25 24 0 0 0 0 0 0 0 0 1 V2000 -3.5864 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 2.2105 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6180 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 2.9410 0.0000 Cl 0 5 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 9 5 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 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 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SBL 1 1 11 M SMT 1 CH2(CH2)12CH3 M SBV 1 11 -3.1690 0.8045 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011771 > ALDRICH > 234427 > FLUKA > 12060 > SIGMA > B5651 > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -1.0204 -0.4945 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6393 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -0.4345 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038729 > ALDRICH > 438243 > FLUKA > 88108 > - > - > 16278278 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.2539 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 0.9804 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 14 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011824 > ALDRICH > 146552 > FLUKA > 13950 > - > - > 16278278 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.1072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1388 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 0.2750 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2.8937 1.0719 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -0.3084 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134423 > ALDRICH > 376426 > FLUKA > 14002 > - > - > 16278278 $$$$ 27 26 0 0 0 0 0 0 0 0 1 V2000 -7.1224 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4830 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 -0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 0.5672 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M CHG 2 8 1 27 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 1 26 M SBL 1 1 11 M SMT 1 CH2(CH2)14CH3 M SBV 1 11 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011625 > FLUKA > 13400 > - > - > - > - > 16278278 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.6797 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 0.2899 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1897 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 0.2899 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011940 > ALDRICH > 50053 > - > - > - > - > 16278278 $$$$ 30 28 0 0 0 0 0 0 0 0 1 V2000 0.2418 0.7836 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0817 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 -0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 -0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5137 1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 1.7719 0.0000 Br 0 5 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 1 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 1 22 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 1 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 7 2 3 4 5 6 7 8 M SBL 1 1 1 M SMT 1 CH2(CH2)5CH3 M SBV 1 1 -4.0511 2.6945 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 9 10 11 12 13 14 15 M SBL 2 1 8 M SMT 2 CH2(CH2)5CH3 M SBV 2 8 -6.8910 4.2984 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 7 16 17 18 19 20 21 22 M SBL 3 1 15 M SMT 3 CH3(CH2)5CH^2 M SBV 3 15 -7.3746 5.9852 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 7 23 24 25 26 27 28 29 M SBL 4 1 22 M SMT 4 CH2(CH2)5CH3 M SBV 4 22 -2.6191 5.5345 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011861 > ALDRICH > 87301 > SIGMA > T6533 > - > - > 16278278 $$$$ 26 24 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.5046 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2975 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3303 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -4.2574 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011859 > ALDRICH > 263834 > FLUKA > 87305 > - > - > 16278278 $$$$ 42 40 0 0 0 0 0 0 0 0 1 V2000 -0.0000 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8220 2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 3.4095 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 -4.9839 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 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 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 3.8220 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 1.1159 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 11 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 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 1 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 1 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 29 30 1 0 0 0 30 31 1 0 0 0 1 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 2 3 4 5 6 7 8 9 10 11 M SBL 1 1 1 M SMT 1 CH3(CH2)8CH^2 M SBV 1 1 -3.4137 7.2509 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 10 12 13 14 15 16 17 18 19 20 21 M SBL 2 1 11 M SMT 2 CH2(CH2)8CH3 M SBV 2 11 -5.9996 3.4289 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 10 22 23 24 25 26 27 28 29 30 31 M SBL 3 1 21 M SMT 3 CH2(CH2)8CH3 M SBV 3 21 0.4083 4.6650 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 10 32 33 34 35 36 37 38 39 40 41 M SBL 4 1 31 M SMT 4 CH2(CH2)8CH3 M SBV 4 31 -2.1776 0.8430 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043166 > ALDRICH > 87580 > FLUKA > 87579 > SIGMA > T7033 > 16278278 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.8967 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0717 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 1.3682 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 -0.2271 0.9572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 0.9572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SMT 1 ICl2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075259 > ALDRICH > 343366 > FLUKA > 13983 > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 -0.9998 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4243 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.0642 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011636 > ALDRICH > 86890 > FLUKA > 86912 > SIGMA > T3638 > 16278278 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 -2.1066 -0.0121 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1066 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 -0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -0.3975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 0.6840 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011845 > FLUKA > 20820 > - > - > - > - > 16278278 $$$$ 20 17 0 0 0 0 0 0 0 0 1 V2000 -4.6441 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.3266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.0859 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6441 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -0.9367 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1.2292 -1.1516 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 2 17 1 0 0 0 2 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011779 > FLUKA > 30520 > - > - > - > - > 16278278 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.4027 -1.0455 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -0.1511 0.1554 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4245 0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 2 9 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 13 2 1 0 0 0 8 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011849 > ALDRICH > 193771 > FLUKA > 13952 > - > - > 16278278 $$$$ 21 19 0 0 0 0 0 0 0 0 1 V2000 1.0859 -1.1559 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0859 -1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5878 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -1.2013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7628 -1.2013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -0.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -2.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 16 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 M CHG 2 1 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 4 M SMT 1 CH3(CH2)10CH^2 M SBV 1 4 -1.1582 -3.1822 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863032 > ALDRICH > 44245 > - > - > - > - > 16278278 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.5896 1.1859 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -1.8967 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 8 6 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011782 > ALDRICH > 228982 > FLUKA > 13970 > - > - > 16278278 $$$$ 30 28 0 0 0 0 0 0 0 0 1 V2000 5.6628 -3.0729 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 9.4173 -3.1875 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 5.6649 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 -3.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9365 -3.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -3.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -3.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -3.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -3.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 -3.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -3.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 -3.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -3.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 -2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 -3.0754 0.0000 C 0 0 0 0 0 0 0 0 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 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 3 1 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 3 4 1 0 0 0 0 10 11 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 G 3 1 CH2(CH2)5CH3 G 10 1 CH2(CH2)5CH3 G 17 1 CH2(CH2)5CH3 G 30 1 CH3(CH2)5CH^2 M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 7 3 4 5 6 7 8 9 M SBL 1 1 11 M SMT 1 CH2(CH2)5CH3 M SBV 1 11 0.0000 0.7500 M SAL 2 7 10 11 12 13 14 15 16 M SBL 2 1 18 M SMT 2 CH2(CH2)5CH3 M SBV 2 18 -0.7900 0.0000 M SAL 3 7 17 18 19 20 21 22 23 M SBL 3 1 19 M SMT 3 CH2(CH2)5CH3 M SBV 3 19 0.0000 -0.6900 M SAL 4 7 24 25 26 27 28 29 30 M SBL 4 1 20 M SMT 4 CH3(CH2)5CH^2 M SBV 4 20 0.5700 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041984 > ALDRICH > 87288 > - > - > - > - > 16278278 $$$$ 25 19 0 0 0 0 0 0 0 0 1 V2000 3.1484 -0.3984 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.7239 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 -0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -0.4713 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6943 0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4088 0.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 0.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 1.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3229 2.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0350 1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -2.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 -2.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 -2.8691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -1.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 -1.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 1 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 2 1 0 0 0 0 10 12 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 G 14 0 • \n4\nH2O M CHG 2 1 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 14 15 16 17 18 19 20 21 22 23 24 25 M SMT 1 • \n4\nH2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149993 > ALDRICH > 205583 > FLUKA > 86607 > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -1.8680 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2924 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 -0.2604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9174 0.1521 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 0.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -0.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 19 21 2 0 0 0 19 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043319 > ALDRICH > 86898 > - > - > - > - > 16278278 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -1.6695 -0.0806 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5867 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -0.0806 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2836 -0.0806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 0.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -0.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 1 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 M CHG 2 1 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 3 4 5 6 M SBL 1 1 2 M SMT 1 (CH2)3CH3 M SBV 1 2 -12.4321 7.6790 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 7 8 9 10 M SBL 2 1 6 M SMT 2 (CH2)3CH3 M SBV 2 6 -10.3751 8.3929 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 11 12 13 14 M SBL 3 1 10 M SMT 3 (CH2)3CH3 M SBV 3 10 -11.8549 6.1119 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 19 20 M SBL 4 1 17 M SMT 4 OCH3 M SBV 4 17 -9.8674 7.0221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798174 > ALDRICH > 38938 > - > - > - > - > 16278278 $$$$ 15 13 0 0 0 0 0 0 0 0 1 V2000 2.5396 -2.0664 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.5736 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -0.9693 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6564 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 4 M SMT 1 ^CH2(CH2)8CH3 M SBV 1 4 -3.1845 4.8708 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041973 > ALDRICH > 30725 > - > - > - > - > 16278278 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 0.1930 0.0012 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2225 0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -0.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 -0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 0.1518 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 8 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 8 1 0 0 0 1 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011848 > ALDRICH > 13954 > - > - > - > - > 16278278 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 2.5759 -0.8353 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 -0.5122 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 0.1393 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3115 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 2 11 1 0 0 0 6 13 1 0 0 0 14 5 1 0 0 0 4 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043178 > ALDRICH > 13955 > - > - > - > - > 16278278 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.1564 -0.3203 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 1.2359 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9837 0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 2 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 9 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011780 > ALDRICH > 147117 > FLUKA > 13965 > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 -0.9998 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4243 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.0642 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011636 > ALDRICH > 140775 > FLUKA > 86912 > SIGMA > T3638 > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 -1.0063 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4307 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.1506 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011633 > SIGMA-ALDRICH > 426288 > FLUKA > 86860 > - > - > 16278278 $$$$ 42 44 0 0 0 0 0 0 0 0 1 V2000 -3.3935 -0.0572 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8179 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 -1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1573 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 4.5073 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1573 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 0.7145 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 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 21 1 0 0 0 18 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 18 1 0 0 0 22 33 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 22 1 0 0 0 20 38 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 42 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011749 > ALDRICH > 281034 > FLUKA > 86897 > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 5.3081 -3.0965 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.8324 -2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 -2.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3419 -3.0882 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011828 > FLUKA > 86616 > - > - > - > - > 16278278 $$$$ 24 22 0 0 0 0 0 0 0 0 1 V2000 -1.9292 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3536 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8934 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2559 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 4.0795 0.5410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -0.2559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -0.9714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -0.9714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.2559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 0.4656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011748 > ALDRICH > 281026 > FLUKA > 86879 > - > - > 16278278 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -1.3934 -0.0121 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3934 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -0.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 0.6840 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011814 > FLUKA > 01010 > - > - > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -1.7140 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1384 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.1587 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 0.2538 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0489 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 -0.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 0.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 18 21 2 0 0 0 18 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038722 > ALDRICH > 86885 > FLUKA > 86893 > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -1.8982 0.0017 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3226 0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 -0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -0.1559 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.0120 -0.1559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -0.1559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 0.6691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -0.9809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011634 > ALDRICH > 217964 > FLUKA > 86896 > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -2.1007 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5252 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 0.0131 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8646 0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 0.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -0.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8646 -0.3994 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064526 > ALDRICH > T1531 > FLUKA > 86867 > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -2.3494 0.1306 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7738 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.2848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -0.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -0.2848 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2882 -1.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011637 > SIGMA-ALDRICH > 86868 > FLUKA > 86875 > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 6.2258 -3.1021 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.2258 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -3.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 -2.9146 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 -2.1344 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6266 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 G 22 1 CH3(CH2)14CH^2 M CHG 2 1 1 6 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 M SAL 1 1 22 M SBL 1 1 1 M SMT 1 CH3(CH2)14CH^2 M SBV 1 1 0.6000 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011774 > FLUKA > 04015 > - > - > - > - > 16278278 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -1.3934 -0.0121 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3934 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -0.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 0.6840 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011815 > FLUKA > 01030 > - > - > - > - > 16278278 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -2.2539 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1060 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2539 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 1.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -1.1286 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 2 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011698 > FLUKA > 01020 > SIGMA > A6625 > - > - > 16278278 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.5866 1.0663 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 -2.2527 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5382 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 11 1 0 0 0 14 10 1 0 0 0 15 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011822 > ALDRICH > 147125 > RIEDEL > 65223 > - > - > 16278278 $$$$ 36 35 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4829 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0398 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -0.0461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1409 -0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -0.0446 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 10 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 1 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 1 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 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 27 1 0 0 0 31 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 3 4 5 6 7 8 9 10 M SBL 1 1 2 M SMT 1 ^(CH2)7CH3 M SBV 1 2 -10.2099 9.2443 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 (CH2)7CH3 M SBV 2 10 -7.0999 7.3703 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 8 19 20 21 22 23 24 25 26 M SBL 3 1 18 M SMT 3 (CH2)7CH3 M SBV 3 18 -12.0839 6.0512 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 3 34 35 36 M SBL 4 1 33 M SMT 4 CO2– M SBV 4 33 -12.0839 7.3703 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784443 > FLUKA > 08354 > - > - > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 -1.0063 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4307 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.1506 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011633 > SIGMA-ALDRICH > 193119 > FLUKA > 86860 > - > - > 16278278 $$$$ 46 44 0 0 0 0 0 0 0 0 1 V2000 -4.7054 -0.1265 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1298 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 -0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0713 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6469 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4465 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6696 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4692 -0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 1.3662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1976 1.2704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 1.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 0.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 0.0052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 -0.5012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 1.2178 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 1.4780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -0.8032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.5430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 0.8402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 1.1004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -1.1185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -1.3787 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5364 0.7685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 0.7601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7824 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 -0.9599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 0.1513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -1.6312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -1.9321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 -0.8091 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 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 22 19 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270129 > ALDRICH > 86911 > - > - > - > - > 16278278 $$$$ 17 15 0 0 0 0 0 0 0 0 1 V2000 -2.7769 0.0121 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3935 0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 -0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 -0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -0.0011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -0.0034 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7492 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -0.8210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 0.0011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 0.8233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 2 3 M SBL 1 1 1 M SMT 1 ^CH2CH3 M SBV 1 1 -9.7820 3.1776 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SBL 2 1 3 M SMT 2 CH2CH3 M SBV 2 3 -8.7526 3.5265 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 6 7 M SBL 3 1 5 M SMT 3 CH2CH3 M SBV 3 5 -8.3048 2.9341 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 8 9 M SBL 4 1 7 M SMT 4 CH2CH3 M SBV 4 7 -9.4242 2.5566 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 4 14 15 16 17 M SBL 5 1 12 M SMT 5 ^CF3 M SBV 5 12 -9.9875 2.8188 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042586 > ALDRICH > 86651 > FLUKA > 86653 > - > - > 16278278 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 0.6180 -1.0725 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6180 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.2475 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 1 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 11 12 13 14 15 16 17 18 19 20 21 22 M SBL 1 1 11 M SMT 1 CH3(CH2)10CH^2 M SBV 1 11 -1.2489 6.3318 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011768 > ALDRICH > 13373 > FLUKA > 17854 > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 5.3081 -3.0965 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.8324 -2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 -2.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -3.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3419 -3.0882 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011828 > FLUKA > 86611 > - > - > - > - > 16278278 $$$$ 21 19 0 0 0 0 0 0 0 0 1 V2000 -2.7158 0.0007 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3039 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7888 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2838 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 -0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -1.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 -1.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 0.0007 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1857 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043208 > ALDRICH > 86849 > FLUKA > 86835 > - > - > 16278278 $$$$ 21 19 0 0 0 0 0 0 0 0 1 V2000 -2.7158 0.0007 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3039 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7888 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2838 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 -0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -1.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 -1.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 0.0007 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1857 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043208 > ALDRICH > 335991 > FLUKA > 86835 > - > - > 16278278 $$$$ 34 32 0 0 0 0 0 0 0 0 1 V2000 -3.0718 0.0408 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4963 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8357 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 0.0446 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0718 0.2812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 1.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -0.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -1.0269 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -1.0840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 1.0514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 0.8555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 -0.7841 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -0.9800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -0.1918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 0.9664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 0.8651 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 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 22 19 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216747 > ALDRICH > 86909 > - > - > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -1.9999 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1749 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 -0.2062 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011825 > ALDRICH > 140023 > FLUKA > 86612 > - > - > 16278278 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 2.7602 -4.5235 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.1602 -4.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -3.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -5.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 -4.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -5.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 -5.0427 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -4.1729 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 5 1 0 0 0 0 M CHG 2 1 1 8 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011865 > ALDRICH > 117196 > - > - > - > - > 16278278 $$$$ 31 29 0 0 0 0 0 0 0 0 1 V2000 -1.5679 -6.9271 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -2.1346 -6.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 -7.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 -6.9583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4404 -6.9583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0384 -6.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -6.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 -7.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 -7.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -7.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -7.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -7.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 -7.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6715 -7.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 -7.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -7.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -7.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 -7.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -6.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 -7.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -6.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -6.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -6.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 -6.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 -6.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -6.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -6.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1863 -6.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 1 2 1 0 0 0 0 8 1 1 0 0 0 0 1 16 1 0 0 0 0 1 24 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 3 4 2 0 0 0 0 4 5 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 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 30 31 1 0 0 0 0 G 16 1 CH2(CH2)6CH3 G 8 1 CH2(CH2)6CH3 G 24 1 CH2(CH2)6CH3 M CHG 2 1 1 5 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 8 16 17 18 19 20 21 22 23 M SBL 1 1 6 M SMT 1 CH2(CH2)6CH3 M SBV 1 6 -0.7700 0.0000 M SAL 2 8 8 9 10 11 12 13 14 15 M SBL 2 1 5 M SMT 2 CH2(CH2)6CH3 M SBV 2 5 -0.0100 0.6700 M SAL 3 8 24 25 26 27 28 29 30 31 M SBL 3 1 7 M SMT 3 CH2(CH2)6CH3 M SBV 3 7 -0.0100 -0.6600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095545 > FLUKA > 02382 > - > - > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 -0.9871 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4115 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 0.1077 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011635 > ALDRICH > 86870 > - > - > - > - > 16278278 $$$$ 24 22 0 0 0 0 0 0 0 0 1 V2000 -1.9110 1.4813 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7360 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 -1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 2.3407 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 4 5 6 7 8 9 10 11 12 13 M SBL 1 1 3 M SMT 1 CH2(CH2)8CH3 M SBV 1 3 -0.0308 5.7768 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 10 14 15 16 17 18 19 20 21 22 23 M SBL 2 1 13 M SMT 2 CH2(CH2)8CH3 M SBV 2 13 -2.6167 1.9548 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012194 > ALDRICH > 382310 > FLUKA > 36750 > - > - > 16278278 $$$$ 38 39 0 0 0 0 0 0 0 0 1 V2000 -2.7239 0.3567 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1483 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 -0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0898 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 -0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -0.0014 0.0000 Sn 0 5 0 0 0 0 0 0 0 0 0 0 3.5183 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 0.2121 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.5848 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 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 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 23 18 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 25 1 0 0 0 26 32 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 26 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192465 > ALDRICH > 418625 > - > - > - > - > 16278278 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 0.5500 1.3125 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.2167 1.2208 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -0.1667 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 16 9 2 0 0 0 0 17 8 1 0 0 0 0 18 17 2 0 0 0 0 18 16 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051869 > FLUKA > 14009 > - > - > - > - > 16278278 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 5.1337 -3.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 -3.0667 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.9191 -3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 -2.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2156 -3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 -4.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 -2.7083 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 M CHG 2 2 1 9 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043177 > ALDRICH > 90485 > - > - > - > - > 16278278 $$$$ 27 25 0 0 0 0 0 0 0 0 1 V2000 5.7717 -3.1042 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.7717 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -2.2792 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.5474 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 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 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 12 1 1 0 0 0 0 1 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 G 11 1 CH3(CH2)6CH^2 G 12 1 CH2(CH2)6CH3 G 20 1 CH2(CH2)6CH3 M CHG 2 1 1 3 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 2 M SMT 1 CH3(CH2)6CH^2 M SBV 1 2 0.6000 0.0000 M SAL 2 8 12 13 14 15 16 17 18 19 M SBL 2 1 17 M SMT 2 CH2(CH2)6CH3 M SBV 2 17 -0.6000 0.0000 M SAL 3 8 20 21 22 23 24 25 26 27 M SBL 3 1 18 M SMT 3 CH2(CH2)6CH3 M SBV 3 18 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011862 > ALDRICH > 69485 > - > - > - > - > 16278278 $$$$ 25 23 0 0 0 0 0 0 0 0 1 V2000 0.6180 -2.1368 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6180 -2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -1.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -2.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -2.1740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4356 -2.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 -1.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 -2.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 20 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 2 0 M CHG 2 1 1 21 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SAL 1 1 20 M SBL 1 1 4 M SMT 1 CH3(CH2)14CH^2 M SBV 1 4 -4.7219 -5.1330 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134393 > ALDRICH > 396982 > FLUKA > 52373 > - > - > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 4.3062 -2.1523 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.3025 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 -2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 -1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -3.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -2.5895 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1.1205 -2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 -2.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 -2.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 -2.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 1 4 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 G 14 1 CH3(CH2)4CH^2 M CHG 2 1 1 8 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 1 3 M SMT 1 CH3(CH2)4CH^2 M SBV 1 3 0.6000 -0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134532 > ALDRICH > 380830 > - > - > - > - > 16278278 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -1.7847 -0.0387 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7847 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 0.3738 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 0.8637 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00545102 > ALDRICH > 523461 > - > - > - > - > 16278278 $$$$ 31 28 0 0 0 0 0 0 0 0 1 V2000 1.4393 -4.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -4.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 -4.7068 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.5991 -5.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -4.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -4.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 -4.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 -5.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -5.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -5.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 -3.9403 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.3418 -6.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -6.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -6.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -6.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -5.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 -6.1344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -4.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -4.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -4.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 -4.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -3.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -3.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 -3.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 -2.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 18 1 0 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 5 1 0 0 0 0 1 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 1 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 18 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 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 30 31 1 0 0 0 0 G 18 3 CH2(CH2)12CH3 M CHG 2 3 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 18 19 20 21 22 23 24 25 26 27 28 29 30 31 M SBL 1 1 2 M SMT 1 CH2(CH2)12CH3 M SBV 1 2 -0.4200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149985 > ALDRICH > 292796 > FLUKA > 13403 > - > - > 16278278 $$$$ 30 28 0 0 0 0 0 0 0 0 1 V2000 -3.5840 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 2.9225 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6180 3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 3.6544 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.7820 1.6033 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 8 9 1 0 0 0 8 10 1 0 0 0 8 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 3 26 27 28 M SBL 1 1 11 M SMT 1 CH2(CH2)16CH3 M SBV 1 11 -1.8714 0.9103 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149986 > ALDRICH > 229016 > - > - > - > - > 16278278 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -3.2834 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1425 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4584 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216634 > ALDRICH > 438324 > - > - > - > - > 16278278 $$$$ 30 28 0 0 0 0 0 0 0 0 1 V2000 -0.6318 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6318 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 3.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -3.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -0.9201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -0.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -1.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -0.9201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3343 -0.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037675 > ALDRICH > 369616 > - > - > - > - > 16278278 $$$$ 30 28 0 0 0 0 0 0 0 0 1 V2000 -0.6318 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6318 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 3.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -3.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -0.9201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -0.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -1.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -0.9201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3343 -0.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037675 > ALDRICH > 87303 > - > - > - > - > 16278278 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -3.1108 0.8298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3108 -0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 -1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 -0.1199 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2.6380 -1.1808 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 -1.1808 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011789 > ALDRICH > 139718 > FLUKA > 79253 > - > - > 16278278 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.5395 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8221 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 -1.2361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2515 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.6471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4121 -1.0241 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 2 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 -6.9940 2.9147 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012104 > ALDRICH > 293695 > - > - > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -1.9999 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1749 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 -0.2062 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011825 > ALDRICH > 241059 > FLUKA > 86612 > - > - > 16278278 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 -2.0871 1.0663 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -2.7533 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 0.2055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0377 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -0.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 11 1 0 0 0 14 10 1 0 0 0 15 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149989 > ALDRICH > 361224 > - > - > - > - > 16278278 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 5.5879 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -3.4083 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 -3.1271 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.7075 -3.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 -2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 -3.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -2.6808 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M CHG 2 5 1 9 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075396 > ALDRICH > 347604 > - > - > - > - > 16278278 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -0.4806 -0.0215 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4806 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 -0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 -0.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 0.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 0.8465 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011903 > SIGMA > B7045 > - > - > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 0.6180 -1.4420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6180 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -1.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 -0.5839 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 1 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 4 5 M SBL 1 1 3 M SMT 1 CH2CH3 M SBV 1 3 -4.4633 1.9117 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 12 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 2 1 5 M SMT 2 CH3(CH2)10CH^2 M SBV 2 5 -2.0653 5.4896 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043170 > ALDRICH > 44165 > SIGMA > D1784 > - > - > 16278278 $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 -2.5958 0.2099 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7348 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -1.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -0.1670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 0.7159 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8568 0.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150356 > ALDRICH > 358967 > - > - > - > - > 16278278 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -2.9672 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.2055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8238 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 1.0663 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 9 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 11 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011850 > ALDRICH > 293016 > - > - > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -2.3494 0.1306 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7738 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.2848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -0.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -0.2848 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2882 -1.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 18 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011637 > SIGMA-ALDRICH > 155837 > FLUKA > 86875 > - > - > 16278278 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -2.1816 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0381 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 0.0150 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011869 > ALDRICH > 234435 > FLUKA > 23068 > - > - > 16278278 $$$$ 25 23 0 0 0 0 0 0 0 0 1 V2000 0.6180 -2.1368 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6180 -2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -1.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -2.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -2.1740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4356 -2.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 -1.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 -2.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 20 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 2 0 M CHG 2 1 1 21 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SAL 1 1 20 M SBL 1 1 4 M SMT 1 CH3(CH2)14CH^2 M SBV 1 4 -4.7219 -5.1330 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134393 > ALDRICH > 374598 > FLUKA > 52373 > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -2.7670 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3381 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -0.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -0.1891 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 NHNH2 M SBV 1 7 -6.1038 5.0968 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012009 > ALDRICH > G900 > FLUKA > 48930 > - > - > 16278278 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 3.0906 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 -4.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -3.0104 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.7691 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 -2.5198 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 6.3707 -3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 -3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -3.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 G 14 10 CH2(CH2)10CH3 M CHG 2 10 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 14 15 16 17 18 19 20 21 22 23 24 25 M SBL 1 1 13 M SMT 1 CH2(CH2)10CH3 M SBV 1 13 -0.6000 0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011769 > ALDRICH > 247480 > - > - > - > - > 16278278 $$$$ 39 37 0 0 0 0 0 0 0 0 1 V2000 5.7717 -3.1042 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.7717 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -2.0292 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -0.5216 -3.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -3.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -3.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -3.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -3.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -3.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 -3.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -3.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -3.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 -3.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 -3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 -3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 -3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 -3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 -3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 -3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 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 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 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 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 1 15 1 0 0 0 0 16 1 1 0 0 0 0 1 28 1 0 0 0 0 1 2 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 32 33 1 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 37 38 1 0 0 0 0 38 39 1 0 0 0 0 G 15 1 CH3(CH2)10CH^2 G 16 1 CH2(CH2)10CH3 G 28 1 CH2(CH2)10CH3 M CHG 2 1 1 3 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 12 4 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 23 M SMT 1 CH3(CH2)10CH^2 M SBV 1 23 0.6000 0.0000 M SAL 2 12 16 17 18 19 20 21 22 23 24 25 26 27 M SBL 2 1 24 M SMT 2 CH2(CH2)10CH3 M SBV 2 24 -0.6000 0.0000 M SAL 3 12 28 29 30 31 32 33 34 35 36 37 38 39 M SBL 3 1 25 M SMT 3 CH2(CH2)10CH3 M SBV 3 25 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043303 > ALDRICH > 367729 > FLUKA > 91662 > - > - > 16278278 $$$$ 17 15 0 0 0 0 0 0 0 0 1 V2000 0.6180 -1.4420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6180 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.6170 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 4 M SMT 1 CH3(CH2)10CH^2 M SBV 1 4 -1.2489 5.9623 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011767 > FLUKA > 44240 > - > - > - > - > 16278278 $$$$ 19 16 0 0 0 0 0 0 0 0 1 V2000 -2.0775 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5019 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8413 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 0.0011 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 4.8413 0.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149970 > ALDRICH > 345857 > FLUKA > 86845 > - > - > 16278278 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 5.6135 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -3.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 -3.1021 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.1331 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9154 -3.2708 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 M CHG 2 7 1 11 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011905 > ALDRICH > 403245 > - > - > - > - > 16278278 $$$$ 35 32 0 0 0 0 0 0 0 0 1 V2000 2.2950 1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5367 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 1.5367 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 0.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 2.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 1.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 2.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 2.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 -1.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4785 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -1.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -2.3617 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 2 4 2 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 10 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 12 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 26 1 0 0 0 28 27 1 0 0 0 29 28 1 0 0 0 30 23 1 0 0 0 31 30 1 0 0 0 32 31 1 0 0 0 33 25 1 0 0 0 34 33 1 0 0 0 35 34 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00136019 > ALDRICH > P8533 > - > - > - > - > 16278278 $$$$ 34 32 0 0 0 0 0 0 0 0 1 V2000 9.0848 -3.1833 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 5.0925 -3.1042 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.0958 -3.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -3.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 -3.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -3.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8523 -3.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 -3.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -3.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 -3.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -3.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -3.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -3.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 -3.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -3.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -3.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -3.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -3.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 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 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 3 2 1 0 0 0 0 2 11 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 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 32 33 1 0 0 0 0 33 34 1 0 0 0 0 G 3 2 CH2(CH2)6CH3 G 11 2 CH2(CH2)6CH3 G 19 2 CH2(CH2)6CH3 G 27 2 H2C(H2C)6H3C M CHG 2 1 -1 2 1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 8 3 4 5 6 7 8 9 10 M SBL 1 1 11 M SMT 1 CH2(CH2)6CH3 M SBV 1 11 0.0000 0.6600 M SAL 2 8 11 12 13 14 15 16 17 18 M SBL 2 1 12 M SMT 2 CH2(CH2)6CH3 M SBV 2 12 -0.7600 0.0000 M SAL 3 8 19 20 21 22 23 24 25 26 M SBL 3 1 20 M SMT 3 CH2(CH2)6CH3 M SBV 3 20 0.0000 -0.6600 M SAL 4 8 27 28 29 30 31 32 33 34 M SBL 4 1 21 M SMT 4 H2C(H2C)6H3C M SBV 4 21 0.5700 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210102 > ALDRICH > 87991 > - > - > - > - > 16278278 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.7879 -0.7896 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.7879 -1.6118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -0.7896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.0325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 -0.7896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 0.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 0.8359 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7032 1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 6 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191607 > ALDRICH > 14001 > - > - > - > - > 16278278 $$$$ 40 38 0 0 0 0 0 0 0 0 1 V2000 -0.0752 0.4877 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0752 1.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7451 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 6.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 1.3458 0.0000 Br 0 5 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 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 1 39 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 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 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 CH2(CH2)16CH3 M SBV 1 3 0.7639 -2.6989 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 M SAL 2 3 37 38 39 M SBL 2 1 21 M SMT 2 CH3(CH2)16CH^2 M SBV 2 21 -0.6226 9.5553 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041975 > SIGMA > 40165 > - > - > - > - > 16278278 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -2.0744 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4988 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8382 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 -0.2017 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -0.2017 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 4.8382 -0.2017 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059123 > ALDRICH > 86918 > - > - > - > - > 16278278 $$$$ 34 32 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.2113 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2973 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8246 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -0.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8246 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0320 2.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0320 2.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 -0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -2.9640 0.0000 Br 0 5 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 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011863 > ALDRICH > 294136 > FLUKA > 88000 > - > - > 16278278 $$$$ 16 13 0 0 0 0 0 0 0 0 1 V2000 1.2555 -1.0886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2555 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -1.0886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0016 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 -1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -1.8191 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 -2.3195 -0.2722 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 1 14 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 2 7 8 M SMT 1 CH2(CH2)4CH^2 M SBV 1 7 -3.2172 5.5230 M SBV 1 8 -1.5201 5.1119 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011787 > FLUKA > 52590 > - > - > - > - > 16278278 $$$$ 21 19 0 0 0 0 0 0 0 0 1 V2000 10.5007 -5.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7799 -6.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0769 -5.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3561 -6.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 -5.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 -6.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -5.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 -5.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 -5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -5.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -5.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -5.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -5.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -5.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -5.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 -5.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -5.2875 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -1.4917 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -4.8454 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 2 1 0 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 17 20 1 0 0 0 0 3 4 1 0 0 0 0 G 16 0 (CH2)15CH3 M CHG 2 17 1 21 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 5 16 17 18 19 20 M SDI 1 4 -1.8700 -6.4600 -1.8700 -4.0800 M SMT 1 (CH2)15CH3 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011772 > ALDRICH > 855820 > FLUKA > 28959 > - > - > 16278278 $$$$ 17 10 0 0 0 0 0 0 0 0 1 V2000 -1.7272 0.7863 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9697 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 0.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 0.4426 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -0.3824 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3885 1.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 0.4254 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7272 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 1.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -0.2702 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 -0.0603 1.3965 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -0.9197 -1.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -1.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -1.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 -1.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 1 9 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149983 > FLUKA > 79413 > - > - > - > - > 16278278 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -0.2221 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6029 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.1375 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011721 > ALDRICH > 239941 > FLUKA > 26980 > SIGMA > C7017 > 16278278 $$$$ 28 28 0 0 1 0 0 0 0 0 1 V2000 2.5006 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.8801 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 6 0 0 3 6 2 0 0 0 7 1 1 0 0 0 7 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 11 15 2 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 14 1 0 0 0 20 21 1 0 0 0 5 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 28 2 0 0 0 22 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 22 23 24 25 26 27 28 M SBL 1 1 22 M SMT 1 Boc M SBV 1 22 -8.0166 4.1043 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065585 > ALDRICH > 15084 > - > - > - > - > 16278278 $$$$ 70 68 0 0 0 0 0 0 0 0 1 V2000 0.0859 0.2325 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3513 -5.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 -5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -4.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 -4.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -4.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 -4.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 -3.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -4.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 -3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -3.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 -3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8933 -2.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6859 -3.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2672 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0610 -2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5953 4.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8012 4.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2199 3.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4258 4.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 3.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0504 3.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 3.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 3.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8181 5.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5953 -3.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8016 -4.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2202 -3.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4276 -3.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -3.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 -3.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 -2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 -2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -2.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -1.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 0.1694 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.7674 -0.6528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 0.1694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 0.9915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5895 0.1694 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 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 1 33 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 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 1 49 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 1 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 66 69 1 0 0 0 66 70 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 M SAL 1 1 17 M SBL 1 1 1 M SMT 1 CH2(CH2)14CH3 M SBV 1 1 -3.0424 -0.0424 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 M SAL 2 1 33 M SBL 2 1 17 M SMT 2 CH3(CH2)14CH^2 M SBV 2 17 -4.5670 6.9849 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 15 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 M SAL 3 1 49 M SBL 3 1 33 M SMT 3 CH3(CH2)14CH^2 M SBV 3 33 1.4244 10.3339 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 15 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 M SAL 4 1 65 M SBL 4 1 49 M SMT 4 CH2(CH2)14CH3 M SBV 4 49 4.2016 1.2274 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863121 > ALDRICH > 87287 > - > - > - > - > 16278278 $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 0.6180 -1.7980 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6180 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.9730 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 4 M SMT 1 CH3(CH2)12CH^2 M SBV 1 4 -0.5369 6.3183 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011770 > FLUKA > 87210 > - > - > - > - > 16278278 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 4.9004 -3.7188 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.3826 -3.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -3.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -3.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -4.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -4.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -4.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 -3.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 -3.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 -3.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 -2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7564 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 -4.6834 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 1 1 17 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000893 > ALDRICH > 689718 > - > - > - > - > 16278278 $$$$ 27 25 0 0 0 0 0 0 0 0 1 V2000 5.7717 -3.1042 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.7717 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -2.2792 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.5474 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 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 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 12 1 1 0 0 0 0 1 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 G 11 1 CH3(CH2)6CH^2 G 12 1 CH2(CH2)6CH3 G 20 1 CH2(CH2)6CH3 M CHG 2 1 1 3 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 2 M SMT 1 CH3(CH2)6CH^2 M SBV 1 2 0.6000 0.0000 M SAL 2 8 12 13 14 15 16 17 18 19 M SBL 2 1 17 M SMT 2 CH2(CH2)6CH3 M SBV 2 17 -0.6000 0.0000 M SAL 3 8 20 21 22 23 24 25 26 27 M SBL 3 1 18 M SMT 3 CH2(CH2)6CH3 M SBV 3 18 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011862 > ALDRICH > 205613 > - > - > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -2.0228 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -0.4202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8561 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 -0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.2311 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4395 0.1814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036149 > FLUKA > 16991 > - > - > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 0.0113 0.6041 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3110 -0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 2.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 1.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 2.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 1.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3345 1.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -3.1700 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011856 > ALDRICH > 241970 > FLUKA > 88001 > - > - > 16278278 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -3.0678 -0.4663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -0.0538 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3533 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -0.0710 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 7 2 0 6 8 1 0 6 9 1 0 6 10 1 0 M CHG 2 6 1 11 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012011 > ALDRICH > C2409 > FLUKA > 21760 > - > - > 16278278 $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 -1.7908 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2152 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -0.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 -0.0728 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043221 > ALDRICH > 358665 > FLUKA > 86871 > - > - > 16278278 $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 -1.7908 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2152 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -0.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 -0.0728 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043221 > ALDRICH > 79989 > FLUKA > 86871 > - > - > 16278278 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CH3CH2OH M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003568 > FLUKA > 02884 > - > - > - > - > 16278278 $$$$ 30 28 0 0 0 0 0 0 0 0 1 V2000 2.2175 -3.4604 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.8725 -3.4458 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.8725 -2.8458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 -3.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 -4.0458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -3.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 -4.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -4.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -4.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -4.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 -4.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 -4.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 -3.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -3.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 -3.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 -4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 -4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -3.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -3.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 -3.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -3.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 1 25 1 0 0 0 0 13 18 1 0 0 0 0 18 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 7 1 1 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 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 G 7 1 CH2(CH2)4CH3 G 19 1 CH2(CH2)4CH3 G 13 1 CH2(CH2)4CH3 G 25 1 H2C(H2C)4H3C M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 6 7 8 9 10 11 12 M SBL 1 1 9 M SMT 1 CH2(CH2)4CH3 M SBV 1 9 -0.0100 0.6700 M SAL 2 6 19 20 21 22 23 24 M SBL 2 1 11 M SMT 2 CH2(CH2)4CH3 M SBV 2 11 -0.0100 -0.6600 M SAL 3 6 13 14 15 16 17 18 M SBL 3 1 10 M SMT 3 CH2(CH2)4CH3 M SBV 3 10 -0.7600 0.0100 M SAL 4 6 25 26 27 28 29 30 M SBL 4 1 3 M SMT 4 H2C(H2C)4H3C M SBV 4 3 0.5600 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043321 > ALDRICH > 87315 > - > - > - > - > 16278278 $$$$ 24 22 0 0 0 0 0 0 0 0 1 V2000 -2.0594 -0.0016 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0565 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 2.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 3.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -2.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 -0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 -2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -3.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -0.2095 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 2.6503 -0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 -0.2095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 0 0 1 17 1 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210106 > ALDRICH > 88009 > - > - > - > - > 16278278 $$$$ 78 76 0 0 0 0 0 0 0 0 1 V2000 9.3723 -3.2896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3723 -3.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7744 -3.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3723 -2.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9702 -3.2896 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4738 -3.0854 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.4773 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 -3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 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 37 38 1 0 0 0 0 38 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 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 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 6 43 1 0 0 0 0 6 78 1 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 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 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 7 6 1 0 0 0 0 6 25 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 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 32 33 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 G 25 6 CH2(CH2)16CH3 G 7 6 CH2(CH2)16CH3 G 43 6 CH2(CH2)16CH3 G 78 6 CH3(CH2)16CH^2 M CHG 2 5 -1 6 1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 M SAL 1 3 40 41 42 M SBL 1 1 43 M SMT 1 CH2(CH2)16CH3 M SBV 1 43 -0.7500 0.0000 M SAL 2 15 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 M SAL 2 3 22 23 24 M SBL 2 1 42 M SMT 2 CH2(CH2)16CH3 M SBV 2 42 0.0000 0.6700 M SAL 3 15 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 M SAL 3 3 58 59 60 M SBL 3 1 19 M SMT 3 CH2(CH2)16CH3 M SBV 3 19 0.0000 -0.6600 M SAL 4 15 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 M SAL 4 3 76 77 78 M SBL 4 1 20 M SMT 4 CH3(CH2)16CH^2 M SBV 4 20 0.6000 -0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00467981 > FLUKA > 87988 > - > - > - > - > 16278278 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 -1.8817 -0.0288 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 0.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -0.6100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08277046 > ALDRICH > 11268 > - > - > - > - > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -2.7903 0.1099 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3193 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -0.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 0.0001 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.2695 1.4998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 0.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 0.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -1.4998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011827 > ALDRICH > 242144 > FLUKA > 86619 > - > - > 16278278 $$$$ 64 60 0 0 0 0 0 0 0 0 1 V2000 -3.3019 0.1278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7264 0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 0.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 0.2366 0.0000 Fe 0 7 0 0 0 0 0 0 0 0 0 0 4.8326 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 -1.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -1.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 0.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 1.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 1.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 0.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -2.6222 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5974 -2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -2.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 -2.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 -3.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1145 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 -1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 -3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 -3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -3.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 2.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5115 3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 3.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 3.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8282 3.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 2.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8509 1.8459 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 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 23 1 0 0 0 18 25 1 0 0 0 18 27 1 0 0 0 18 29 1 0 0 0 19 20 3 0 0 0 21 22 3 0 0 0 23 24 3 0 0 0 25 26 3 0 0 0 27 28 3 0 0 0 29 30 3 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 31 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 31 40 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 44 31 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 48 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 48 57 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 61 48 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043209 > FLUKA > 93406 > - > - > - > - > 16278278 $$$$ 26 24 0 0 0 0 0 0 0 0 1 V2000 1.3042 -2.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -1.4167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3083 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 -2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.5000 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 1.0458 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 9 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 11 1 0 0 0 0 20 13 1 0 0 0 0 21 12 1 0 0 0 0 22 14 1 0 0 0 0 23 18 1 0 0 0 0 24 15 1 0 0 0 0 25 17 1 0 0 0 0 26 16 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270146 > FLUKA > 88013 > - > - > - > - > 16278278 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 2.2284 0.1372 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -1.2895 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 1.4986 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4686 2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 2 10 1 0 0 0 3 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 12 13 14 15 16 17 18 19 20 21 M SBL 1 1 11 M SMT 1 CH2(CH2)8CH3 M SBV 1 11 -2.4276 1.3180 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270130 > ALDRICH > 13371 > - > - > - > - > 16278278 $$$$ 50 48 0 0 0 0 0 0 0 0 1 V2000 5.1446 -3.1021 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 9.1902 -3.1187 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 5.1467 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 -2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 -3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 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 24 25 1 0 0 0 0 25 26 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 3 1 1 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 1 50 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 32 33 1 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 37 38 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 20 21 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 G 15 1 CH2(CH2)10CH3 G 27 1 CH2(CH2)10CH3 G 3 1 CH2(CH2)10CH3 G 50 1 CH3(CH2)10CH^2 M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 12 15 16 17 18 19 20 21 22 23 24 25 26 M SBL 1 1 12 M SMT 1 CH2(CH2)10CH3 M SBV 1 12 -0.7600 0.0000 M SAL 2 12 27 28 29 30 31 32 33 34 35 36 37 38 M SBL 2 1 13 M SMT 2 CH2(CH2)10CH3 M SBV 2 13 0.0000 -0.6600 M SAL 3 12 3 4 5 6 7 8 9 10 11 12 13 14 M SBL 3 1 11 M SMT 3 CH2(CH2)10CH3 M SBV 3 11 0.0000 0.6600 M SAL 4 12 39 40 41 42 43 44 45 46 47 48 49 50 M SBL 4 1 14 M SMT 4 CH3(CH2)10CH^2 M SBV 4 14 0.5700 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216748 > ALDRICH > 87250 > - > - > - > - > 16278278 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 2.5083 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 1.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 2.6750 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 -2.0667 -0.6583 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -3.1417 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 1 1 0 0 0 0 5 4 1 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 M CHG 2 3 -1 4 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043181 > FLUKA > 86648 > - > - > - > - > 16278278 $$$$ 32 30 0 0 0 0 0 0 0 0 1 V2000 0.6181 -2.5103 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6181 -3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 -1.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -2.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -2.5103 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -6.0526 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -2.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -3.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -2.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -1.5563 0.0000 Cl 0 5 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 5 3 1 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 1 25 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 7 26 1 0 0 0 26 27 1 0 0 0 7 28 1 0 0 0 28 29 1 0 0 0 7 30 1 0 0 0 30 31 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 3 23 24 25 M SBL 1 1 7 M SMT 1 CH3(CH2)16CH^2 M SBV 1 7 0.6379 8.6210 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 26 27 M SBL 2 1 25 M SMT 2 OCH3 M SBV 2 25 -5.1514 2.5692 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 28 29 M SBL 3 1 27 M SMT 3 OCH3 M SBV 3 27 -3.9426 2.8941 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 30 31 M SBL 4 1 29 M SMT 4 OCH3 M SBV 4 29 -4.4394 3.3942 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054224 > ALDRICH > 435708 > FLUKA > 40958 > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 0.0113 0.5091 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3110 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3345 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 -3.0750 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011857 > ALDRICH > 258962 > FLUKA > 88006 > - > - > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -1.7511 -0.0645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7511 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 0.3380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -0.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 1.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 0.3380 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 4 1 0 0 0 2 3 1 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 2 0 0 0 10 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041977 > FLUKA > 86649 > - > - > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -1.7919 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2164 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -0.4166 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8413 -0.0041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 -0.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -0.4166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863762 > FLUKA > 17045 > - > - > - > - > 16278278 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 -1.6710 -0.0723 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0955 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0084 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00171701 > FLUKA > 86837 > - > - > - > - > 16278278 $$$$ 24 22 0 0 0 0 0 0 0 0 1 V2000 1.3542 -3.7750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0042 -3.7750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1792 -3.7750 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.5292 -3.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8292 -3.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3542 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -1.4292 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.5292 -2.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -4.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -3.7750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.7750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -4.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 2 2 0 0 0 0 11 4 1 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 19 10 1 0 0 0 0 20 10 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 19 1 0 0 0 0 24 17 1 0 0 0 0 M CHG 2 3 -1 10 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863120 > FLUKA > 87267 > - > - > - > - > 16278278 $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 -0.7941 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7941 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 1.0828 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.1933 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149992 > ALDRICH > 86605 > SIGMA > 113042 > - > - > 16278278 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -2.2033 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6277 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -0.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -0.0728 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 3 0 0 0 19 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043222 > ALDRICH > 86864 > - > - > - > - > 16278278 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 -0.8240 -0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 0.7204 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2560 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 1.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.3651 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0873 -2.0771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0873 -0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -1.3651 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 1 6 1 0 0 0 7 3 1 0 0 0 4 8 1 0 0 0 9 5 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041978 > ALDRICH > 86645 > FLUKA > 86643 > - > - > 16278278 $$$$ 32 30 0 0 0 0 0 0 0 0 1 V2000 4.8175 -3.1021 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.5738 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -3.1812 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 4.8218 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 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 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 3 1 0 0 0 0 5 1 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 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 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 G 5 1 CH2(CH2)12CH3 G 19 1 CH2(CH2)12CH3 M CHG 2 1 1 4 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 14 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 9 M SMT 1 CH2(CH2)12CH3 M SBV 1 9 -0.0100 0.6600 M SAL 2 14 19 20 21 22 23 24 25 26 27 28 29 30 31 32 M SBL 2 1 7 M SMT 2 CH2(CH2)12CH3 M SBV 2 7 -0.0100 -0.6700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191429 > ALDRICH > 40225 > - > - > - > - > 16278278 $$$$ 57 55 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.8580 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8250 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1038 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3918 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6799 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9679 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 -3.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8319 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5439 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2559 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9679 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6799 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3918 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1038 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 3.8119 0.0000 Br 0 5 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 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 1 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 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 1 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SAL 1 3 18 19 20 M SBL 1 1 2 M SMT 1 CH2(CH2)16CH3 M SBV 1 2 2.3499 9.2417 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 M SAL 2 3 36 37 38 M SBL 2 1 20 M SMT 2 CH2(CH2)16CH3 M SBV 2 20 -3.0840 2.5718 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 15 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 M SAL 3 3 54 55 56 M SBL 3 1 38 M SMT 3 CH2(CH2)16CH3 M SBV 3 38 -9.7539 8.0057 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077823 > ALDRICH > 69486 > FLUKA > 69488 > - > - > 16278278 $$$$ 15 13 0 0 0 0 0 0 0 0 1 V2000 6.6923 -3.9937 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 6.0392 -3.1033 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.0392 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 -3.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6392 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043201 > ALDRICH > 90802 > - > - > - > - > 16278278 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.5528 0.1504 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 0.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.1504 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1529 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5118 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 0.0004 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1168 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 -1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011831 > ALDRICH > 134473 > FLUKA > 86650 > - > - > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -1.6254 -0.0050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1008 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 0.0380 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2933 0.0380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 0.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 5 1 0 0 0 4 5 1 0 0 0 1 7 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 2 3 M SBL 1 1 1 M SMT 1 CH2CH3 M SBV 1 1 -5.5696 4.5690 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SBL 2 1 3 M SMT 2 CH3CH^2 M SBV 2 3 -6.6308 4.3176 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 6 7 M SBL 3 1 5 M SMT 3 CH3CH^2 M SBV 3 5 -7.1760 4.5651 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 8 9 M SBL 4 1 7 M SMT 4 CH2CH3 M SBV 4 7 -5.6253 5.5766 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036150 > FLUKA > 86628 > - > - > - > - > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -1.6254 -0.0050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1008 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 0.0380 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2933 0.0380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 0.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 5 1 0 0 0 4 5 1 0 0 0 1 7 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 2 3 M SBL 1 1 1 M SMT 1 CH2CH3 M SBV 1 1 -5.5696 4.5690 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SBL 2 1 3 M SMT 2 CH3CH^2 M SBV 2 3 -6.6308 4.3176 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 6 7 M SBL 3 1 5 M SMT 3 CH3CH^2 M SBV 3 5 -7.1760 4.5651 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 8 9 M SBL 4 1 7 M SMT 4 CH2CH3 M SBV 4 7 -5.6253 5.5766 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036150 > FLUKA > 86629 > - > - > - > - > 16278278 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 -1.6925 -0.1245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1170 0.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -1.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 -0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 1.2361 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 23 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270142 > ALDRICH > 86908 > - > - > - > - > 16278278 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 2.0791 0.4932 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -1.4387 1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 1.8546 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6178 2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 1.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 6 2 0 0 0 2 10 1 0 0 0 3 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 12 13 14 15 16 17 18 19 20 21 22 23 M SBL 1 1 11 M SMT 1 CH2(CH2)10CH3 M SBV 1 11 -1.8648 0.9620 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00137276 > ALDRICH > 13380 > - > - > - > - > 16278278 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 -1.1693 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1693 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.0450 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 2.4858 0.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -0.6688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 -0.6688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 -0.1657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 0.8466 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 0.6301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 1 6 1 0 6 7 1 0 1 8 1 0 8 9 1 0 10 11 1 0 10 12 1 0 10 13 1 0 10 14 1 0 10 15 1 0 10 16 1 0 M CHG 2 1 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SMT 1 PF6- M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043179 > ALDRICH > 434116 > FLUKA > 86627 > - > - > 16278278 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -1.5625 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9870 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 -0.1158 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 0.7092 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3264 -0.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192466 > FLUKA > 86905 > - > - > - > - > 16278278 $$$$ 26 24 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.1596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2975 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -1.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -1.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3303 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 -2.9123 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011858 > ALDRICH > 252816 > FLUKA > 87302 > - > - > 16278278 $$$$ 38 39 0 0 0 0 0 0 0 0 1 V2000 -2.7239 0.3567 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1483 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 -0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0898 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 -0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -0.0014 0.0000 Si 0 5 0 0 0 0 0 0 0 0 0 0 3.5183 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 0.2121 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.5848 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 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 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 23 18 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 25 1 0 0 0 26 32 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 26 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274218 > ALDRICH > 441457 > - > - > - > - > 16278278 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 -2.4528 0.0003 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4128 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 0.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 0.0003 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9569 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 0.9893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 0.0003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -0.9895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192470 > ALDRICH > 420115 > FLUKA > 86647 > - > - > 16278278 $$$$ 30 28 0 0 0 0 0 0 0 0 1 V2000 -8.5125 -4.7333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 -2.9083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.3208 -3.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -6.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6917 -5.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -0.2333 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.0667 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8125 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 4.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 11 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043185 > FLUKA > 87311 > - > - > - > - > 16278278 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -2.4621 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6371 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 -0.1289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 -0.1289 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 3 1 0 0 0 10 11 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066552 > ALDRICH > 358711 > FLUKA > 86613 > - > - > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -0.1220 -0.7933 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1778 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 0.2224 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011840 > ALDRICH > 225568 > FLUKA > 88104 > - > - > 16278278 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -2.6051 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -0.2048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1762 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8906 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011630 > ALDRICH > 245070 > FLUKA > 87695 > - > - > 16278278 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 0.2442 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4082 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6087 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 1.2418 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 8 1 2 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 8 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00080690 > ALDRICH > 458694 > FLUKA > 94910 > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 4.6684 -3.2033 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.6684 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -4.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -3.1875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -3.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -2.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 -3.1875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041979 > FLUKA > 88121 > - > - > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 4.6684 -3.2033 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.6684 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -4.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -3.1875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -3.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -2.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 -3.1875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041979 > FLUKA > 88122 > - > - > - > - > 16278278 $$$$ 36 34 0 0 0 0 0 0 0 0 1 V2000 5.7904 -3.3125 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.7904 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2246 -2.5312 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 6.3943 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0582 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 36 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 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 21 22 1 0 0 0 0 22 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 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 G 5 1 CH2(CH2)14CH3 G 36 1 CH3(CH2)14CH^2 M CHG 2 1 1 4 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SAL 1 1 20 M SBL 1 1 9 M SMT 1 CH2(CH2)14CH3 M SBV 1 9 -0.6100 0.0100 M SAL 2 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 M SAL 2 1 36 M SBL 2 1 6 M SMT 2 CH3(CH2)14CH^2 M SBV 2 6 0.6000 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191428 > ALDRICH > 420220 > FLUKA > 37167 > - > - > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -0.6109 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0353 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 0.0011 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 1 8 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 11 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011842 > ALDRICH > 235954 > FLUKA > 88120 > - > - > 16278278 $$$$ 26 24 0 0 0 0 0 0 0 0 1 V2000 1.1337 -2.1812 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.3007 -2.3125 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.1327 -2.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -2.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 -3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 -3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 -2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 -2.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -2.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 -2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 -2.1831 0.0000 C 0 0 0 0 0 0 0 0 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 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 3 1 1 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 26 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 G 3 1 CH2(CH2)4CH3 G 9 1 CH2(CH2)4CH3 G 15 1 CH2(CH2)4CH3 G 26 1 CH3(CH2)4CH^2 M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 6 3 4 5 6 7 8 M SBL 1 1 16 M SMT 1 CH2(CH2)4CH3 M SBV 1 16 0.0100 0.7600 M SAL 2 6 9 10 11 12 13 14 M SBL 2 1 17 M SMT 2 CH2(CH2)4CH3 M SBV 2 17 -0.7800 0.0100 M SAL 3 6 15 16 17 18 19 20 M SBL 3 1 18 M SMT 3 CH2(CH2)4CH3 M SBV 3 18 0.0000 -0.6900 M SAL 4 6 21 22 23 24 25 26 M SBL 4 1 19 M SMT 4 CH3(CH2)4CH^2 M SBV 4 19 0.5700 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041981 > ALDRICH > 87307 > - > - > - > - > 16278278 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 -1.0195 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 0.2595 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0604 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -1.1899 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7219 -1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -1.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 1 6 1 0 0 0 7 3 1 0 0 0 4 8 1 0 0 0 9 5 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043180 > ALDRICH > 86609 > - > - > - > - > 16278278 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.7373 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 -0.1876 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5706 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 0.0014 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7250 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270145 > FLUKA > 87697 > - > - > - > - > 16278278 $$$$ 21 19 0 0 0 0 0 0 0 0 1 V2000 -5.2841 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5911 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8901 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7536 -0.7583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0886 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1819 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7536 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1819 0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7204 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3182 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1819 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5212 1.2622 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011773 > ALDRICH > 52366 > - > - > - > - > 16278278 $$$$ 50 48 0 0 0 0 0 0 0 0 1 V2000 5.0503 -3.0729 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 9.2382 -3.1208 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 5.0524 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 -4.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8405 -3.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 -3.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -3.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -3.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 -3.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -3.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 -3.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -3.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -3.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -3.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -3.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 -3.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -3.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -3.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -3.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 -3.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -3.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 -3.0745 0.0000 C 0 0 0 0 0 0 0 0 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 24 25 1 0 0 0 0 25 26 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 3 1 1 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 1 50 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 32 33 1 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 37 38 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 20 21 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 G 15 1 CH2(CH2)10CH3 G 27 1 CH2(CH2)10CH3 G 3 1 CH2(CH2)10CH3 G 50 1 CH3(CH2)10CH^2 M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 12 15 16 17 18 19 20 21 22 23 24 25 26 M SBL 1 1 12 M SMT 1 CH2(CH2)10CH3 M SBV 1 12 -0.7800 0.0000 M SAL 2 12 27 28 29 30 31 32 33 34 35 36 37 38 M SBL 2 1 13 M SMT 2 CH2(CH2)10CH3 M SBV 2 13 0.0000 -0.6900 M SAL 3 12 3 4 5 6 7 8 9 10 11 12 13 14 M SBL 3 1 11 M SMT 3 CH2(CH2)10CH3 M SBV 3 11 0.0000 0.7500 M SAL 4 12 39 40 41 42 43 44 45 46 47 48 49 50 M SBL 4 1 14 M SMT 4 CH3(CH2)10CH^2 M SBV 4 14 0.5700 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043168 > ALDRICH > 87249 > - > - > - > - > 16278278 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 4.6566 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -3.0562 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.6566 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 -3.9479 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 5.4424 -3.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -3.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 -3.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 -3.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 -3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 G 6 2 CH2(CH2)6CH3 M CHG 2 2 1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 6 7 8 9 10 11 12 13 M SBL 1 1 1 M SMT 1 CH2(CH2)6CH3 M SBV 1 1 -0.7900 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051873 > ALDRICH > 75091 > - > - > - > - > 16278278 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -1.3174 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7418 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 0.6087 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -0.1058 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.4979 -0.6891 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012110 > ALDRICH > 301590 > FLUKA > 86902 > - > - > 16278278 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 4.6587 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 -3.1812 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.6587 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 -3.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6758 -2.4792 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 5.4445 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 -3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 9 8 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 G 6 2 CH2(CH2)6CH3 M CHG 2 2 1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 6 7 8 9 10 11 12 13 M SBL 1 1 1 M SMT 1 CH2(CH2)6CH3 M SBV 1 1 -0.7900 0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059977 > ALDRICH > 75094 > - > - > - > - > 16278278 $$$$ 25 23 0 0 0 0 0 0 0 0 1 V2000 -3.5646 -0.1789 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9891 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3285 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -0.0787 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7561 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 20 19 2 0 0 0 21 20 1 0 0 0 22 21 2 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 23 25 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043225 > ALDRICH > 49350 > - > - > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 4.7684 -3.2033 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.7684 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8076 -2.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 -3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -4.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1871 -2.9687 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.5871 -2.9687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7871 -2.9687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1871 -3.5687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1871 -2.3687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 2 1 1 14 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00031619 > ALDRICH > 88128 > - > - > - > - > 16278278 $$$$ 31 31 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6047 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5724 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 0.8562 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 7 13 1 0 7 14 1 0 4 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 21 30 1 0 M CHG 2 21 1 31 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011742 > SIGMA-ALDRICH > 70585 > - > - > - > - > 16278278 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 4.0875 1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.5083 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.9958 2.3208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1750 2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 10 2 0 0 0 0 17 11 1 0 0 0 0 18 16 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 2 1 3 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041976 > FLUKA > 87259 > - > - > - > - > 16278278 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 4.0875 1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.5083 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.9958 2.3208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1750 2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 10 2 0 0 0 0 17 11 1 0 0 0 0 18 16 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 2 1 3 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041976 > FLUKA > 87263 > - > - > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -0.5330 -1.9937 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.4673 -2.0417 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 -0.5340 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 -2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 -1.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 -1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 1 1 0 0 0 0 1 8 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 G 13 1 CH2(CH2)3CH3 G 3 1 CH2(CH2)3CH3 G 8 1 CH2(CH2)3CH3 G 18 1 H2C(H2C)3H3C M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 5 13 14 15 16 17 M SBL 1 1 1 M SMT 1 CH2(CH2)3CH3 M SBV 1 1 -0.0100 -0.6900 M SAL 2 5 3 4 5 6 7 M SBL 2 1 15 M SMT 2 CH2(CH2)3CH3 M SBV 2 15 0.0000 0.7600 M SAL 3 5 8 9 10 11 12 M SBL 3 1 16 M SMT 3 CH2(CH2)3CH3 M SBV 3 16 -0.7900 0.0000 M SAL 4 5 18 19 20 21 22 M SBL 4 1 6 M SMT 4 H2C(H2C)3H3C M SBV 4 6 0.5600 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041980 > ALDRICH > 88003 > - > - > - > - > 16278278 $$$$ 34 32 0 0 0 0 0 0 0 0 1 V2000 4.5548 -7.0083 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.4920 -6.9604 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.4910 -7.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -7.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -8.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -8.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -7.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -7.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -6.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -6.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 -6.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -6.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -7.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -7.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8059 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 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 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 3 2 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 2 34 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 3 4 1 0 0 0 0 4 5 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 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 G 15 2 CH2(CH2)4CH3 G 3 2 CH2(CH2)4CH3 G 9 2 CH2(CH2)4CH3 G 34 2 CH3(CH2)12CH^2 M CHG 2 1 -1 2 1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 6 15 16 17 18 19 20 M SBL 1 1 11 M SMT 1 CH2(CH2)4CH3 M SBV 1 11 0.0000 -0.6900 M SAL 2 6 3 4 5 6 7 8 M SBL 2 1 9 M SMT 2 CH2(CH2)4CH3 M SBV 2 9 0.0100 0.7600 M SAL 3 6 9 10 11 12 13 14 M SBL 3 1 10 M SMT 3 CH2(CH2)4CH3 M SBV 3 10 -0.7800 0.0100 M SAL 4 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 M SBL 4 1 12 M SMT 4 CH3(CH2)12CH^2 M SBV 4 12 0.5700 0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791064 > ALDRICH > 10863 > - > - > - > - > 16278278 $$$$ 74 72 0 0 0 0 0 0 0 0 1 V2000 5.8521 -2.9542 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.6548 -3.9167 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 6.1903 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -1.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -1.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -2.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -1.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -2.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -2.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 -3.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -3.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -3.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 -3.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 -3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -3.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 -3.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -3.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 -3.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -5.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -5.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -5.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -5.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -4.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -5.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -4.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -4.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -4.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -4.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 -4.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 -4.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -3.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -3.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -3.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 -3.3814 0.0000 C 0 0 0 0 0 0 0 0 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 37 38 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 1 3 1 0 0 0 0 1 38 1 0 0 0 0 39 1 1 0 0 0 0 1 74 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 54 55 1 0 0 0 0 55 56 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 21 22 1 0 0 0 0 22 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 G 3 1 CH2(CH2)16CH3 G 38 1 CH3(CH2)16CH^2 G 39 1 CH2(CH2)16CH3 G 74 1 CH3(CH2)16CH^2 M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SAL 1 3 18 19 20 M SBL 1 1 11 M SMT 1 CH2(CH2)16CH3 M SBV 1 11 -0.3300 -0.5500 M SAL 2 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 M SAL 2 3 36 37 38 M SBL 2 1 12 M SMT 2 CH3(CH2)16CH^2 M SBV 2 12 0.4900 -0.4900 M SAL 3 15 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 M SAL 3 3 54 55 56 M SBL 3 1 13 M SMT 3 CH2(CH2)16CH3 M SBV 3 13 -0.3200 0.4500 M SAL 4 15 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 M SAL 4 3 72 73 74 M SBL 4 1 14 M SMT 4 CH3(CH2)16CH^2 M SBV 4 14 0.5000 0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043172 > ALDRICH > 358738 > FLUKA > 87990 > - > - > 16278278 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 2.1156 -1.3007 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.2595 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 -0.2895 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3423 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 6 7 8 9 10 11 M SBL 1 1 4 M SMT 1 ^CH2(CH2)4CH3 M SBV 1 4 -4.9442 4.1051 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051872 > ALDRICH > 53272 > - > - > - > - > 16278278 $$$$ 40 38 0 0 0 0 0 0 0 0 1 V2000 2.9967 -4.4000 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.7529 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -4.4479 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.0002 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7988 -4.0396 0.0000 C 0 0 0 0 0 0 0 0 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 3 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 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 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 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 G 5 1 CH2(CH2)16CH3 G 23 1 CH2(CH2)16CH3 M CHG 2 1 1 4 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SAL 1 3 20 21 22 M SBL 1 1 6 M SMT 1 CH2(CH2)16CH3 M SBV 1 6 -0.0100 0.6700 M SAL 2 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 M SAL 2 3 38 39 40 M SBL 2 1 8 M SMT 2 CH2(CH2)16CH3 M SBV 2 8 -0.0100 -0.6600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055540 > ALDRICH > 40167 > - > - > - > - > 16278278 $$$$ 27 25 0 0 0 0 0 0 0 0 1 V2000 1.6063 -3.3947 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.8438 -3.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -2.7316 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2.4025 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 -3.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -3.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 -3.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -3.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 -4.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -4.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -4.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -4.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -4.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -4.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -4.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -4.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -2.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -2.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 -2.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 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 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 1 4 1 0 0 0 0 1 12 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 G 4 1 CH2(CH2)6CH3 G 12 1 CH2(CH2)6CH3 G 20 1 CH2(CH2)6CH3 M CHG 2 1 1 3 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 17 M SMT 1 CH2(CH2)6CH3 M SBV 1 17 -0.8000 -0.0300 M SAL 2 8 12 13 14 15 16 17 18 19 M SBL 2 1 18 M SMT 2 CH2(CH2)6CH3 M SBV 2 18 -0.0300 0.7000 M SAL 3 8 20 21 22 23 24 25 26 27 M SBL 3 1 2 M SMT 3 CH2(CH2)6CH3 M SBV 3 2 0.0000 -0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043161 > ALDRICH > 365718 > FLUKA > 69483 > - > - > 16278278 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 1.5725 -0.9382 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 -0.1648 -0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 0.1160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8321 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 7 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054229 > FLUKA > 04980 > - > - > - > - > 16278278 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 2.3686 -0.9543 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -0.5047 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 0.4071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3162 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 0.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 2 11 1 0 0 0 13 5 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040547 > ALDRICH > 13410 > - > - > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -0.4318 0.0001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8678 0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -2.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 2.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -2.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 2.1383 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011829 > ALDRICH > 235938 > FLUKA > 86638 > - > - > 16278278 $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 4.0212 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 -3.0687 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.0212 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1444 -3.1167 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 4.8104 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 G 6 2 CH2(CH2)12CH3 M CHG 2 2 1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SBL 1 1 1 M SMT 1 CH2(CH2)12CH3 M SBV 1 1 -0.7900 0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059968 > ALDRICH > 87212 > - > - > - > - > 16278278 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -1.7511 -0.0645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7511 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 0.3380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 -0.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 1.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 0.3380 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 4 1 0 0 0 2 3 1 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 2 0 0 0 10 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041977 > FLUKA > 86646 > - > - > - > - > 16278278 $$$$ 15 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.3476 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2975 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 0.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -1.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 -0.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4092 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -2.1002 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011847 > ALDRICH > 70444 > FLUKA > 90874 > - > - > 16278278 $$$$ 27 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 -4.6792 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.6750 1.4208 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 -1.3458 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3500 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0250 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6750 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -4.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6917 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6917 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 9 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 27 12 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043162 > FLUKA > 69487 > - > - > - > - > 16278278 $$$$ 23 21 0 0 0 0 0 0 0 0 1 V2000 -6.5603 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8534 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1463 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0010 -0.7548 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3809 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4264 -2.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0010 2.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4264 0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2704 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5633 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4264 -0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9654 0.9629 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043171 > ALDRICH > 359246 > FLUKA > 74765 > - > - > 16278278 $$$$ 17 15 0 0 0 0 0 0 0 0 1 V2000 2.2603 -2.3257 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.5951 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -1.4005 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6350 -1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 4 M SMT 1 ^CH2(CH2)10CH3 M SBV 1 4 -2.7110 5.1301 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041974 > ALDRICH > 44242 > FLUKA > 17104 > - > - > 16278278 $$$$ 25 23 0 0 0 0 0 0 0 0 1 V2000 -2.1991 0.1286 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6235 0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 1.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -0.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 -0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 0.0569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.4694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9506 -0.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 0.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -0.1140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -1.1078 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -1.1078 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 18 21 2 0 0 0 18 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042585 > ALDRICH > 86888 > FLUKA > 86895 > - > - > 16278278 $$$$ 28 27 0 0 0 0 0 0 0 0 1 V2000 2.8903 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 -0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -1.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.5648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 0.1606 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0274 1.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -0.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -0.4129 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3965 0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 -0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 -1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 -1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 12 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 12 21 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 25 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043227 > ALDRICH > 358681 > FLUKA > 86916 > - > - > 16278278 $$$$ 40 45 0 0 0 0 0 0 0 0 1 V2000 -0.9324 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -0.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 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 5 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 22 2 0 0 0 23 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 23 1 0 0 0 24 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 39 24 2 0 0 0 1 40 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151523 > ALDRICH > 223832 > FLUKA > 15261 > - > - > 16278278 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -1.2912 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7156 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -0.0212 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 3.2329 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 18 19 20 M SMT 1 -SCN M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012140 > ALDRICH > 323314 > FLUKA > 86886 > - > - > 16278278 $$$$ 66 64 0 0 0 0 0 0 0 0 1 V2000 5.0814 -3.1481 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 9.3585 -3.2446 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 5.0805 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 -2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -3.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 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 32 33 1 0 0 0 0 33 34 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 1 51 1 0 0 0 0 1 35 1 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 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 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 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 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 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 G 3 1 CH2(CH2)14CH3 G 19 1 CH2(CH2)14CH3 G 35 1 H2C(H2C)14CH3 G 51 1 CH2(CH2)14CH3 M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SAL 1 1 18 M SBL 1 1 13 M SMT 1 CH2(CH2)14CH3 M SBV 1 13 0.0000 -0.8200 M SAL 2 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 M SAL 2 1 34 M SBL 2 1 14 M SMT 2 CH2(CH2)14CH3 M SBV 2 14 -0.7300 0.0200 M SAL 3 15 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 M SAL 3 1 50 M SBL 3 1 12 M SMT 3 H2C(H2C)14CH3 M SBV 3 12 0.6700 0.0100 M SAL 4 15 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 M SAL 4 1 66 M SBL 4 1 11 M SMT 4 CH2(CH2)14CH3 M SBV 4 11 -0.0100 0.7700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075496 > ALDRICH > 367524 > FLUKA > 87298 > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -1.8019 0.0344 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2868 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 1.4647 -0.8221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 0.8221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 0 0 0 1 4 1 0 0 0 5 1 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011745 > ALDRICH > T19550 > FLUKA > 87747 > - > - > 16278278 $$$$ 10 7 0 0 0 0 0 0 0 0 1 V2000 1.5227 1.1563 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.9292 -0.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 0.3293 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.8837 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 0.3374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 M CHG 2 1 -1 5 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012888 > ALDRICH > 284556 > FLUKA > 06730 > - > - > 16278278 $$$$ 16 12 0 0 0 0 0 0 0 0 1 V2000 -3.8672 0.4261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 1.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -0.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 0.4261 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6922 0.4261 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3438 0.5550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3438 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 0.4691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8672 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -1.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150012 > ALDRICH > 325414 > - > - > - > - > 16278278 $$$$ 16 12 0 0 0 0 0 0 0 0 1 V2000 -3.8672 0.4261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 1.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -0.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 0.4261 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6922 0.4261 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3438 0.5550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3438 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 0.4691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8672 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -1.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150012 > ALDRICH > 87743 > - > - > - > - > 16278278 $$$$ 20 18 0 0 0 0 0 0 0 0 1 V2000 -1.3488 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7732 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 -0.3736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 -0.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 0.4485 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043223 > ALDRICH > 86884 > - > - > - > - > 16278278 $$$$ 34 32 0 0 0 0 0 0 0 0 1 V2000 -0.0208 1.3739 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5547 1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 1.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 1.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 2.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 2.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -1.3761 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 0.5977 -0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 -0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 -2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 -0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -1.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -2.1502 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 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 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 18 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 18 27 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 31 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061526 > ALDRICH > 477230 > FLUKA > 03569 > - > - > 16278278 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 -1.6533 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6123 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 0.2499 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1.1973 -0.1998 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.3860 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00032165 > FLUKA > 87744 > - > - > - > - > 16278278 $$$$ 23 21 0 0 0 0 0 0 0 0 1 V2000 -2.5279 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9523 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 -0.5025 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1483 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 2 0 0 0 22 21 1 0 0 0 19 23 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043410 > ALDRICH > 63287 > - > - > - > - > 16278278 $$$$ 38 36 0 0 0 0 0 0 0 0 1 V2000 0.9199 -3.9241 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.9080 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 -3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -2.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -4.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -4.1397 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5685 -3.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -4.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -4.1397 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3399 -4.1379 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7781 -3.9334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -4.6869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -4.4867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5341 -4.8153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -5.0045 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 -3.8632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9991 -3.5347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -3.3454 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 -4.2121 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8943 -4.7299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 -4.5406 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7646 -3.4447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2650 -3.1162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0635 -2.9269 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4912 -4.0657 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9140 -4.4885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0746 -4.4824 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0929 -3.5600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5924 -3.2315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 -4.0396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7939 -3.0422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2761 -3.3412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4950 -2.5256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3117 -2.7432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 10 11 2 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 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 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 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 G 14 10 CF2(CF2)6CF3 M CHG 2 1 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 M SAL 1 10 29 30 31 32 33 34 35 36 37 38 M SBL 1 1 3 M SMT 1 CF2(CF2)6CF3 M SBV 1 3 -0.7700 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066497 > ALDRICH > 365289 > FLUKA > 77288 > - > - > 16278278 $$$$ 25 23 0 0 0 0 0 0 0 0 1 V2000 0.5081 -2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -1.5510 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5909 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 3.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 3.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -2.7770 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 4.6048 -3.5992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 -2.7770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -1.9549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 -2.7770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SAL 1 1 20 M SBL 1 1 4 M SMT 1 ^CH2(CH2)14CH3 M SBV 1 4 -1.1356 6.4036 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00144896 > ALDRICH > 52364 > - > - > - > - > 16278278 $$$$ 21 19 0 0 0 0 0 0 0 0 1 V2000 -1.9935 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4180 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9577 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -0.3807 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0513 0.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -0.1118 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7574 -0.4043 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 20 2 0 0 0 20 18 1 0 0 0 20 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043202 > ALDRICH > 359173 > FLUKA > 86883 > - > - > 16278278 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -1.8680 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2924 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 -0.2604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9174 0.1521 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 0.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -0.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 19 21 2 0 0 0 19 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043226 > FLUKA > 86877 > - > - > - > - > 16278278 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.1928 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2974 -0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 1.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -2.2261 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043200 > ALDRICH > 32598 > - > - > - > - > 16278278 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -2.2890 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.2055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1456 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -0.1110 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059972 > ALDRICH > 438278 > FLUKA > 69437 > - > - > 16278278 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.3092 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7336 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -0.4830 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.2911 0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 19 1 0 0 0 20 23 2 0 0 0 22 24 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210091 > ALDRICH > 86841 > - > - > - > - > 16278278 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.2411 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.4678 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6167 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 -0.0049 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011788 > ALDRICH > 135321 > - > - > - > - > 16278278 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.9460 -3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 -2.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 -2.8896 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.0245 -3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 -2.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2091 -2.9208 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M CHG 2 7 1 11 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011790 > ALDRICH > 199168 > FLUKA > 79263 > - > - > 16278278 $$$$ 27 25 0 0 0 0 0 0 0 0 1 V2000 5.7717 -3.1042 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.7717 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -2.2792 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.5474 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 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 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 12 1 1 0 0 0 0 1 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 G 11 1 CH3(CH2)6CH^2 G 12 1 CH2(CH2)6CH3 G 20 1 CH2(CH2)6CH3 M CHG 2 1 1 3 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 2 M SMT 1 CH3(CH2)6CH^2 M SBV 1 2 0.6000 0.0000 M SAL 2 8 12 13 14 15 16 17 18 19 M SBL 2 1 17 M SMT 2 CH2(CH2)6CH3 M SBV 2 17 -0.6000 0.0000 M SAL 3 8 20 21 22 23 24 25 26 27 M SBL 3 1 18 M SMT 3 CH2(CH2)6CH3 M SBV 3 18 0.0000 0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011862 > ALDRICH > 91042 > - > - > - > - > 16278278 $$$$ 38 36 0 0 0 0 0 0 0 0 1 V2000 2.7863 -3.7396 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 7.6387 -3.9682 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.6387 -4.5682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6387 -3.3682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2366 -3.9682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -3.9682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 -4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -4.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 -3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 -3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -4.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -3.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -4.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -3.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -4.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -3.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 -4.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -3.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 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 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 13 14 1 0 0 0 0 2 5 1 0 0 0 0 6 2 1 0 0 0 0 1 38 1 0 0 0 0 7 1 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 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 37 38 1 0 0 0 0 G 23 1 CH2(CH2)6CH3 G 15 1 CH2(CH2)6CH3 G 7 1 CH2(CH2)6CH3 G 38 1 CH3(CH2)6CH^2 M CHG 2 1 1 2 -1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 8 23 24 25 26 27 28 29 30 M SBL 1 1 2 M SMT 1 CH2(CH2)6CH3 M SBV 1 2 -0.0100 -0.6600 M SAL 2 8 15 16 17 18 19 20 21 22 M SBL 2 1 1 M SMT 2 CH2(CH2)6CH3 M SBV 2 1 -0.7600 0.0100 M SAL 3 8 7 8 9 10 11 12 13 14 M SBL 3 1 29 M SMT 3 CH2(CH2)6CH3 M SBV 3 29 0.0000 0.6700 M SAL 4 8 31 32 33 34 35 36 37 38 M SBL 4 1 28 M SMT 4 CH3(CH2)6CH^2 M SBV 4 28 0.5700 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216752 > ALDRICH > 88012 > - > - > - > - > 16278278 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -0.8099 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0151 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 0.0000 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011626 > SIGMA-ALDRICH > 195758 > FLUKA > 87709 > - > - > 16278278 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.3849 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2985 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.9467 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011629 > ALDRICH > 235946 > FLUKA > 87740 > - > - > 16278278 $$$$ 32 30 0 0 0 0 0 0 0 0 1 V2000 5.7354 -3.1583 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 6.0344 -3.6761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 -3.6761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -3.1583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 -2.6405 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 -2.6405 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -3.1583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -3.2396 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.6550 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 -4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -4.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -4.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -3.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -3.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -3.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -3.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -3.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -3.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 9 8 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 32 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 1 2 1 0 0 0 0 1 3 1 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 21 22 1 0 0 0 0 22 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 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 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 G 21 8 CH2(CH2)4CH3 G 15 8 CH2(CH2)4CH3 G 9 8 CH2(CH2)4CH3 G 32 8 CH3(CH2)4CH^2 M CHG 2 1 -1 8 1 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 6 21 22 23 24 25 26 M SBL 1 1 4 M SMT 1 CH2(CH2)4CH3 M SBV 1 4 0.0000 -0.6600 M SAL 2 6 15 16 17 18 19 20 M SBL 2 1 3 M SMT 2 CH2(CH2)4CH3 M SBV 2 3 -0.7500 0.0100 M SAL 3 6 9 10 11 12 13 14 M SBL 3 1 2 M SMT 3 CH2(CH2)4CH3 M SBV 3 2 0.0000 0.6700 M SAL 4 6 27 28 29 30 31 32 M SBL 4 1 5 M SMT 4 CH3(CH2)4CH^2 M SBV 4 5 0.5700 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674550 > ALDRICH > 87308 > - > - > - > - > 16278278 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 -1.6710 -0.0723 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0955 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0084 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00171701 > FLUKA > 86850 > - > - > - > - > 16278278 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -0.8777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8075 -0.1862 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5220 -0.5987 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8075 0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -0.5987 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 5 1 0 3 5 1 0 4 5 1 0 6 7 1 0 6 8 2 0 6 9 1 0 M CHG 4 5 1 6 1 7 -1 9 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 1 2 3 4 5 6 7 8 9 M SMT 1 (CH3)4N(NO3) M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043103 > ALDRICH > 425257 > FLUKA > 87742 > - > - > 16278278 $$$$ 38 36 0 0 0 0 0 0 0 0 1 V2000 2.9167 -6.4583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7458 -6.4583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9167 -5.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -7.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -4.4792 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.0917 -6.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -6.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9375 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 10 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 25 1 0 0 0 0 23 34 1 0 0 0 0 24 23 1 0 0 0 0 25 33 1 0 0 0 0 26 13 1 0 0 0 0 27 26 1 0 0 0 0 28 14 1 0 0 0 0 29 11 1 0 0 0 0 30 28 1 0 0 0 0 31 30 1 0 0 0 0 32 27 1 0 0 0 0 33 29 1 0 0 0 0 34 12 1 0 0 0 0 35 15 1 0 0 0 0 36 17 1 0 0 0 0 37 16 1 0 0 0 0 38 18 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04040056 > ALDRICH > 87981 > - > - > - > - > 16278278 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -1.5402 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.1208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3735 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 -0.0950 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011628 > SIGMA-ALDRICH > T19526 > FLUKA > 87719 > - > - > 16278278 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -0.8099 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0151 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 0.0000 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011626 > SIGMA-ALDRICH > 426296 > FLUKA > 87709 > - > - > 16278278 $$$$ 78 80 0 0 0 0 0 0 0 0 1 V2000 1.2292 -5.1465 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 0.4470 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -4.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -5.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -4.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -5.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -5.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -4.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -7.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -7.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -5.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -3.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -4.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -4.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -6.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -5.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -6.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 -5.4215 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.6529 -3.7354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3650 -4.1465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -4.4475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 -3.3243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -6.5575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9839 -6.9687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 -5.8455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -6.1464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -6.5575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9017 -6.1464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -5.8455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 -6.9687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -2.6798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2561 -1.9677 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 -2.2687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -3.3918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -7.5702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2421 -8.2823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -7.9813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -6.8582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -7.5702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2291 -8.2823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -7.1591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 -6.8582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -3.7084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9017 -4.1196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -2.9964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 -3.2973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -2.7227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2293 -2.0107 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.1339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -3.4348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3899 -4.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 -5.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -4.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 -4.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 -4.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -3.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 -3.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -3.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 -3.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 -4.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3275 -5.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 -5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -5.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -5.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 -5.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -5.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 -6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -6.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 18 1 0 0 0 0 13 21 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 5 18 2 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 6 22 2 0 0 0 0 13 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 11 25 1 0 0 0 0 12 23 2 0 0 0 0 7 22 1 0 0 0 0 8 24 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 8 39 1 0 0 0 0 13 47 1 0 0 0 0 10 31 1 0 0 0 0 9 55 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 12 43 1 0 0 0 0 7 35 1 0 0 0 0 6 51 1 0 0 0 0 11 27 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 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 1 5 1 0 0 0 0 6 16 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 59 1 0 0 0 0 26 78 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 7 19 2 0 0 0 0 8 15 1 0 0 0 0 9 20 2 0 0 0 0 27 28 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 G 55 9 CF3 G 35 7 CF3 G 47 13 CF3 G 69 26 (CH2)4CH3 G 59 26 (CH2)4CH3 G 68 26 (CH2)4CH3 G 27 11 CF3 G 43 12 CF3 G 31 10 CF3 G 51 6 CF3 G 39 8 CF3 G 78 26 (CH2)4CH3 M CHG 2 1 -1 26 1 M STY 8 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP 7 SUP 8 SUP M STY 4 9 SUP 10 SUP 11 SUP 12 SUP M SLB 8 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 M SLB 4 9 9 10 10 11 11 12 12 M SAL 1 4 55 56 57 58 M SBL 1 1 37 M SMT 1 CF3 M SBV 1 37 0.7100 -0.3700 M SAL 2 4 35 36 37 38 M SBL 2 1 42 M SMT 2 CF3 M SBV 2 42 0.4100 0.7100 M SAL 3 4 47 48 49 50 M SBL 3 1 35 M SMT 3 CF3 M SBV 3 35 -0.7100 0.4100 M SAL 4 5 69 70 71 72 73 M SBL 4 1 58 M SMT 4 (CH2)4CH3 M SBV 4 58 -0.9700 0.3500 M SAL 5 5 59 60 61 62 63 M SBL 5 1 59 M SMT 5 (CH2)4CH3 M SBV 5 59 -1.0300 -0.5900 M SAL 6 5 64 65 66 67 68 M SBL 6 1 57 M SMT 6 (CH2)4CH3 M SBV 6 57 -0.0300 -1.3400 M SAL 7 4 27 28 29 30 M SBL 7 1 44 M SMT 7 CF3 M SBV 7 44 -0.3800 -0.7100 M SAL 8 4 43 44 45 46 M SBL 8 1 41 M SMT 8 CF3 M SBV 8 41 0.7000 0.4100 M SAL 9 4 31 32 33 34 M SBL 9 1 36 M SMT 9 CF3 M SBV 9 36 -0.4200 0.7100 M SAL 10 4 51 52 53 54 M SBL 10 1 43 M SMT 10 CF3 M SBV 10 43 0.4100 -0.7000 M SAL 11 4 39 40 41 42 M SBL 11 1 34 M SMT 11 CF3 M SBV 11 34 -0.7000 -0.4200 M SAL 12 5 74 75 76 77 78 M SBL 12 1 60 M SMT 12 (CH2)4CH3 M SBV 12 60 0.0000 1.1600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095531 > FLUKA > 17361 > - > - > - > - > 16278278 $$$$ 28 26 0 0 0 0 0 0 0 0 1 V2000 5.0210 -3.1299 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.3836 -3.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7773 -3.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 -3.2896 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 5.0211 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 -2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0291 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -4.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -4.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -4.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -4.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 -4.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 -4.1914 0.0000 C 0 0 0 0 0 0 0 0 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 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 17 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 17 18 1 0 0 0 0 18 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 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 G 5 1 CH2(CH2)10CH3 G 17 1 CH2(CH2)10CH3 M CHG 2 1 1 4 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 12 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 8 M SMT 1 CH2(CH2)10CH3 M SBV 1 8 0.0000 -0.7800 M SAL 2 12 17 18 19 20 21 22 23 24 25 26 27 28 M SBL 2 1 9 M SMT 2 CH2(CH2)10CH3 M SBV 2 9 0.0000 0.7700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041969 > ALDRICH > 359025 > FLUKA > 36785 > - > - > 16278278 $$$$ 39 37 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.8760 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8250 1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8319 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 2.6580 0.0000 I 0 5 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 1 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 1 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 3 4 5 6 7 8 9 10 11 12 13 14 M SBL 1 1 2 M SMT 1 CH2(CH2)10CH3 M SBV 1 2 -8.3359 5.8635 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 12 15 16 17 18 19 20 21 22 23 24 25 26 M SBL 2 1 14 M SMT 2 CH2(CH2)10CH3 M SBV 2 14 -3.8020 2.5656 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 12 27 28 29 30 31 32 33 34 35 36 37 38 M SBL 3 1 26 M SMT 3 CH2(CH2)10CH3 M SBV 3 26 -0.5040 7.0995 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075595 > ALDRICH > 374350 > - > - > - > - > 16278278 $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 -2.5958 0.2099 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7348 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -1.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -0.1670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 0.7159 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8568 0.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150356 > ALDRICH > 87726 > - > - > - > - > 16278278 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 1.2084 -0.0659 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 1.6195 -0.7779 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -0.7779 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -0.0659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 0.6461 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.6461 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -0.0659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0306 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 1 2 3 4 5 6 7 M SMT 1 PF6- M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012012 > ALDRICH > 87725 > - > - > - > - > 16278278 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 -0.9656 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3900 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 0.0647 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043224 > ALDRICH > 86878 > - > - > - > - > 16278278 $$$$ 78 76 0 0 0 0 0 0 0 0 1 V2000 0.0830 0.2728 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2208 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3231 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1711 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8831 5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -5.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 -5.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -5.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -5.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -4.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -5.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -4.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -4.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -3.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1247 -4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 -3.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4987 -3.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0800 -3.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8726 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4539 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2477 -2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7894 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9956 -4.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4143 -4.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6217 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0404 -3.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2478 -3.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6665 -3.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -3.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -2.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -2.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -2.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7894 5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9953 5.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4140 4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6199 4.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0386 4.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2445 4.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8691 4.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2877 3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 3.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 3.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 3.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 3.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 2.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 -0.0051 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.6355 -0.8273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 -0.0051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 -0.0051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 19 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 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 1 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 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 1 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 1 73 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 74 75 1 0 0 0 74 76 1 0 0 0 74 77 1 0 0 0 74 78 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 M SAL 1 3 17 18 19 M SBL 1 1 1 M SMT 1 CH3(CH2)16CH^2 M SBV 1 1 2.4894 10.9908 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 M SAL 2 3 35 36 37 M SBL 2 1 19 M SMT 2 CH2(CH2)16CH3 M SBV 2 19 -2.8551 -0.6993 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 15 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 M SAL 3 3 53 54 55 M SBL 3 1 37 M SMT 3 CH2(CH2)16CH3 M SBV 3 37 5.3957 0.5838 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 15 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 M SAL 4 3 71 72 73 M SBL 4 1 55 M SMT 4 CH3(CH2)16CH^2 M SBV 4 55 -4.3857 7.3443 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863124 > ALDRICH > 87986 > - > - > - > - > 16278278 $$$$ 23 21 0 0 0 0 0 0 0 0 1 V2000 2.8450 0.0229 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6700 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5161 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8223 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0934 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 -0.0201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 0.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 -0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 -0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 -0.0201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863119 > ALDRICH > 87217 > - > - > - > - > 16278278 $$$$