 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 18 2 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 20 1 0 0 0 0 7 2 1 0 0 0 0 19 15 1 0 0 0 0 21 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02683456 > ALDRICH > 532010 > - > - > - > - > 16248318 $$$$ 32 36 0 0 1 0 0 0 0 0 1 V2000 -0.8234 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 0.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -0.8495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 -0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 -0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -1.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 -0.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 2.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -0.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 -2.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 1 6 1 6 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 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 11 1 0 0 0 5 15 1 0 0 0 6 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 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 17 M SMT 1 Fmoc M SBV 1 17 -8.6779 3.5765 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00062954 > FLUKA > 47478 > - > - > - > - > 16248318 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -1.2848 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.6932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 0.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -0.8567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 11 14 1 1 0 0 12 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -3.7193 2.6676 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066134 > ALDRICH > 364517 > FLUKA > 93730 > - > - > 16248318 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 5.2917 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -7.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -5.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4375 -5.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -6.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -4.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -7.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 8 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 8 11 1 6 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 14 5 2 0 0 0 0 15 7 2 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 18 2 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 20 1 0 0 0 0 7 2 1 0 0 0 0 19 15 1 0 0 0 0 21 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02683457 > ALDRICH > 532029 > - > - > - > - > 16248318 $$$$ 21 22 0 0 1 0 0 0 0 0 1 V2000 0.8646 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 1.2849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 0.4585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 0.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 -0.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 1 5 1 1 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 6 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 5 20 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 15 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 16 M SMT 1 Boc M SBV 1 16 -0.7121 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00235953 > ALDRICH > 514306 > - > - > - > - > 16248318 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 -1.1068 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -0.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 1.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -0.3595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 7 10 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 12 16 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274271 > ALDRICH > 452483 > - > - > - > - > 16248318 $$$$ 44 47 0 0 0 0 0 0 0 0 1 V2000 8.8613 -7.4748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2738 -6.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8627 -6.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0961 -6.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2725 -8.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8613 -8.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0409 -8.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8693 -9.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5838 -10.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1969 -9.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4278 -8.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6432 -8.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 -9.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 -10.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1054 -7.3964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2809 -7.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 -6.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 -8.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0235 -6.7566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5877 -6.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 -7.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -4.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -5.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -6.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -5.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -4.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 -3.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 -3.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -8.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 -8.0886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3542 -9.1583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7319 -9.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7229 -10.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3346 -10.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9568 -10.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9674 -9.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5975 -8.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2143 -8.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2180 -7.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5993 -7.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9771 -7.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 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 27 20 1 0 0 0 0 26 28 1 0 0 0 0 24 30 1 0 0 0 0 1 15 1 6 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 1 2 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 33 40 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 2 0 0 0 0 7 11 1 0 0 0 0 33 44 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 G 33 32 cHx M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 33 40 41 42 43 44 M SBL 1 1 23 M SDI 1 4 10.8700 -8.3800 10.6700 -8.0200 M SMT 1 cHx M SBV 1 23 -0.6200 -0.3600 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03095455 > FLUKA > 92709 > - > - > - > - > 16248318 $$$$ 22 23 0 0 1 0 0 0 0 0 1 V2000 5.9417 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -8.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -8.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -6.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -6.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1208 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -8.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 -5.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 -6.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -8.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 -5.5542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4083 -7.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -8.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9542 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6917 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7792 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 6 5 1 6 0 0 0 6 9 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 2 2 0 0 0 0 13 8 2 0 0 0 0 14 11 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 14 1 0 0 0 0 20 14 1 0 0 0 0 21 16 2 0 0 0 0 22 21 1 0 0 0 0 3 10 1 0 0 0 0 17 22 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065595 > FLUKA > 15512 > - > - > - > - > 16248318 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 -1.4628 0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 -0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 -0.9238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 11 14 1 1 0 0 15 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 12 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 OCH3 M SBV 1 18 -5.1041 3.5831 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 19 20 M SBL 2 1 20 M SMT 2 OCH3 M SBV 2 20 -5.4601 2.9651 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075486 > ALDRICH > 367060 > - > - > - > - > 16248318 $$$$ 25 27 0 0 1 0 0 0 0 0 1 V2000 6.3792 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -8.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -8.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9958 -6.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -6.7042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1750 -6.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -7.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -8.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 -6.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -8.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4833 -5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -7.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3042 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -8.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4542 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6125 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1000 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7625 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 6 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 1 1 0 0 0 0 10 7 2 0 0 0 0 11 4 2 0 0 0 0 12 8 2 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 7 1 0 0 0 0 18 10 1 0 0 0 0 19 16 1 0 0 0 0 20 16 2 0 0 0 0 21 17 2 0 0 0 0 22 21 1 0 0 0 0 23 19 2 0 0 0 0 24 20 1 0 0 0 0 25 24 2 0 0 0 0 2 10 1 0 0 0 0 18 22 2 0 0 0 0 23 25 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065700 > ALDRICH > 408506 > FLUKA > 97240 > - > - > 16248318 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.5357 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -0.9245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 11 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 12 18 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005644 > FLUKA > 01520 > - > - > - > - > 16248318 $$$$ 45 48 0 0 1 0 0 0 0 0 1 V2000 -0.8977 0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 0.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 0.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -0.6059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 -1.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -1.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 -1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 -0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -1.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -0.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 1.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 1.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 -1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 -1.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -0.1589 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 2 4 1 0 0 0 1 5 1 0 0 0 1 6 1 1 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 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 11 1 0 0 0 5 15 1 0 0 0 13 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 6 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 23 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 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 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 35 1 0 0 0 33 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 33 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 17 M SMT 1 Boc M SBV 1 17 -9.5148 3.8148 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 10 23 24 25 26 27 28 29 30 31 32 M SBL 2 1 24 M SMT 2 Cbz M SBV 2 24 -8.9757 3.9382 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01318754 > FLUKA > 96023 > - > - > - > - > 16248318 $$$$ 39 43 0 0 1 0 0 0 0 0 1 V2000 3.5846 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -3.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -2.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 -3.8083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5471 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -2.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7926 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3104 -2.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -3.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -1.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4742 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0711 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5909 -3.1799 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1752 -3.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -3.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0753 -3.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3760 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0751 -2.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1311 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6460 -1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0407 -2.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 -3.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5788 -3.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 -3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 -4.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 -4.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 -4.3787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7120 -4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 -4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 -4.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 -4.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 10 1 0 0 0 0 10 14 1 6 0 0 0 14 31 1 0 0 0 0 11 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 13 9 1 0 0 0 0 7 38 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 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 31 14 Fmoc G 38 7 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 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 12 M SMT 1 Fmoc M SBV 1 12 -0.8600 0.3700 M SAL 2 7 33 34 35 36 37 38 39 M SBL 2 1 34 M SMT 2 Boc M SBV 2 34 -0.1800 0.5700 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00153367 > FLUKA > 47309 > - > - > - > - > 16248318 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 -2.5320 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.7348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 6 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005647 > FLUKA > 93670 > SIGMA > T9753 > - > - > 16248318 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 -2.5320 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.6918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 1 0 0 12 14 1 0 0 0 12 15 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064340 > FLUKA > 93660 > SIGMA > T8941 > - > - > 16248318 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -2.7137 0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -1.0211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 1.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -1.5484 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 11 14 1 6 0 0 12 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -6.0236 3.3510 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038992 > ALDRICH > 364509 > - > - > - > - > 16248318 $$$$ 25 27 0 0 1 0 0 0 0 0 1 V2000 -1.1992 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -0.2871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 0.2766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 1.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 1.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -0.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 -1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -0.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -1.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 2 0 13 17 2 0 11 18 1 6 12 24 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 2 0 19 24 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 19 20 21 22 23 24 25 M SBL 1 1 21 M SMT 1 ^Boc M SBV 1 21 0.2135 0.7969 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00273423 > FLUKA > 15514 > - > - > - > - > 16248318 $$$$ 20 21 0 0 1 0 0 0 0 0 1 V2000 6.3849 -6.4758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8845 -7.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 -7.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -5.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -5.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5757 -4.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 -4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 -7.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4129 -7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 -7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -6.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -7.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -8.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -7.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -7.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -6.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -8.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -7.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -7.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 -6.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 4 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 15 1 0 0 0 0 19 20 1 0 0 0 0 1 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005643 > ALDRICH > 857726 > - > - > - > - > 16248318 $$$$ 32 36 0 0 1 0 0 0 0 0 1 V2000 5.5292 -4.6583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8583 -9.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 -10.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -9.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -7.6417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7667 -6.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -9.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -8.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -9.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -6.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -8.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -7.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -8.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -8.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 6 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 8 1 0 0 0 0 8 2 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 6 0 0 0 11 9 1 0 0 0 0 12 2 1 0 0 0 0 13 10 1 0 0 0 0 14 10 1 0 0 0 0 15 1 1 0 0 0 0 16 12 2 0 0 0 0 17 15 1 0 0 0 0 18 9 2 0 0 0 0 19 13 2 0 0 0 0 20 13 1 0 0 0 0 21 3 1 0 0 0 0 22 4 2 0 0 0 0 23 5 2 0 0 0 0 24 6 1 0 0 0 0 25 12 1 0 0 0 0 26 16 1 0 0 0 0 27 24 2 0 0 0 0 28 27 1 0 0 0 0 29 22 1 0 0 0 0 30 23 1 0 0 0 0 31 25 2 0 0 0 0 32 31 1 0 0 0 0 4 3 1 0 0 0 0 30 29 2 0 0 0 0 21 28 2 0 0 0 0 7 16 1 0 0 0 0 26 32 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037126 > ALDRICH > 408689 > FLUKA > 47637 > - > - > 16248318 $$$$ 39 43 0 0 1 0 0 0 0 0 1 V2000 3.7262 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -3.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -2.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -3.8083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6888 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 -2.8406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9342 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4521 -2.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 -3.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 -1.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4322 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5484 -2.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -3.4406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0321 -3.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2169 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8018 -4.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2018 -3.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0171 -3.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3180 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9179 -1.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3331 -1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 -2.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 -3.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4503 -3.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -3.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 -4.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -4.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5547 -4.3787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8537 -4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 -3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 -4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -4.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 10 1 0 0 0 0 10 14 1 1 0 0 0 14 31 1 0 0 0 0 11 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 13 9 1 0 0 0 0 7 38 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 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 31 14 Fmoc G 38 7 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 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 12 M SMT 1 Fmoc M SBV 1 12 -0.5100 0.3000 M SAL 2 7 33 34 35 36 37 38 39 M SBL 2 1 34 M SMT 2 Boc M SBV 2 34 -0.1800 0.5700 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00153366 > FLUKA > 47561 > - > - > - > - > 16248318 $$$$ 34 37 0 0 1 0 0 0 0 0 1 V2000 -4.4917 0.3458 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0542 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -1.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3292 0.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 1.3042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0833 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -4.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 8 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 1 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 1 1 0 0 0 0 12 21 1 0 0 0 0 13 9 2 0 0 0 0 14 1 1 0 0 0 0 15 1 2 0 0 0 0 16 3 2 0 0 0 0 17 6 2 0 0 0 0 18 6 1 0 0 0 0 19 11 1 0 0 0 0 20 11 2 0 0 0 0 21 23 2 0 0 0 0 22 18 1 0 0 0 0 23 20 1 0 0 0 0 24 19 2 0 0 0 0 25 22 1 0 0 0 0 26 9 1 0 0 0 0 27 13 1 0 0 0 0 28 25 2 0 0 0 0 29 25 1 0 0 0 0 30 26 2 0 0 0 0 31 30 1 0 0 0 0 32 29 2 0 0 0 0 33 28 1 0 0 0 0 34 32 1 0 0 0 0 24 21 1 0 0 0 0 4 13 1 0 0 0 0 31 27 2 0 0 0 0 34 33 2 0 0 0 0 M CHG 2 1 1 14 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066469 > FLUKA > 97260 > - > - > - > - > 16248318 $$$$ 25 26 0 0 1 0 0 0 0 0 1 V2000 1.1311 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 0.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 1.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 -0.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 -0.6932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -1.9307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -1.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -0.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 0.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 1 0 0 6 1 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 7 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 8 1 0 0 0 15 6 1 0 0 0 16 13 1 0 0 0 17 16 1 0 0 0 16 18 2 0 0 0 5 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 19 24 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 19 20 21 22 23 24 25 M SBL 1 1 20 M SMT 1 Boc M SBV 1 20 -10.1975 3.9445 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065992 > FLUKA > 15349 > - > - > - > - > 16248318 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0375 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 0.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 2 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 10 1 0 14 1 1 0 3 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064339 > ALDRICH > 162698 > FLUKA > 93680 > SIGMA > T3300 > 16248318 $$$$