20 22 0 0 0 0 0 0 0 0 1 V2000 5.6582 -3.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -4.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 -3.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 -2.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7997 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 -4.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -4.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -4.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9182 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -3.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -1.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7935 -3.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 -6.1569 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0548 -6.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 -6.5429 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 5 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 3 17 2 0 0 0 0 1 5 1 0 0 0 0 8 18 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 G 18 8 NO2 M CHG 2 18 1 20 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 18 19 20 M SBL 1 1 18 M SDI 1 4 5.5300 -5.8800 5.9400 -5.8700 M SMT 1 NO2 M SBV 1 18 -0.0400 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010784 > ALDRICH > 300063 > - > - > - > - > 16353349 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 5.2464 -3.6625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5177 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -3.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -3.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 -2.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 -2.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 -4.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 -4.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -4.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 8 6 1 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038399 > ALDRICH > 414042 > - > - > - > - > 16353349 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 3.3354 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 -3.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4923 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 -3.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5316 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0512 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 -2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -1.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5316 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0512 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0886 -4.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 -3.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0886 -4.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 1 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 12 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276781 > ALDRICH > 655546 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 4.5490 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -3.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 -2.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 -2.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6666 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1863 -2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6666 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 -2.5573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 14 6 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 15 17 2 0 0 0 0 11 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08446956 > ALDRICH > 695416 > - > - > - > - > 16353349 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.4417 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 -0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 1.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 1.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 0.9453 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -1.4824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 8 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 8 1 0 3 17 1 0 7 18 1 0 16 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00049223 > ALDRICH > 630020 > - > - > - > - > 16353349 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.4301 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 4 2 0 0 0 1 10 1 0 0 0 1 11 2 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 t-Bu M SBV 1 12 -3.8573 2.7572 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075176 > ALDRICH > 340022 > - > - > - > - > 16353349 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 0.4465 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 1 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 5 6 7 8 9 10 M SBL 1 1 4 M SMT 1 CH2(CH2)4CH3 M SBV 1 4 -5.8594 1.3886 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 11 12 13 14 15 16 17 18 M SBL 2 1 10 M SMT 2 CH3(CH2)6CH^2 M SBV 2 10 -3.1925 4.7803 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059651 > ALDRICH > 464449 > - > - > - > - > 16353349 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -3.4843 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 16 18 2 0 0 0 13 19 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056701 > ALDRICH > 538515 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.3535 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 1 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075017 > ALDRICH > 333840 > - > - > - > - > 16353349 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 2 0 7 16 2 0 13 17 1 0 17 18 2 0 17 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001231 > ALDRICH > 252727 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0645 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 0.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 1.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -1.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 -1.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 6 1 0 0 0 7 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004189 > ALDRICH > D211605 > - > - > - > - > 16353349 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.6226 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 1.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 1.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 -1.2241 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4297 -0.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -1.6351 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 G 17 1 NO2 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 17 M SMT 1 NO2 M SBV 1 17 0.8100 0.5700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216607 > ALDRICH > 433888 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002518 > ALDRICH > 261793 > - > - > - > - > 16353349 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.2070 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1409 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.2041 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 8 1 0 0 0 2 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 1 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 19 20 21 M SBL 1 1 20 M SMT 1 ^NO2 M SBV 1 20 -4.9929 4.9937 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007082 > ALDRICH > 196266 > - > - > - > - > 16353349 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 6.5761 -2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 -2.7077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5785 -1.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 -2.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 -2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 -3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -3.5974 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 -3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 -3.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 -4.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6071 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6071 -3.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 -3.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 -4.5079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 5 6 1 0 0 0 0 9 12 1 0 0 0 0 2 5 1 0 0 0 0 13 14 1 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 14 2 0 0 0 0 17 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004227 > ALDRICH > 525812 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 9 11 1 0 7 12 1 0 8 13 1 0 10 14 1 0 4 15 1 0 15 16 1 0 15 17 2 0 4 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006846 > FLUKA > 56510 > - > - > - > - > 16353349 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 0.3622 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 1 1 0 13 12 1 0 14 13 1 0 12 15 1 0 12 16 1 0 17 5 1 0 18 17 1 0 19 18 1 0 17 20 1 0 17 21 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128799 > ALDRICH > 385786 > - > - > - > - > 16353349 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 4 8 1 0 0 0 2 13 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008884 > ALDRICH > 135690 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002474 > ALDRICH > 213047 > - > - > - > - > 16353349 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 1 2 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001379 > ALDRICH > 189944 > - > - > - > - > 16353349 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 9.5144 -3.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0977 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1084 -2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 -3.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -2.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 -3.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -3.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -3.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 -3.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5020 -3.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5374 -3.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0605 -3.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 -3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 2 0 0 0 0 11 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 6 4 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002733 > ALDRICH > 160792 > - > - > - > - > 16353349 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 2.4298 2.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 2.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 3.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 2.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 2.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 3.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 -3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 2.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 2 0 5 4 1 0 4 6 2 0 1 17 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 2 5 6 M SMT 1 CH2(CH2)9CH^2 M SBV 1 5 0.7145 0.4125 M SBV 1 6 -0.5852 6.5628 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002740 > ALDRICH > U601 > - > - > - > - > 16353349 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 3.3268 -1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 -2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 -3.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -1.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -2.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -3.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 -3.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -1.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4534 -3.6983 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9715 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4926 -3.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0108 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5319 -3.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -4.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 -4.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4956 -4.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -4.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -1.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 10 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 19 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 18 23 1 0 0 0 0 14 18 1 0 0 0 0 3 10 1 0 0 0 0 16 27 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134670 > ALDRICH > 402400 > - > - > - > - > 16353349 $$$$ 20 23 0 0 0 0 0 0 0 0 1 V2000 -1.0284 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 0.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 1.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 1 0 12 13 2 0 13 7 1 0 2 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 10 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192422 > ALDRICH > 392189 > - > - > - > - > 16353349 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 0.5216 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 3.2971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -3.2971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 2 2 0 0 0 4 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 4 1 0 0 0 3 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 3 1 0 0 0 8 21 1 0 0 0 13 22 1 0 0 0 18 23 1 0 0 0 24 5 1 0 0 0 25 24 1 0 0 0 24 26 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010264 > ALDRICH > 275190 > - > - > - > - > 16353349 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 0.0012 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 8 17 1 0 0 0 8 18 2 0 0 0 3 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 20 M SMT 1 OCH3 M SBV 1 20 -7.9762 5.0531 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00185562 > ALDRICH > 424919 > - > - > - > - > 16353349 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.0001 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 3 6 1 0 5 7 1 0 2 8 2 0 2 9 1 0 3 10 1 0 4 11 2 0 5 12 2 0 6 13 1 0 11 14 1 0 10 15 2 0 14 16 2 0 15 17 1 0 6 7 2 0 12 16 1 0 13 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001257 > ALDRICH > A89405 > FLUKA > 00888 > - > - > 16353349 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.7157 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 4 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00089995 > ALDRICH > 655538 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 11 2 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017540 > ALDRICH > 555398 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.7107 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 3 11 1 0 12 11 1 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02664806 > ALDRICH > 681733 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.7046 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -2.0589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 12 1 0 0 0 12 17 1 0 0 0 15 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007775 > ALDRICH > 153230 > - > - > - > - > 16353349 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 4.5499 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1558 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1558 -3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0194 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002735 > SIGMA > D9630 > - > - > - > - > 16353349 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 2.6460 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 -2.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -4.0583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7635 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -4.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -2.2615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8292 -2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -1.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 -2.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 -3.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 G 11 3 t-Bu G 15 1 t-Bu M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 11 12 13 14 M SBL 1 1 2 M SDI 1 4 3.0100 -3.8500 3.3000 -3.8500 M SMT 1 t-Bu M SBV 1 2 0.0000 0.6000 M SAL 2 4 15 16 17 18 M SBL 2 1 3 M SDI 2 4 2.3700 -2.2200 2.2200 -2.4800 M SMT 2 t-Bu M SBV 2 3 0.5200 -0.3000 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863484 > ALDRICH > 149136 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 7 14 2 0 0 0 15 11 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002560 > ALDRICH > B12407 > FLUKA > 12927 > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 2.9523 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 -0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9127 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 0.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -1.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 -1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00527901 > ALDRICH > 681717 > - > - > - > - > 16353349 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.7559 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -1.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -1.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -1.7931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 1.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 1.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 5 8 1 0 7 9 1 0 8 9 1 0 9 10 1 0 10 3 1 0 9 11 1 1 3 12 1 1 5 13 1 6 1 14 1 6 11 15 1 0 11 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00188067 > ALDRICH > 679984 > - > - > - > - > 16353349 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.3454 -1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 2.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 11 2 1 0 11 3 1 1 12 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 11 12 1 0 4 13 1 1 6 14 1 6 15 13 1 0 16 15 1 0 15 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077207 > ALDRICH > 679976 > - > - > - > - > 16353349 $$$$ 54 56 0 0 0 0 0 0 0 0 1 V2000 -10.6840 0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6840 -0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9777 1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3569 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0166 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3047 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9777 3.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0687 -0.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3569 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0166 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6319 1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3047 3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6840 -3.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8084 0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6319 3.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3047 5.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 -3.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6840 -5.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8084 -1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1021 1.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0166 5.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5929 5.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9777 -5.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3958 -5.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -3.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 1.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7230 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6208 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5186 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4218 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3196 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2174 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1152 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0130 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9163 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8140 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1021 1.4638 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 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 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 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143361 > ALDRICH > 394076 > - > - > - > - > 16353349 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -2.0229 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -1.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 10 14 1 0 14 15 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001130 > ALDRICH > F1204 > FLUKA > 46894 > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.4124 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 1 4 2 0 5 7 2 0 6 8 1 0 3 7 1 0 3 8 2 0 1 9 1 0 6 2 2 0 10 6 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002472 > ALDRICH > B12385 > FLUKA > 12928 > - > - > 16353349 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 1.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 1.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 1 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 5 1 0 9 14 1 0 14 15 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001112 > ALDRICH > 299987 > - > - > - > - > 16353349 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.0229 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -1.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -1.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 14 2 0 10 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011537 > ALDRICH > 301663 > - > - > - > - > 16353349 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 5.0396 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5984 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6377 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1573 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6769 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1965 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1965 -2.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7143 -3.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 2 0 0 0 0 12 20 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 G 20 12 CH3(CH2)6CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 13 14 15 16 17 18 19 20 M SBL 1 1 5 M SMT 1 CH3(CH2)6CH^2 M SBV 1 5 0.5100 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064242 > ALDRICH > 364525 > FLUKA > 75092 > - > - > 16353349 $$$$ 27 26 0 0 0 0 0 0 0 0 1 V2000 -2.6045 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -4.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 -4.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 -4.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -4.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -4.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -2.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 4.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 3.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -3.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 1 14 1 0 0 0 14 15 3 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041684 > ALDRICH > 76492 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0043 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 1.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 1.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 1 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 11 1 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 6 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001477 > ALDRICH > 95651 > - > - > - > - > 16353349 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 1.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001145 > ALDRICH > F1557 > FLUKA > 46905 > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002484 > ALDRICH > P36657 > - > - > - > - > 16353349 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.6187 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 2 2 0 4 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 3 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 3 1 0 20 1 1 0 21 20 1 0 20 22 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004185 > ALDRICH > T81205 > - > - > - > - > 16353349 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 4.9839 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039535 > ALDRICH > 392979 > SIGMA > H4527 > - > - > 16353349 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 3.9296 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 10 7 2 0 0 0 11 10 1 0 0 0 7 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 11 2 0 0 0 5 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 18 14 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 21 23 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004405 > ALDRICH > 192813 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.7770 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 10 13 1 0 14 13 1 0 15 14 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004351 > ALDRICH > 196487 > - > - > - > - > 16353349 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 2.5547 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 -1.2361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2667 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -1.6471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2667 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2667 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 15 2 1 0 0 0 16 15 1 0 0 0 17 11 1 0 0 0 18 17 1 0 0 0 17 19 2 0 0 0 15 20 2 0 0 0 12 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 1 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 21 22 23 M SBL 1 1 22 M SMT 1 ^NO2 M SBV 1 22 -8.4269 3.3630 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 24 25 26 M SBL 2 1 25 M SMT 2 NO2 M SBV 2 25 -7.0029 3.3630 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007140 > ALDRICH > D218200 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.7874 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 10 2 0 0 0 7 14 2 0 0 0 2 15 1 0 0 0 9 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002473 > ALDRICH > 136476 > - > - > - > - > 16353349 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 5.2453 -3.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -3.7759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2627 -3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 -2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 -2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 -3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 -3.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 -3.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -3.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8216 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3412 -2.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -2.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8216 -2.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -1.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -4.2955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9444 -4.5945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -4.8133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 -3.9966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 -4.2955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5444 -3.9966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 -4.8133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 -4.5945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 3 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 1 2 0 0 0 0 14 6 1 0 0 0 0 15 14 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 2 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 G 20 2 CF3 G 24 2 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 20 21 22 23 M SBL 1 1 22 M SMT 1 CF3 M SBV 1 22 0.3000 0.5200 M SAL 2 4 24 25 26 27 M SBL 2 1 18 M SMT 2 CF3 M SBV 2 18 -0.3000 0.5200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040931 > ALDRICH > 367672 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.0013 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -1.4482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -1.4426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 5 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 5 16 1 0 14 17 1 0 9 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004248 > ALDRICH > 100870 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 13 7 1 0 0 0 3 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 12 17 1 0 0 0 17 18 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 CN M SBV 1 18 -7.2862 6.7969 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075348 > ALDRICH > 346306 > - > - > - > - > 16353349 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 0.1353 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 -0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -0.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 0.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 0.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 6 11 1 0 0 0 1 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 12 17 1 0 0 0 1 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 18 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 6 7 8 9 10 11 M SBL 1 1 5 M SMT 1 ^Ph M SBV 1 5 -3.5403 2.7421 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 12 13 14 15 16 17 M SBL 2 1 12 M SMT 2 Ph M SBV 2 12 -3.1816 2.9469 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 18 19 20 21 22 23 M SBL 3 1 19 M SMT 3 ^Ph M SBV 3 19 -3.5403 2.3296 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002713 > ALDRICH > 256579 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 4 14 1 0 0 0 11 15 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02272298 > ALDRICH > 659460 > - > - > - > - > 16353349 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.0000 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 12 3 1 0 11 12 1 0 7 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00222369 > ALDRICH > 526665 > - > - > - > - > 16353349 $$$$ 33 36 0 0 0 0 0 0 0 0 1 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 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 0.0000 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 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 1 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 13 14 1 0 13 15 2 0 10 13 1 0 5 7 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 22 23 2 0 22 24 1 0 19 22 1 0 3 16 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 31 32 2 0 31 33 1 0 28 31 1 0 1 25 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000888 > ALDRICH > 686859 > - > - > - > - > 16353349 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.8264 -1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 -1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.4803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -0.6582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.1640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 12 14 1 0 13 14 1 0 14 15 2 0 6 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 17 M SMT 1 ^CF3 M SBV 1 17 0.8221 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075353 > ALDRICH > 346357 > - > - > - > - > 16353349 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 3.2098 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 1.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 7 8 1 0 0 0 14 15 1 0 0 0 11 14 1 0 0 0 16 17 1 0 0 0 9 16 1 0 0 0 4 7 1 0 0 0 18 14 1 0 0 0 18 19 1 0 0 0 14 20 1 0 0 0 21 16 1 0 0 0 22 21 1 0 0 0 16 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128800 > ALDRICH > 394106 > - > - > - > - > 16353349 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.0535 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 0.7770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 0.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 5 7 2 0 4 8 1 0 4 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 8 2 0 9 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011552 > ALDRICH > 293571 > - > - > - > - > 16353349 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.0877 -2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 -2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -2.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 -1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 -2.3198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8688 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -4.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2052 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 3 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082727 > ALDRICH > 273023 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002539 > ALDRICH > 246182 > - > - > - > - > 16353349 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.0264 0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 -0.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -1.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 -1.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 9 14 1 0 9 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001137 > ALDRICH > 180637 > - > - > - > - > 16353349 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 1 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 10 23 1 0 10 24 1 0 3 25 1 0 11 26 1 0 26 27 1 0 26 28 2 0 25 29 1 0 25 30 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134495 > ALDRICH > 379379 > - > - > - > - > 16353349 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 4.9839 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 3 M SMT 1 CH3(CH2)13CH^2 M SBV 1 3 -6.0270 4.6850 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002747 > ALDRICH > P51 > FLUKA > 76120 > - > - > 16353349 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 6 15 2 0 3 16 2 0 11 17 1 0 10 18 1 0 8 19 1 0 19 20 1 0 19 21 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009618 > ALDRICH > 275611 > FLUKA > 37505 > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 2 14 1 0 0 0 11 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631893 > ALDRICH > 659517 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 11 14 1 0 0 0 2 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01244945 > ALDRICH > 659495 > - > - > - > - > 16353349 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.0203 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -1.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -0.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -0.0660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0654 0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 -0.4771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 4 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 G 17 4 O2N M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 16 M SMT 1 O2N M SBV 1 16 0.6200 -0.5000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00429494 > ALDRICH > 659479 > - > - > - > - > 16353349 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 2.1868 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 -3.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -3.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 -2.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 -2.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 1 6 2 0 0 0 1 26 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 M SAL 1 5 22 23 24 25 26 M SBL 1 2 5 6 M SMT 1 CH2(CH2)18CH^2 M SBV 1 5 -2.8021 7.1321 M SBV 1 6 -11.2261 6.7210 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002806 > FLUKA > 43950 > - > - > - > - > 16353349 $$$$ 29 32 0 0 0 0 0 0 0 0 1 V2000 1.8851 -0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -2.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 0.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 1.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 1.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -2.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 3 7 1 0 4 6 1 0 3 5 1 0 1 6 2 0 4 7 1 0 1 8 1 0 9 14 2 0 1 10 1 0 2 11 1 0 12 15 1 0 3 13 2 0 13 14 1 0 8 15 2 0 10 16 2 0 11 17 2 0 5 18 1 0 6 19 1 0 11 20 1 0 10 21 1 0 12 22 1 0 13 23 1 0 14 24 1 0 15 25 1 0 23 26 2 0 27 28 1 0 25 28 2 0 26 29 1 0 4 12 2 0 22 27 2 0 2 9 1 0 24 29 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004079 > ALDRICH > 45150 > - > - > - > - > 16353349 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 3.9890 -9.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -10.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -10.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -10.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -9.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -8.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -8.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -7.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4156 -7.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -11.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -11.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -11.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -11.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -11.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -11.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -11.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -11.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 G 10 3 (CH2)7CH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 10 11 12 13 14 15 16 17 M SBL 1 1 3 M SDI 1 4 4.4900 -11.1300 4.9000 -11.1300 M SMT 1 (CH2)7CH3 M SBV 1 3 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042649 > FLUKA > 75002 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 1 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631892 > ALDRICH > 659487 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004251 > ALDRICH > D204307 > FLUKA > 84687 > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079779 > ALDRICH > 665053 > - > - > - > - > 16353349 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 4.9839 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 3 M SMT 1 CH3(CH2)13CH^2 M SBV 1 3 -6.0270 4.6850 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002747 > ALDRICH > 258725 > FLUKA > 76120 > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1415 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002498 > ALDRICH > 190276 > FLUKA > 77708 > - > - > 16353349 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 6.4079 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 4 19 20 21 22 M SBL 1 1 3 M SMT 1 CH3(CH2)17CH^2 M SBV 1 3 -0.3062 5.6303 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002755 > ALDRICH > 10930 > - > - > - > - > 16353349 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 8.7547 -6.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4622 -6.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -7.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -6.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7948 -7.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -6.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -6.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3652 -7.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -7.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6432 -6.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 -7.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -6.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 12 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 1 5 1 0 0 0 0 16 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 1 0 0 0 0 7 9 1 0 0 0 0 18 19 1 0 0 0 0 6 8 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063954 > FLUKA > 45090 > - > - > - > - > 16353349 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 3.3838 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -2.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 1.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 1 19 M SBL 1 1 3 M SMT 1 HOCH2(CH2)13CH^2 M SBV 1 3 -0.4449 5.6200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002750 > ALDRICH > 177490 > FLUKA > 55325 > - > - > 16353349 $$$$ 30 29 0 0 0 0 0 0 0 0 1 V2000 -5.1794 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7651 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0579 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3507 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6517 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9445 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2373 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5302 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8231 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8231 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6861 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0659 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6517 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9446 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2454 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5382 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8310 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6861 -1.9914 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002812 > ALDRICH > 284432 > FLUKA > 74700 > SIGMA > O4004 > 16353349 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -3.5724 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002744 > ALDRICH > 130087 > FLUKA > 70082 > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 2 14 1 0 0 0 11 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862494 > ALDRICH > 659509 > - > - > - > - > 16353349 $$$$ 27 31 0 0 1 0 0 0 0 0 1 V2000 5.2583 -6.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6875 -7.0542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5417 -7.4667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2583 -7.0542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0875 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -5.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -7.4667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6875 -6.2292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1167 -7.0542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5417 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -8.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -7.0542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4000 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -4.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -8.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7000 -8.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -7.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -8.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -7.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -7.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -5.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 6 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 19 1 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 2 12 1 1 0 0 0 12 13 1 1 0 0 0 7 14 1 1 0 0 0 15 10 2 0 0 0 0 16 15 1 0 0 0 0 17 8 1 0 0 0 0 18 5 2 0 0 0 0 19 17 1 0 0 0 0 20 14 2 0 0 0 0 21 13 2 0 0 0 0 9 22 1 6 0 0 0 23 3 1 0 0 0 0 24 14 1 0 0 0 0 16 25 1 1 0 0 0 4 26 1 1 0 0 0 8 27 1 1 0 0 0 3 5 1 6 0 0 0 2 7 1 0 0 0 0 3 16 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079329 > ALDRICH > 63492 > - > - > - > - > 16353349 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 4.2211 0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 0.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 0.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 -0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -0.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 0.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 1 24 2 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063188 > ALDRICH > 45630 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 5.9949 -6.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9949 -5.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -5.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -7.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -7.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2154 -7.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 -5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -7.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 -7.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3958 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -5.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 2 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004447 > ALDRICH > B5194 > FLUKA > 12190 > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0143 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 1.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 2 5 2 0 2 6 1 0 3 7 1 0 5 8 1 0 6 9 2 0 7 10 2 0 4 11 1 0 10 12 1 0 8 13 2 0 9 13 1 0 11 12 2 0 1 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002717 > ALDRICH > D211656 > FLUKA > 43220 > - > - > 16353349 $$$$ 15 15 0 0 0 1 V2000 2.3103 0.3103 0.0000 C 0 0 3 0 0 0 0 0 0 0.8966 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 2.3103 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 3.2966 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3448 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0.8966 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 4.6000 0.9103 0.0000 O 0 0 0 0 0 0 0 0 0 3.0172 2.7759 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5448 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3448 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7862 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5448 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9862 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7862 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9862 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216693 > ALDRICH > 28700 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.2673 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 0.0254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 -0.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 0.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 10 13 1 0 1 14 1 0 13 15 1 0 13 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01631909 > ALDRICH > 651710 > - > - > - > - > 16353349 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 8.2512 -5.9993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6811 -5.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5026 -5.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -4.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9568 -6.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8223 -6.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -6.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -6.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 -7.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 -6.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 -6.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 -5.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -6.0563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6017 -5.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -5.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 -6.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -6.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 11 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 1 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276874 > ALDRICH > 666122 > - > - > - > - > 16353349 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 2.7890 -7.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -7.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 -7.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 -7.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5794 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2927 -7.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0061 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7194 -7.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -5.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 -5.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -6.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -5.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 -5.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 -6.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -5.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9774 -6.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -6.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4327 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6907 -5.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6929 -4.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 1 18 1 0 0 0 0 9 19 1 0 0 0 0 17 20 1 0 0 0 0 1 2 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 20 22 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004417 > FLUKA > 10929 > SIGMA > 10931 > - > - > 16353349 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.3585 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 3 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 4 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002505 > ALDRICH > 260533 > - > - > - > - > 16353349 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -3.5711 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 14 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00133175 > ALDRICH > H8896 > - > - > - > - > 16353349 $$$$ 25 25 0 0 0 0 0 0 0 0 1 V2000 -3.1465 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -0.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 2.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 2.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.7935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 0.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -1.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -2.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 0.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 1.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 5 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 17 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 19 24 2 0 0 0 14 25 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056689 > ALDRICH > D9272 > - > - > - > - > 16353349 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2339 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2368 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.4118 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 1 18 1 0 0 0 3 19 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055931 > ALDRICH > T7650 > - > - > - > - > 16353349 $$$$ 34 33 0 0 0 0 0 0 0 0 1 V2000 -2.0413 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 -0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 0.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -1.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 -2.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 2.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 2.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -0.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 -0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 0.7032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 1.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 1.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -2.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 2.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 0.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 1.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 15 1 0 3 16 1 0 4 20 1 0 5 19 1 0 6 14 1 0 7 21 1 0 1 8 2 0 4 9 2 0 5 10 2 0 2 11 2 0 3 12 2 0 6 13 1 0 7 15 1 0 7 16 1 0 17 30 1 0 18 28 1 0 17 19 1 0 18 20 1 0 21 29 1 0 6 22 1 0 1 23 1 0 4 24 1 0 2 25 1 0 3 26 1 0 5 27 1 0 22 28 1 0 17 29 1 0 30 31 1 0 18 31 1 0 14 32 1 0 32 33 1 0 32 34 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004290 > ALDRICH > T7633 > FLUKA > 90471 > - > - > 16353349 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 4.8719 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -3.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -3.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 -3.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -3.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -3.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 -3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 -3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 -3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 -3.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1052 -3.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3989 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3989 -3.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 7 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 7 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00419452 > ALDRICH > 674168 > - > - > - > - > 16353349 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.6712 -1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -2.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 -0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -0.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -0.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 0.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -2.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 11 2 1 0 11 3 1 1 12 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 11 12 1 0 4 13 1 1 6 14 1 6 15 14 1 0 16 13 1 0 17 16 1 0 16 18 2 0 14 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00218940 > ALDRICH > 687626 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.6334 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 -0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 0.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -0.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 12 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 12 M SMT 1 Ph M SBV 1 12 -4.9438 4.5336 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051940 > ALDRICH > 693995 > - > - > - > - > 16353349 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -4.8084 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 16 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09836212 > ALDRICH > 666645 > - > - > - > - > 16353349 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 -3.9007 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1041 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4031 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7100 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0088 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0088 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8724 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1041 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4031 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7019 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0008 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8724 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002807 > ALDRICH > 216941 > FLUKA > 11920 > - > - > 16353349 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 5.7848 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 -4.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 -3.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -4.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -4.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -4.6869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0312 -5.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 -5.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 -4.7189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9192 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2163 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 -5.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 -2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -1.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 -1.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 2 11 1 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 1 3 1 0 0 0 0 16 18 2 0 0 0 0 G 11 2 t-Bu G 7 4 t-Bu M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 11 12 13 14 M SBL 1 1 12 M SDI 1 4 6.1500 -4.7500 6.3500 -4.4000 M SMT 1 t-Bu M SBV 1 12 -0.7200 0.4200 M SAL 2 4 7 8 9 10 M SBL 2 1 8 M SDI 2 4 3.7500 -4.3600 3.9600 -4.7200 M SMT 2 t-Bu M SBV 2 8 0.7200 0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008827 > ALDRICH > 143472 > FLUKA > 34712 > - > - > 16353349 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 4.8778 -2.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 -2.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -2.9135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4366 -2.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9562 -2.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -2.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -2.6135 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -4.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -4.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -4.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -4.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 12 3 1 0 0 0 0 19 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321300 > ALDRICH > 473626 > - > - > - > - > 16353349 $$$$ 25 27 0 0 0 0 0 0 0 0 1 V2000 -0.6027 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 2 0 4 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 4 1 0 3 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 21 5 1 0 22 21 1 0 23 22 1 0 23 24 2 0 23 25 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00237291 > ALDRICH > 53695 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 5.2074 -6.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 -7.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 -7.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -7.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -6.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 -6.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3508 -7.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -7.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -6.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3508 -6.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3508 -5.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -4.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0628 -4.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 -8.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 -8.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -6.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 16 1 0 0 0 0 7 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 G 14 7 OCH3 G 16 1 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 14 15 M SBL 1 1 13 M SDI 1 4 7.1500 -8.2200 7.5500 -8.2200 M SMT 1 OCH3 M SBV 1 13 0.0000 0.7900 M SAL 2 2 16 17 M SBL 2 1 12 M SDI 2 4 4.7100 -6.0600 4.5700 -6.4400 M SMT 2 OCH3 M SBV 2 12 0.8400 -0.3100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798115 > ALDRICH > 647152 > - > - > - > - > 16353349 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 2.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 7 12 1 0 3 13 1 0 6 14 1 0 11 15 1 0 11 16 2 0 12 17 2 0 12 18 1 0 14 19 1 0 14 20 2 0 13 21 1 0 13 22 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004012 > ALDRICH > 641502 > - > - > - > - > 16353349 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 9.3075 -3.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2684 -3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 -3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6293 -3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 -3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 -3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2980 -2.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8318 -3.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 -3.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -3.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -3.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -3.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 8 7 3 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 8 18 1 0 0 0 0 1 9 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 G 18 8 CH3(CH2)6CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 11 12 13 14 15 16 17 18 M SBL 1 1 9 M SMT 1 CH3(CH2)6CH^2 M SBV 1 9 0.7500 -0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03695477 > ALDRICH > 544027 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 11 10 1 0 8 12 2 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016826 > ALDRICH > 590827 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 3.8341 -6.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -7.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -7.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -7.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -6.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -5.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -7.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -7.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -6.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -5.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1159 -6.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -8.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -9.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -7.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1163 -7.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 8 16 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 G 14 3 OMe G 16 8 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 14 15 M SBL 1 1 12 M SMT 1 OMe M SBV 1 12 0.0000 0.8300 M SAL 2 2 16 17 M SBL 2 1 13 M SMT 2 OMe M SBV 2 13 -0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05857770 > ALDRICH > 593451 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 3.8341 -6.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -7.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -7.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -7.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -6.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -5.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -7.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -7.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -6.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -5.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1159 -6.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -5.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -4.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -8.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -9.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 7 16 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 G 14 10 OMe G 16 7 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 14 15 M SBL 1 1 12 M SMT 1 OMe M SBV 1 12 0.0000 -0.8200 M SAL 2 2 16 17 M SBL 2 1 13 M SMT 2 OMe M SBV 2 13 0.0000 0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00635100 > ALDRICH > 593354 > - > - > - > - > 16353349 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -4.6993 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 16 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09842843 > ALDRICH > 666637 > - > - > - > - > 16353349 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.3020 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 0.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 4 14 2 0 0 0 15 11 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001156 > ALDRICH > F1530 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.3625 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 2.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.2042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 2.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 4 7 2 0 0 0 0 16 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664334 > ALDRICH > 596221 > - > - > - > - > 16353349 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 3.7398 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -2.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -1.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 21 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 3 19 20 21 M SBL 1 1 3 M SMT 1 CH3(CH2)16CH^2 M SBV 1 3 0.0523 8.7649 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002754 > FLUKA > 74190 > - > - > - > - > 16353349 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 5.6959 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 2 19 20 M SBL 1 1 3 M SMT 1 CH3(CH2)15CH^2 M SBV 1 3 -2.9518 3.1382 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002752 > FLUKA > 93661 > - > - > - > - > 16353349 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 5.6959 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 2 19 20 M SBL 1 1 3 M SMT 1 CH3(CH2)15CH^2 M SBV 1 3 -2.9518 3.1382 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002752 > FLUKA > 85680 > - > - > - > - > 16353349 $$$$ 32 31 0 0 0 0 0 0 0 0 1 V2000 -5.1794 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7651 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0580 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3508 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6517 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9446 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2374 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5303 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8231 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1240 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0659 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1240 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.9789 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3588 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6516 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9445 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2453 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5383 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8310 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1239 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9789 -1.9914 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002813 > ALDRICH > 134805 > FLUKA > 63640 > SIGMA > T3527 > 16353349 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 6.4116 -0.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 21 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 M SAL 1 1 21 M SBL 1 1 5 M SMT 1 CH3(CH2)14CH^2 M SBV 1 5 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00086765 > ALDRICH > 653861 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002429 > ALDRICH > 153176 > FLUKA > 77707 > - > - > 16353349 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.1507 1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 -0.6572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -0.4145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -1.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 1.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 0.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 9 1 0 0 0 10 14 1 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022199 > SIGMA > H0500 > - > - > - > - > 16353349 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 0.7132 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 1.0298 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 3 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 20 17 1 0 0 0 21 20 1 0 0 0 20 22 2 0 0 0 15 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 23 24 25 M SBL 1 1 24 M SMT 1 NO2 M SBV 1 24 -6.4571 3.4089 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134363 > ALDRICH > 371726 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016527 > ALDRICH > 512354 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.6503 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 4.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -5.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 4.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002485 > ALDRICH > 151513 > - > - > - > - > 16353349 $$$$ 23 26 0 0 0 0 0 0 0 0 1 V2000 -2.8566 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 2.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 6 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 16 17 1 0 17 18 1 0 17 19 2 0 20 18 1 0 21 20 1 0 22 21 1 0 21 23 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010369 > ALDRICH > 275646 > - > - > - > - > 16353349 $$$$ 43 42 0 0 0 0 0 0 0 0 1 V2000 5.1070 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -1.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 -1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 -0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -1.9503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 -1.6767 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 0.1027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 0.3751 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.6875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -1.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 0.3073 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 0.4844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -1.5579 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -1.3808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 0.6608 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 0.7421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 -1.2118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -1.4524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 1.0685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 0.6814 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -0.6650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 -0.9056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 1.3023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 1.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 -0.6986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -0.8104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8226 1.1289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7513 0.0132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 0.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 1.9503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 1.7610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 4 17 1 0 0 0 4 18 1 0 0 0 5 19 1 0 0 0 5 20 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 1 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 M SAL 1 10 34 35 36 37 38 39 40 41 42 43 M SBL 1 1 42 M SMT 1 ^F2C(F2C)11F3C M SBV 1 42 -1.7559 1.2987 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153263 > ALDRICH > 446785 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 8 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004252 > ALDRICH > P22001 > - > - > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.2375 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 1.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 12 14 1 0 13 14 1 0 14 15 2 0 6 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045826 > ALDRICH > 459550 > - > - > - > - > 16353349 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -6.0730 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 17 19 2 0 0 0 2 20 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002746 > FLUKA > 52230 > - > - > - > - > 16353349 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 4.9864 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 18 2 1 0 0 0 2 3 2 0 0 0 4 7 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002743 > ALDRICH > D221201 > FLUKA > 87150 > - > - > 16353349 $$$$ 40 39 0 0 0 0 0 0 0 0 1 V2000 -4.2868 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 0.8669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 -0.2587 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.5649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 13 15 2 0 12 16 1 0 12 17 1 0 11 18 1 0 11 19 1 0 10 20 1 0 10 21 1 0 9 22 1 0 9 23 1 0 8 24 1 0 8 25 1 0 7 26 1 0 7 27 1 0 6 28 1 0 6 29 1 0 5 30 1 0 5 31 1 0 4 32 1 0 4 33 1 0 3 34 1 0 3 35 1 0 2 36 1 0 2 37 1 0 1 38 1 0 1 39 1 0 1 40 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369784 > ALDRICH > 654973 > - > - > - > - > 16353349 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 -0.6958 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 0.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8458 0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7542 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 4 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 8 2 0 0 0 0 18 8 1 0 0 0 0 19 13 1 0 0 0 0 20 13 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 23 14 1 0 0 0 0 24 14 1 0 0 0 0 5 2 2 0 0 0 0 10 15 2 0 0 0 0 16 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094029 > ALDRICH > 546372 > - > - > - > - > 16353349 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.4989 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 0.2069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.2049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 13 18 1 0 18 19 1 0 18 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002465 > ALDRICH > 43761 > - > - > - > - > 16353349 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 3.3838 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 1 19 M SBL 1 1 3 M SMT 1 CH3(CH2)14CH^2 M SBV 1 3 -0.6597 8.4566 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002751 > FLUKA > 51610 > - > - > - > - > 16353349 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 2.6718 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -1.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 4 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 3 M SMT 1 CH3(CH2)10CH^2 M SBV 1 3 -2.0837 7.8400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002741 > FLUKA > 91540 > - > - > - > - > 16353349 $$$$ 29 28 0 0 0 0 0 0 0 0 1 V2000 5.1638 -3.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8783 -3.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1638 -2.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8999 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4759 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1879 3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 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 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 11 19 20 21 22 23 24 25 26 27 28 29 M SBL 1 1 3 M SMT 1 CH3(CH2)24CH^2 M SBV 1 3 3.7596 6.4317 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014029 > FLUKA > 51570 > - > - > - > - > 16353349 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 7.8319 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5464 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5464 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8344 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 26 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 8 19 20 21 22 23 24 25 26 M SBL 1 1 3 M SMT 1 CH3(CH2)21CH^2 M SBV 1 3 1.1178 5.6303 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002810 > FLUKA > 87110 > - > - > - > - > 16353349 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 13.1917 13.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 14.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7292 13.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 11.5708 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.6917 11.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 12.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9375 10.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6292 13.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 12.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 13.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4042 9.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8042 9.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2500 8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 8.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 9.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 9.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 11.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 7 5 1 0 0 0 0 8 11 1 0 0 0 0 9 18 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210025 > FLUKA > 17895 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.4097 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 2.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 -2.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -1.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 1.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 3 5 1 0 4 6 1 0 5 7 2 0 6 8 2 0 6 9 1 0 5 10 1 0 1 11 1 0 2 12 2 0 4 13 2 0 3 14 1 0 11 15 2 0 12 16 1 0 15 17 1 0 16 18 2 0 14 17 2 0 13 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002464 > FLUKA > 42670 > - > - > - > - > 16353349 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.6486 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 8 13 1 0 13 14 2 0 13 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002463 > ALDRICH > B34702 > FLUKA > 14418 > - > - > 16353349 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 4.4518 -2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -3.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 -1.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4759 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 25 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 7 19 20 21 22 23 24 25 M SBL 1 1 3 M SMT 1 CH3(CH2)20CH^2 M SBV 1 3 1.4763 9.3815 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002808 > FLUKA > 91470 > - > - > - > - > 16353349 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3264 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 -1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 2 0 3 9 1 0 2 10 2 0 2 11 1 0 10 12 1 0 11 13 2 0 13 14 1 0 7 9 2 0 12 14 2 0 6 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002553 > ALDRICH > B34729 > FLUKA > 14421 > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 10 13 1 0 0 0 5 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 13 17 2 0 0 0 13 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002554 > FLUKA > 14428 > - > - > - > - > 16353349 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.6454 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1558 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4547 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4547 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3183 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3183 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002745 > ALDRICH > P3600 > FLUKA > 76540 > - > - > 16353349 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.4989 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 0.2069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -0.2049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 13 18 1 0 18 19 1 0 18 20 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002465 > ALDRICH > 389285 > - > - > - > - > 16353349 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.2781 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 13 14 15 16 17 18 M SBL 1 1 13 M SMT 1 Ph M SBV 1 13 -6.2098 6.8091 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016822 > ALDRICH > 681725 > - > - > - > - > 16353349 $$$$ 28 27 0 0 0 0 0 0 0 0 1 V2000 8.5439 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2584 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2584 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5464 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8344 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 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 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8294 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 28 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 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 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 10 19 20 21 22 23 24 25 26 27 28 M SBL 1 1 3 M SMT 1 CH3(CH2)23CH^2 M SBV 1 3 1.8298 5.6303 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002811 > ALDRICH > 52200 > - > - > - > - > 16353349 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 4.0958 -2.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -2.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 2.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 5 19 20 21 22 23 M SBL 1 1 3 M SMT 1 CH3(CH2)18CH^2 M SBV 1 3 -2.2006 6.3662 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002805 > FLUKA > 51530 > - > - > - > - > 16353349 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 1.8364 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -0.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5096 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2226 -1.2540 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 G 4 1 CH2(CH2)13CH2Br M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 1 19 M SBL 1 1 3 M SMT 1 CH2(CH2)13CH2Br M SBV 1 3 -0.6200 0.3600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040779 > ALDRICH > 448338 > - > - > - > - > 16353349 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 11.3375 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3375 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -5.8667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9000 -6.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0792 -6.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -7.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -5.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9333 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -6.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 10 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 4 6 1 1 0 0 0 3 7 1 6 0 0 0 8 12 1 0 0 0 0 9 1 1 0 0 0 0 10 16 1 0 0 0 0 11 4 1 0 0 0 0 12 15 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 13 1 0 0 0 0 19 21 1 0 0 0 0 20 14 1 0 0 0 0 21 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00135596 > FLUKA > 05540 > - > - > - > - > 16353349 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.0192 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 8 10 2 0 1 11 1 0 11 12 2 0 11 13 1 0 12 14 1 0 12 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 CH3(CH2)4CH^2 M SBV 1 14 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004437 > FLUKA > 76171 > - > - > - > - > 16353349 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 11.3175 -1.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8371 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3568 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8371 -0.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3175 -2.3604 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6198 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6911 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2089 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2445 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7623 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2801 -1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7979 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004215 > ALDRICH > 21604 > FLUKA > 17300 > - > - > 16353349 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.7706 1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 1.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 -1.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013262 > ALDRICH > 328898 > - > - > - > - > 16353349 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 1.8364 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -0.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5096 -0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2226 -1.2540 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 G 4 1 CH2(CH2)13CH2Br M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 1 19 M SBL 1 1 3 M SMT 1 CH2(CH2)13CH2Br M SBV 1 3 -0.6200 0.3600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040779 > ALDRICH > 568708 > - > - > - > - > 16353349 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 4.6279 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 6 1 0 0 0 21 4 1 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004592 > ALDRICH > 219967 > FLUKA > 56440 > - > - > 16353349 $$$$ 38 42 0 0 1 0 0 0 0 0 1 V2000 -1.4289 -1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 2.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 1.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -2.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -2.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -0.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 2 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 2 15 1 1 9 16 1 1 11 17 1 6 6 18 1 1 5 19 1 1 1 20 1 6 11 22 1 0 22 23 1 0 23 24 1 0 12 25 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 28 30 1 6 29 21 1 1 24 31 1 1 32 31 1 0 31 33 2 0 25 34 1 1 6 35 1 6 36 35 1 0 4 37 1 6 10 38 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00238541 > ALDRICH > 546712 > - > - > - > - > 16353349 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 5.8604 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8996 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4585 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4977 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0173 -2.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5351 -3.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -2.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -2.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 20 15 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 G 20 15 CH3(CH2)3CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 16 17 18 19 20 M SBL 1 1 11 M SMT 1 CH3(CH2)3CH^2 M SBV 1 11 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064241 > ALDRICH > 62240 > FLUKA > 62235 > - > - > 16353349 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 1.9875 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -3.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -5.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -4.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -4.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -4.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -4.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 6 7 1 0 0 0 0 13 14 3 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 11 12 1 0 0 0 0 23 24 1 0 0 0 0 1 2 3 0 0 0 0 11 25 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041683 > ALDRICH > 91445 > - > - > - > - > 16353349 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 2.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 2.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 2.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 2.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 2.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -2.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 5 11 1 0 5 6 2 0 3 7 1 0 3 8 2 0 4 9 2 0 4 10 1 0 2 11 1 0 12 17 1 0 13 16 2 0 5 14 1 0 9 15 1 0 8 16 1 0 10 17 2 0 7 18 2 0 13 19 1 0 12 20 1 0 1 21 1 0 12 15 2 0 13 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002800 > ALDRICH > B47707 > FLUKA > 14950 > - > - > 16353349 $$$$ 51 52 0 0 1 0 0 0 0 0 1 V2000 -2.5473 4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 3.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 3.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 3.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 2.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 1.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 4.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 4.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 4.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 5.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 2.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 3.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 2.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 3.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 2.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 1.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 1.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 2.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 3.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 0.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 3.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 -3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -2.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 -2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -3.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -3.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -4.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -3.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -4.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 -4.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 -2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -3.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -5.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -4.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 -1.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 -0.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -1.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 5 6 1 0 0 0 4 6 1 0 0 0 5 7 1 6 0 0 6 8 1 6 0 0 2 5 1 0 0 0 1 9 1 1 0 0 10 9 1 0 0 0 1 11 1 6 0 0 9 12 2 0 0 0 2 13 1 1 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 17 2 0 0 0 19 23 1 0 0 0 20 24 1 0 0 0 14 25 2 0 0 0 27 28 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 30 31 1 0 0 0 29 31 1 0 0 0 27 32 1 1 0 0 32 33 1 0 0 0 33 34 1 0 0 0 35 38 1 0 0 0 34 36 2 0 0 0 37 41 1 0 0 0 38 40 2 0 0 0 33 39 2 0 0 0 36 40 1 0 0 0 41 45 2 0 0 0 30 42 1 6 0 0 31 43 1 6 0 0 35 44 1 0 0 0 40 45 1 0 0 0 37 46 1 0 0 0 27 30 1 0 0 0 37 35 2 0 0 0 26 47 1 1 0 0 48 47 1 0 0 0 26 49 1 6 0 0 47 50 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179353 > ALDRICH > 25700 > - > - > - > - > 16353349 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.7706 1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 1.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 0.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -1.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 14 1 0 14 15 2 0 14 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001136 > ALDRICH > F1409 > FLUKA > 46895 > - > - > 16353349 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 0.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 7 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019296 > ALDRICH > 706396 > - > - > - > - > 16353349 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 -1.6486 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 13 2 0 0 0 5 19 1 0 0 0 16 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 19 23 1 0 0 0 19 24 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____704717 > ALDRICH > 704717 > - > - > - > - > 16353349 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.7880 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -1.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -0.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -1.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 1.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 1.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 1 0 9 8 1 0 8 10 2 0 7 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00194543 > ALDRICH > 706418 > - > - > - > - > 16353349 $$$$ 51 57 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 C 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 0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.2659 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 0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4423 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 1.4265 -3.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -3.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -3.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -3.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -3.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -3.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -3.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -4.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -3.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -3.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -3.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -3.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -4.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -4.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 -4.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4203 -4.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 -5.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 5.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 5.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -4.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -5.5602 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 6 7 1 0 2 8 1 0 4 9 1 0 7 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 7 1 0 9 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 9 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 8 1 0 12 25 1 0 22 26 1 0 17 27 1 0 25 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 25 1 0 27 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 27 1 0 26 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 26 1 0 30 43 1 0 35 44 1 0 40 45 1 0 45 46 1 0 45 47 2 0 43 48 2 0 43 49 1 0 44 50 1 0 44 51 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____706884 > ALDRICH > 706884 > - > - > - > - > 16353349 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -3.0371 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 0.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 1.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -0.3655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -1.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -1.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 10 4 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 18 2 0 0 0 12 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 12 13 14 15 16 17 18 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 -10.2842 7.7475 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10565780 > ALDRICH > 711659 > - > - > - > - > 16353349 $$$$ 28 30 0 0 0 0 0 0 0 0 1 V2000 -0.8296 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 12 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 12 1 0 0 0 11 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11226801 > ALDRICH > 711675 > - > - > - > - > 16353349 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 5.9583 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 -3.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4577 -3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9756 -3.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4934 -3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0112 -3.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5290 -3.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0112 -2.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -3.4559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4664 -3.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 1 19 1 0 0 0 0 18 19 3 0 0 0 0 18 10 1 0 0 0 0 2 1 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10567044 > ALDRICH > 694452 > - > - > - > - > 16353349 $$$$