15 17 0 0 0 0 0 0 0 0 1 V2000 4.0330 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 -8.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -8.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -6.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 -6.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 -5.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -5.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 -8.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -8.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4006 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -6.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 -4.9388 0.0000 N 0 0 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 1 6 1 0 0 0 0 5 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 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001177 > ALDRICH > 149101 > - > - > - > - > 16356835 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 1 10 1 0 3 11 1 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010596 > ALDRICH > 283711 > - > - > - > - > 16356835 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.1422 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 11 15 1 0 0 0 8 16 1 0 0 0 16 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025950 > ALDRICH > 102539 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.8243 -2.8835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3016 -2.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -2.8944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7914 -3.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -4.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -2.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -2.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -2.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008143 > ALDRICH > D206709 > - > - > - > - > 16356835 $$$$ 26 29 0 0 0 0 0 0 0 0 1 V2000 0.3395 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 -1.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 1.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 9 1 0 4 10 1 0 2 5 2 0 2 6 1 0 1 7 2 0 1 8 1 0 9 16 1 0 10 14 1 0 3 11 1 0 4 12 1 0 5 13 1 0 6 14 2 0 7 15 1 0 8 16 2 0 11 17 2 0 11 18 1 0 12 19 2 0 12 20 1 0 17 21 1 0 18 22 2 0 19 23 1 0 20 24 2 0 22 25 1 0 24 26 1 0 9 15 2 0 10 13 2 0 21 25 2 0 23 26 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003016 > ALDRICH > D205206 > FLUKA > 42790 > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 10 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041891 > ALDRICH > 338354 > - > - > - > - > 16356835 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 4.6969 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -2.9012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7361 -3.2012 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2557 -2.9012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7753 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -3.7991 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2165 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -3.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 -3.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042893 > ALDRICH > 38438 > - > - > - > - > 16356835 $$$$ 26 29 0 0 0 0 0 0 0 0 1 V2000 1.7862 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 9 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 11 2 0 10 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007898 > ALDRICH > 159506 > - > - > - > - > 16356835 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 0.0704 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 -0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 -1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 1 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 1 0 0 0 1 18 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011694 > ALDRICH > 261491 > - > - > - > - > 16356835 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 4.0610 -3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -3.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 -3.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -3.5899 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8358 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -2.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 -3.3402 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 7.2943 -2.7449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5465 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 -2.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8594 -2.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2967 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -3.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 8 7 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 9 1 0 0 0 0 2 7 1 0 0 0 0 5 1 1 0 0 0 0 5 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863582 > ALDRICH > 495956 > - > - > - > - > 16356835 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -3.7516 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 0.5131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 0.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 6 12 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 1 19 1 0 0 0 19 20 1 0 0 0 11 21 1 0 0 0 21 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -8.3295 4.3896 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 19 20 M SBL 2 1 18 M SMT 2 ^OCH3 M SBV 2 18 -9.4000 4.5952 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 21 22 M SBL 3 1 20 M SMT 3 OCH3 M SBV 3 20 -8.3295 4.3896 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010748 > FLUKA > 93373 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.4674 -2.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -3.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0026 -3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5560 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5455 -2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0207 -2.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 -2.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 -3.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -3.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -3.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -4.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 -3.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 3 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008063 > ALDRICH > 137022 > - > - > - > - > 16356835 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -1.1756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 1 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 6 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010780 > ALDRICH > 299774 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.2932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008530 > ALDRICH > 183512 > - > - > - > - > 16356835 $$$$ 19 22 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 6 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 7 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003699 > ALDRICH > A47052 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 2 0 3 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035765 > ALDRICH > 346683 > - > - > - > - > 16356835 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0742 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.6195 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 14 1 0 0 0 0 6 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 15 6 NO2 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 0.0000 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683544 > ALDRICH > 525669 > - > - > - > - > 16356835 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -5.6294 3.3591 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 OCH3 M SBV 2 13 -5.2734 3.1535 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00067696 > ALDRICH > 334774 > - > - > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.8758 1.5257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -1.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003718 > ALDRICH > C97806 > - > - > - > - > 16356835 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.2670 -0.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 1 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 3 4 5 6 7 8 M SBL 1 1 2 M SMT 1 CH2(CH2)4CH3 M SBV 1 2 -4.4192 5.2110 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 9 10 11 12 13 14 M SBL 2 1 8 M SMT 2 CH3(CH2)4CH^2 M SBV 2 8 -5.3092 4.9027 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027293 > ALDRICH > 460966 > - > - > - > - > 16356835 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.6700 1.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 3 4 5 6 7 8 9 10 11 12 13 14 M SBL 1 1 2 M SMT 1 CH2(CH2)10CH3 M SBV 1 2 -0.0212 2.1626 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026574 > ALDRICH > 460958 > - > - > - > - > 16356835 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.2064 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -0.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 -0.3161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SMT 1 • xHCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276817 > ALDRICH > 661694 > - > - > - > - > 16356835 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.4582 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -3.2667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4974 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 -3.2667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5366 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 -4.1646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0544 -4.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 -4.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 -2.3687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5366 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040501 > ALDRICH > 374989 > - > - > - > - > 16356835 $$$$ 32 32 0 0 0 0 0 0 0 0 1 V2000 0.6918 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 0.2568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -2.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 -2.2157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -3.0370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -2.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -3.0362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -2.2131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -0.0816 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -0.9453 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -0.5294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -1.4812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 0.5776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.4344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.0246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 0.1201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 2.8070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 1.9025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 2.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 3.0370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 2.5229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 1.4872 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 29 32 1 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 10 23 24 25 26 27 28 29 30 31 32 M SBL 1 1 8 M SMT 1 CF2(CF2)6CF3 M SBV 1 8 -0.0009 0.8265 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791092 > ALDRICH > 73037 > - > - > - > - > 16356835 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.6278 -1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -2.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -2.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -1.8357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -3.6326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2258 -3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -4.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -1.8357 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2915 -2.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134096 > ALDRICH > 273104 > - > - > - > - > 16356835 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 3.5720 -0.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -0.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -0.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 2 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 7 12 1 0 0 0 4 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025619 > ALDRICH > 542431 > - > - > - > - > 16356835 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4092 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009431 > SIGMA-ALDRICH > 90781 > FLUKA > 90782 > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0223 1.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 -1.5257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007867 > ALDRICH > 222178 > - > - > - > - > 16356835 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 2.1385 2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 3.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 3.7003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -3.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 2.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 17 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 8 M SMT 1 CH3(CH2)8CH^2 M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007918 > ALDRICH > 233536 > - > - > - > - > 16356835 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003579 > ALDRICH > A38606 > FLUKA > 06760 > - > - > 16356835 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 3.2925 -1.3249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 2.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -2.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015060 > ALDRICH > 464287 > FLUKA > 40100 > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004770 > ALDRICH > D34108 > FLUKA > 33680 > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.7253 0.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -4.6869 2.5057 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026299 > ALDRICH > 412627 > - > - > - > - > 16356835 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 6 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 6 1 0 0 0 5 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004773 > ALDRICH > 128929 > - > - > - > - > 16356835 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.4941 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 1.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008152 > ALDRICH > 94200 > - > - > - > - > 16356835 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.9416 -6.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -7.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 -6.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -7.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 -7.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -6.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -5.1867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -7.6678 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9319 -8.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -8.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 -6.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3626 -6.0088 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9515 -5.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0747 -5.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7737 -6.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 2 4 1 0 0 0 0 1 3 2 0 0 0 0 4 6 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 8 5 t-Bu G 12 6 t-Bu M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 8 9 10 11 M SBL 1 1 1 M SDI 1 4 4.6500 -7.3500 4.8500 -7.7000 M SMT 1 t-Bu M SBV 1 1 0.7100 0.4200 M SAL 2 4 12 13 14 15 M SBL 2 1 2 M SDI 2 4 7.2200 -6.3200 7.0200 -5.9600 M SMT 2 t-Bu M SBV 2 2 -0.7100 -0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010338 > ALDRICH > 275735 > FLUKA > 34560 > - > - > 16356835 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 3.2925 -1.3249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 2.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -2.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015060 > ALDRICH > 538639 > FLUKA > 40100 > - > - > 16356835 $$$$ 17 20 0 0 0 0 0 0 0 0 1 V2000 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 4 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 14 15 1 0 15 16 2 0 16 5 1 0 13 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004140 > ALDRICH > A77903 > FLUKA > 09339 > - > - > 16356835 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 3.6514 -1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 5 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 8 9 10 11 12 13 14 15 16 17 18 19 M SBL 1 1 8 M SMT 1 CH3(CH2)10CH^2 M SBV 1 8 -3.7823 6.7069 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007919 > FLUKA > 44175 > - > - > - > - > 16356835 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 0.2327 -0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -1.2361 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 1.2361 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 -0.4125 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 6 3 1 0 7 6 1 0 8 7 1 0 4 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 2 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 5 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 8 M SMT 1 ^TMS M SBV 1 8 0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 13 14 15 16 M SBL 2 1 12 M SMT 2 TMS M SBV 2 12 -0.7120 -0.4111 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 17 18 19 20 M SBL 3 1 16 M SMT 3 TMS M SBV 3 16 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054848 > FLUKA > 09329 > - > - > - > - > 16356835 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -1.6489 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.3698 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6483 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -0.3681 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6483 0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -0.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -1.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 1.0411 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1.1935 1.0841 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 2 13 1 0 13 14 1 0 10 15 1 0 15 16 1 0 M CHG 4 2 1 10 1 17 -1 18 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134590 > FLUKA > 36792 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 1 V2000 0.7345 -0.5207 0.0000 C 0 0 3 0 0 0 0 0 0 -0.5172 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.7345 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 1.9897 -1.2034 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7345 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5172 -2.6862 0.0000 C 0 0 0 0 0 0 0 0 0 1.9897 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4793 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 3.2069 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9517 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7345 -3.4103 0.0000 C 0 0 0 0 0 0 0 0 0 1.9897 3.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4793 3.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9517 -2.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0.7345 3.7759 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 10 14 1 0 0 0 12 15 1 0 0 0 11 14 2 0 0 0 13 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00467853 > ALDRICH > 43116 > - > - > - > - > 16356835 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3660 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008154 > ALDRICH > 325163 > FLUKA > 44172 > - > - > 16356835 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 7.2134 -3.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -2.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -2.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -2.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -2.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -2.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 -3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -3.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -3.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2166 -3.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 -3.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0480 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6252 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0477 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6249 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0474 -1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6246 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0470 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 -2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 -1.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 -2.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0488 -2.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 G 13 1 CH3(CH2)10CH^2 G 25 1 CH3(CH2)10CH^2 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 12 2 3 4 5 6 7 8 9 10 11 12 13 M SBL 1 1 3 M SMT 1 CH3(CH2)10CH^2 M SBV 1 3 0.4200 0.4200 M SAL 2 12 14 15 16 17 18 19 20 21 22 23 24 25 M SBL 2 1 4 M SMT 2 CH3(CH2)10CH^2 M SBV 2 4 0.5900 -0.6100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041918 > ALDRICH > 36784 > - > - > - > - > 16356835 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1002 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2706 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008159 > ALDRICH > 74750 > FLUKA > 74752 > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3080 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 0.4125 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012192 > ALDRICH > 303615 > - > - > - > - > 16356835 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.8504 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 14 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 8 M SMT 1 CH3(CH2)4CH2^O M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007868 > ALDRICH > 222100 > - > - > - > - > 16356835 $$$$ 25 28 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -2.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 2 8 1 0 4 20 1 0 6 14 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012371 > ALDRICH > 272515 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.2652 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 11 13 1 0 10 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -0.8221 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007790 > ALDRICH > 209880 > - > - > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7157 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.7685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -1.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 7 12 1 0 7 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008833 > ALDRICH > 209872 > - > - > - > - > 16356835 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 15 16 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009933 > ALDRICH > 270083 > - > - > - > - > 16356835 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -2.4700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -2.4700 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4714 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 9 1 0 0 0 9 14 2 0 0 0 14 10 1 0 0 0 7 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 15 2 0 0 0 11 21 1 0 0 0 18 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009665 > ALDRICH > 230219 > - > - > - > - > 16356835 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.3558 -1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -0.8051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 1.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 12 2 1 0 12 3 1 1 13 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 6 11 1 6 12 13 1 0 14 15 1 0 4 14 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074750 > ALDRICH > 180378 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0201 0.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 1 0 2 6 1 0 3 7 1 0 3 8 1 0 4 9 1 0 5 10 1 0 6 11 1 0 7 12 1 0 8 13 1 0 11 14 1 0 13 15 1 0 12 15 1 0 10 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003846 > ALDRICH > 307017 > - > - > - > - > 16356835 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 8 9 10 11 12 M SBL 1 1 8 M SMT 1 CH3(CH2)3CH^2 M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007926 > ALDRICH > 222135 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.3887 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -0.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003018 > ALDRICH > 185493 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -4.2014 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 2.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 0.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035788 > ALDRICH > 523828 > - > - > - > - > 16356835 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8504 3.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 4.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 4.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 4.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 3.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 3.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 4.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -4.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -4.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -3.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 2.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 21 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 8 9 10 11 12 13 14 15 16 17 18 19 20 21 M SBL 1 1 8 M SMT 1 CH3(CH2)12CH^2 M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009804 > ALDRICH > 233552 > - > - > - > - > 16356835 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.7825 1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 3.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 3.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -3.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 15 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 8 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 CH3(CH2)6CH^2 M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007929 > ALDRICH > 233528 > - > - > - > - > 16356835 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.8504 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 14 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 8 M SMT 1 CH3(CH2)5CH^2 M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007928 > ALDRICH > 305073 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.3887 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -0.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003018 > ALDRICH > 128937 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7837 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 2 0 4 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007784 > ALDRICH > 100803 > - > - > - > - > 16356835 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009427 > ALDRICH > 247111 > - > - > - > - > 16356835 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 5 2 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 3 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015270 > ALDRICH > 472034 > - > - > - > - > 16356835 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.2070 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 2.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5508 -2.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 21 1 0 0 0 2 5 1 0 0 0 2 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066507 > ALDRICH > O7805 > - > - > - > - > 16356835 $$$$ 25 25 0 0 0 0 0 0 0 0 1 V2000 3.7379 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 -2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 -0.8699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 3 23 24 25 M SBL 1 1 8 M SMT 1 CH3(CH2)16CH^2 M SBV 1 8 -1.1828 6.4115 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093874 > ALDRICH > 233579 > - > - > - > - > 16356835 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 3.2064 4.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 5.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 5.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 5.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 4.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 3.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 5.5501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -5.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -4.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -3.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -3.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 2.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 3.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 23 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 1 23 M SBL 1 1 8 M SMT 1 CH3(CH2)14CH^2 M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007920 > ALDRICH > 233560 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.7406 -2.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 -3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -4.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 -3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -4.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -4.0575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -2.2575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 7 14 1 0 0 0 0 3 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00269648 > ALDRICH > 536369 > - > - > - > - > 16356835 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.4957 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.0298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4957 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.4409 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0692 1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7812 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 11 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 13 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 15 M SMT 1 NO2 M SBV 1 15 -3.9481 2.8617 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 17 18 19 M SBL 2 1 18 M SMT 2 NO2 M SBV 2 18 -4.6601 4.0949 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007223 > ALDRICH > 117994 > - > - > - > - > 16356835 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1002 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2706 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008159 > ALDRICH > O1408 > FLUKA > 74752 > - > - > 16356835 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 7 11 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274226 > ALDRICH > 443336 > - > - > - > - > 16356835 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -1.0262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 8 1 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009521 > ALDRICH > 131202 > - > - > - > - > 16356835 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -2.4969 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 16 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798123 > ALDRICH > 647527 > - > - > - > - > 16356835 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 4.0616 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 -2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 -2.5010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6507 -2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 -3.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 -3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 -3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -3.4010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -2.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2945 -3.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 -3.0835 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______14232 > FLUKA > 14232 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.7552 -2.9189 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2356 -3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -3.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -4.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -3.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 -3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 -3.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7944 -4.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 -3.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 -3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7944 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041900 > ALDRICH > 524212 > - > - > - > - > 16356835 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.8283 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 0.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -0.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 0.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4264 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -1.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079444 > FLUKA > 65963 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.5576 -3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -3.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -3.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -2.6950 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6313 -3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6313 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 -2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6705 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6705 -3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 -3.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 -2.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00459611 > ALDRICH > 695394 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.1293 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1293 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 -3.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6864 -2.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -2.5573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 5 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043925 > ALDRICH > 695386 > - > - > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.4009 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 1.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 3 8 2 0 1 4 2 0 4 5 1 0 2 6 1 0 1 7 1 0 2 8 1 0 6 9 1 0 3 10 1 0 5 6 2 0 9 10 2 0 5 11 1 0 11 12 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004014 > ALDRICH > 294926 > FLUKA > 70715 > - > - > 16356835 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 1.8892 -1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 -0.3791 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.4632 -0.8911 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0811 0.1328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2841 -0.6881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6789 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____682129 > ALDRICH > 682129 > - > - > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7095 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.8491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 1 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 3 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00462723 > ALDRICH > 673285 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4423 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 1 1 0 5 13 1 0 14 13 1 0 15 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310786 > ALDRICH > 560227 > - > - > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.4265 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 2.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 8 M SMT 1 CH3(CH2)4CH^2 M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007927 > ALDRICH > 233501 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 7 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 11 14 1 0 0 0 5 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00225488 > ALDRICH > 657131 > - > - > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.7302 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8087 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8087 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 -3.8771 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3265 -3.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8087 -4.1760 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 1 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 3 2 0 0 0 0 11 14 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 11 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007301 > ALDRICH > 103578 > - > - > - > - > 16356835 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -2.4969 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -2.0589 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 8 1 0 17 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01851266 > ALDRICH > 643831 > - > - > - > - > 16356835 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 3.8340 -7.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -8.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -8.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 -8.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 -7.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -7.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.1993 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6871 -7.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -8.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 -8.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1160 -8.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1160 -7.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 -7.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -5.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -5.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -4.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -5.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -5.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 17 20 1 0 0 0 0 1 2 2 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03929020 > ALDRICH > 646121 > - > - > - > - > 16356835 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 8 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 8 1 0 0 0 13 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SBV 1 22 -2.3688 3.7751 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200727 > ALDRICH > 640549 > - > - > - > - > 16356835 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 ^t-Bu M SBV 1 9 -7.5870 5.6591 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040754 > ALDRICH > 631280 > - > - > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.7837 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00658358 > ALDRICH > 631035 > - > - > - > - > 16356835 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.4203 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 1.9243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -1.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 8 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 OCH2(CH2)5CH3 M SBV 1 8 -0.5437 2.4342 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038135 > ALDRICH > 576875 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7250 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 1.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 7 9 2 0 0 0 0 14 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310782 > ALDRICH > 560243 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 4 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047861 > ALDRICH > 560235 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.0010 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 -3.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 -2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 -3.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 -3.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 -2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 -2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5973 -2.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -2.5592 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 6 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01312350 > ALDRICH > 695408 > - > - > - > - > 16356835 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.3500 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2167 0.1333 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.1458 -0.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -0.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3500 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 3 2 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321245 > ALDRICH > 465771 > - > - > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 8 10 1 0 8 11 1 0 9 12 1 0 9 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048277 > ALDRICH > 436860 > - > - > - > - > 16356835 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 8 11 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043658 > ALDRICH > 90502 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 7 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07779504 > ALDRICH > 657158 > - > - > - > - > 16356835 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 2 2 0 0 0 4 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 4 1 0 0 0 3 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008047 > ALDRICH > 325430 > FLUKA > 93075 > - > - > 16356835 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0321 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 -0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009557 > ALDRICH > D201146 > FLUKA > 42390 > - > - > 16356835 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -7.1199 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 6 16 17 18 19 20 21 M SMT 1 CH3(CH2)8CH2NHCH2(CH2)8CH3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048396 > ALDRICH > 264970 > FLUKA > 36740 > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.6990 0.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 1.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 -1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 1.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 2 0 3 6 1 0 3 7 1 0 5 8 1 0 4 9 2 0 7 10 1 0 6 11 1 0 9 12 1 0 11 13 1 0 10 13 1 0 8 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014284 > ALDRICH > 29347 > - > - > - > - > 16356835 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -1.9544 1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.2748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009489 > ALDRICH > 292850 > FLUKA > 14490 > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 1 1 0 0 0 3 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003014 > SIGMA-ALDRICH > 112763 > FLUKA > 42761 > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 1 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 1 1 0 0 0 3 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003014 > SIGMA-ALDRICH > 242586 > FLUKA > 42761 > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.6512 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -0.0729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7297 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 7 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008059 > ALDRICH > A53605 > FLUKA > 07940 > - > - > 16356835 $$$$ 37 36 0 0 0 0 0 0 0 0 1 V2000 6.7272 -3.1446 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0109 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2875 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7125 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4250 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1375 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8500 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5625 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2756 -3.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 -2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2833 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9958 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7083 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4208 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1333 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8458 -2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5583 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 18 19 1 0 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 11 12 1 0 0 0 0 23 25 1 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 13 1 0 0 0 0 26 27 1 0 0 0 0 2 3 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 30 31 1 0 0 0 0 4 5 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 32 33 1 0 0 0 0 5 6 1 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 6 7 1 0 0 0 0 35 36 1 0 0 0 0 17 18 1 0 0 0 0 36 37 1 0 0 0 0 G 1 0 (CH2)11CH3 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 7 31 32 33 34 35 36 37 M SDI 1 4 -2.2400 -3.9300 -2.2400 -1.5000 M SMT 1 (CH2)11CH3 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008971 > ALDRICH > 306134 > FLUKA > 91663 > - > - > 16356835 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 0.2665 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 0.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -0.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 1 5 1 0 2 6 2 0 1 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 4 12 1 0 11 13 2 0 12 14 2 0 4 3 2 0 6 9 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001125 > ALDRICH > A55500 > FLUKA > 07970 > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.1319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 9 11 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -4.8210 4.2278 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056592 > ALDRICH > M9894 > - > - > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.0596 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007879 > ALDRICH > A2898 > - > - > - > - > 16356835 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.5547 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 1 0 0 0 8 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 15 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -6.0217 2.6476 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____679550 > ALDRICH > 679550 > - > - > - > - > 16356835 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.2183 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -4.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2968 -3.2033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8164 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -3.2033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6595 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -2.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -3.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2968 -3.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09836221 > ALDRICH > 683051 > - > - > - > - > 16356835 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -1.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 7 12 1 0 0 0 7 13 1 0 0 0 9 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 13 M SMT 1 i-Pr M SBV 1 13 -6.0376 5.4484 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015054 > ALDRICH > 92040 > - > - > - > - > 16356835 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009523 > ALDRICH > 183997 > FLUKA > 91905 > - > - > 16356835 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.0649 -0.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 -1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053419 > ALDRICH > 464295 > FLUKA > 40930 > - > - > 16356835 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 7.0190 -3.3741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 G 2 1 H2C(H2C)12H3C M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 1 M SDI 1 4 6.7700 -3.0600 6.6200 -3.3300 M SMT 1 H2C(H2C)12H3C M SBV 1 1 0.4700 -0.2600 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008157 > ALDRICH > T10200 > FLUKA > 87202 > - > - > 16356835 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -6.7639 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 5 16 17 18 19 20 M SMT 1 CH3NHCH2(CH2)16CH3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009008 > ALDRICH > M65009 > FLUKA > 68166 > - > - > 16356835 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1002 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2706 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008159 > ALDRICH > 305391 > FLUKA > 74752 > - > - > 16356835 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 1.3392 1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004052 > ALDRICH > 178055 > - > - > - > - > 16356835 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 4.2850 -0.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 -0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -0.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077747 > ALDRICH > 41710 > - > - > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0100 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 2 7 1 0 3 8 2 0 8 9 1 0 5 10 1 0 5 11 1 0 6 12 1 0 6 13 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008887 > ALDRICH > 374733 > FLUKA > 38345 > - > - > 16356835 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008798 > ALDRICH > 219207 > FLUKA > 13260 > - > - > 16356835 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4253 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004048 > ALDRICH > 127035 > - > - > - > - > 16356835 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 4 13 1 0 0 0 5 14 1 0 0 0 6 15 1 0 0 0 11 16 1 0 0 0 10 17 1 0 0 0 9 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007748 > ALDRICH > 860336 > FLUKA > 87748 > - > - > 16356835 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -0.2373 -0.0661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8826 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077727 > ALDRICH > 36755 > - > - > - > - > 16356835 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 0.4116 -0.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 3 4 5 6 7 8 9 10 M SBL 1 1 2 M SMT 1 ^CH2(CH2)6CH3 M SBV 1 2 -5.3910 2.2739 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 11 12 13 14 15 16 17 18 M SBL 2 1 10 M SMT 2 ^CH2(CH2)6CH3 M SBV 2 10 -0.9282 3.2859 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009559 > ALDRICH > 183776 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.6918 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 1.2405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 3 4 1 0 2 5 1 0 1 6 1 0 3 7 1 0 5 8 2 0 5 9 1 0 6 10 2 0 10 11 1 0 8 12 1 0 9 13 2 0 13 14 1 0 7 11 2 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007750 > ALDRICH > 235350 > FLUKA > 07942 > - > - > 16356835 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 3.3838 -1.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 M SAL 1 1 19 M SBL 1 1 3 M SMT 1 ^H2C(H2C)14H3C M SBV 1 3 -0.2730 7.6395 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015086 > ALDRICH > 40460 > - > - > - > - > 16356835 $$$$ 37 36 0 0 0 0 0 0 0 0 1 V2000 6.7272 -3.1446 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0109 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2875 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7125 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4250 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1375 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8500 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5625 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2756 -3.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 -2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2833 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9958 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7083 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4208 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1333 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8458 -2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5583 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 18 19 1 0 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 11 12 1 0 0 0 0 23 25 1 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 13 1 0 0 0 0 26 27 1 0 0 0 0 2 3 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 30 31 1 0 0 0 0 4 5 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 32 33 1 0 0 0 0 5 6 1 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 6 7 1 0 0 0 0 35 36 1 0 0 0 0 17 18 1 0 0 0 0 36 37 1 0 0 0 0 G 1 0 (CH2)11CH3 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 7 31 32 33 34 35 36 37 M SDI 1 4 -2.2400 -3.9300 -2.2400 -1.5000 M SMT 1 (CH2)11CH3 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008971 > ALDRICH > 91660 > FLUKA > 91663 > - > - > 16356835 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.9998 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9998 1.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008158 > ALDRICH > H7408 > FLUKA > 52300 > - > - > 16356835 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 0.2519 0.8175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 1.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 2.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 2.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 1.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 -1.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -2.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 -2.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 2 1 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041936 > ALDRICH > 91896 > - > - > - > - > 16356835 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 2 5 1 0 1 6 2 0 6 7 1 0 3 8 2 0 7 9 2 0 4 10 2 0 5 11 2 0 5 12 1 0 8 13 1 0 10 14 1 0 11 15 1 0 12 16 2 0 16 17 1 0 4 9 1 0 13 14 2 0 15 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003878 > FLUKA > 78865 > - > - > - > - > 16356835 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 0.4116 -0.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 3 4 5 6 7 8 9 10 M SBL 1 1 2 M SMT 1 ^CH2(CH2)6CH3 M SBV 1 2 -5.3910 2.2739 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 11 12 13 14 15 16 17 18 M SBL 2 1 10 M SMT 2 ^CH2(CH2)6CH3 M SBV 2 10 -0.9282 3.2859 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009559 > ALDRICH > 42430 > - > - > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0100 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 2 7 1 0 3 8 2 0 8 9 1 0 5 10 1 0 5 11 1 0 6 12 1 0 6 13 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008887 > ALDRICH > 157716 > FLUKA > 38345 > - > - > 16356835 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.0995 0.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209544 > ALDRICH > 418811 > - > - > - > - > 16356835 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0321 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009560 > ALDRICH > T81000 > FLUKA > 92830 > - > - > 16356835 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7685 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 3 7 1 0 0 0 1 8 1 0 0 0 5 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07440135 > ALDRICH > 677981 > - > - > - > - > 16356835 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3660 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008154 > ALDRICH > D222208 > FLUKA > 44172 > - > - > 16356835 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 6 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 6 1 0 0 0 5 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004773 > ALDRICH > 90660 > - > - > - > - > 16356835 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.8504 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 -1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 7 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 8 M SMT 1 CH2(CH2)4CH3 M SBV 1 8 -4.6776 8.6326 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 14 15 16 17 18 19 M SBL 2 1 14 M SMT 2 CH2(CH2)4CH3 M SBV 2 14 -6.2796 5.8579 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427070 > ALDRICH > 545171 > - > - > - > - > 16356835 $$$$ 38 37 0 0 0 0 0 0 0 0 1 V2000 2.8089 -5.6342 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9797 -5.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8830 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1709 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4661 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -5.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7474 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4603 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1732 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8862 -6.7597 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 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 2 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 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 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 36 37 1 0 0 0 0 37 38 1 0 0 0 0 G 20 1 (CH2)17CH3 G 21 1 (CH2)17CH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 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 4 M SMT 1 (CH2)17CH3 M SBV 1 4 -0.4200 -0.7200 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 5 M SMT 2 (CH2)17CH3 M SBV 2 5 -0.4200 0.7100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075495 > ALDRICH > 367516 > - > - > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 5 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008202 > ALDRICH > 136298 > - > - > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -1.0284 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 1 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 1 1 0 0 0 4 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 4 1 0 0 0 12 15 1 0 0 0 10 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427265 > ALDRICH > 563366 > - > - > - > - > 16356835 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4155 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2705 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2705 0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038195 > ALDRICH > P4003 > FLUKA > 76590 > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 5.4615 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -4.4473 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 -2.4111 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3436 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 1 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08701707 > ALDRICH > 642240 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.4994 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093873 > ALDRICH > 189049 > - > - > - > - > 16356835 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 -0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00144978 > ALDRICH > 403520 > - > - > - > - > 16356835 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 -0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00144978 > ALDRICH > 550698 > - > - > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 13 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009624 > ALDRICH > 261742 > - > - > - > - > 16356835 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -0.8649 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 1.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 1 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 5 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 ^C(H3C)3 M SBV 1 9 -6.8781 6.9509 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 13 14 15 16 M SBL 2 1 13 M SMT 2 C(CH3)3 M SBV 2 13 -6.1661 5.7177 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 17 18 19 20 M SBL 3 1 17 M SMT 3 C(CH3)3 M SBV 3 17 -5.4541 6.9509 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00181244 > ALDRICH > 390992 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.1808 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 10 13 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310838 > ALDRICH > 552313 > - > - > - > - > 16356835 $$$$ 17 20 0 0 0 0 0 0 0 0 1 V2000 -2.1439 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 6 1 0 5 3 1 0 3 4 2 0 4 1 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001185 > ALDRICH > A55403 > - > - > - > - > 16356835 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 0.3495 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 1 7 2 0 2 8 2 0 7 9 1 0 9 10 1 0 9 11 2 0 5 12 1 0 6 13 1 0 12 14 2 0 14 15 1 0 8 11 1 0 4 6 2 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003582 > ALDRICH > A38800 > FLUKA > 06765 > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.5054 -0.7249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009037 > ALDRICH > 102547 > FLUKA > 03110 > - > - > 16356835 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.5612 -0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 4 5 6 7 8 9 10 11 12 13 14 M SBL 1 1 3 M SMT 1 CH3(CH2)9CH^2 M SBV 1 3 -4.6998 3.9331 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077748 > ALDRICH > 41729 > - > - > - > - > 16356835 $$$$ 32 32 0 0 0 0 0 0 0 0 1 V2000 -2.9781 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 0.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 1.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -0.9881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -0.7862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 1.2345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 1.0326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -0.8386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 -0.7402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.2466 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 1.4102 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -0.7927 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -0.8911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 1.0551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.1534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 0.3340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -0.8288 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -1.4102 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.4102 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -0.2474 0.0000 F 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 1 6 2 0 0 0 5 7 1 0 0 0 2 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 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791071 > ALDRICH > 28623 > - > - > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 5.7248 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -3.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 -3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7915 -4.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 -3.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2902 -3.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -3.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -3.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -2.2754 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2678 -2.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -2.5743 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 3 1 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 2 1 0 0 0 0 8 14 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 8 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 0.0200 -0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007089 > ALDRICH > 157171 > - > - > - > - > 16356835 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 4 2 0 0 0 3 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 3 2 0 0 0 1 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 1 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003020 > ALDRICH > T81604 > FLUKA > 92930 > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014289 > ALDRICH > 294942 > FLUKA > 36672 > - > - > 16356835 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 6.9922 -3.1153 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2901 -2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -3.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -3.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 -3.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 G 4 1 H2C(H2C)12H3C M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 1 M SDI 1 4 6.5900 -2.9600 6.5900 -3.2500 M SMT 1 H2C(H2C)12H3C M SBV 1 1 0.6000 0.0000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053736 > ALDRICH > 41653 > - > - > - > - > 16356835 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7133 -0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 8 1 0 3 4 1 0 1 5 1 0 2 6 2 0 2 7 1 0 7 8 2 0 6 9 1 0 5 10 2 0 5 11 1 0 11 12 2 0 10 13 1 0 12 14 1 0 3 9 2 0 13 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007862 > ALDRICH > P15102 > FLUKA > 07895 > - > - > 16356835 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.9998 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9998 1.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008158 > ALDRICH > 445312 > FLUKA > 52300 > - > - > 16356835 $$$$ 37 36 0 0 0 0 0 0 0 0 1 V2000 2.8480 4.7258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 2.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 -2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5464 -2.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5464 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2584 -3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2584 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9703 -5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9703 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2584 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5464 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8344 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 5.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 2 1 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 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 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048494 > ALDRICH > 42358 > - > - > - > - > 16356835 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.6864 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 -0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5841 -2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7206 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5841 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008970 > ALDRICH > 284386 > FLUKA > 39149 > - > - > 16356835 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 2 8 1 0 4 10 1 0 6 9 1 0 9 11 1 0 9 12 1 0 9 13 1 0 10 14 1 0 10 15 1 0 10 16 1 0 8 17 1 0 8 18 1 0 8 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011645 > ALDRICH > 223050 > - > - > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011658 > ALDRICH > 185841 > FLUKA > 36630 > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4253 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 1.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003919 > ALDRICH > 218995 > FLUKA > 40860 > - > - > 16356835 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 3.5624 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 16 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 8 9 10 11 12 13 14 15 16 M SBL 1 1 8 M SMT 1 CH3(CH2)6CH2^O M SBV 1 8 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025333 > ALDRICH > 514217 > - > - > - > - > 16356835 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -0.1858 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -0.1858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 1 1 0 0 0 8 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001127 > ALDRICH > 299936 > - > - > - > - > 16356835 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003880 > ALDRICH > 102709 > FLUKA > 04550 > - > - > 16356835 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 2 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 1 2 0 6 14 1 0 11 15 1 0 4 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00459649 > ALDRICH > 561274 > - > - > - > - > 16356835 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025217 > ALDRICH > 562939 > - > - > - > - > 16356835 $$$$ 12 13 0 0 0 1 V2000 0.3000 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0.6759 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0759 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 1.3069 1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3103 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 2.0655 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0897 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4483 2.1966 0.0000 N 0 0 0 0 0 0 0 0 0 2.7000 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7069 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 3.0828 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4828 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 7 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059135 > ALDRICH > 67960 > - > - > - > - > 16356835 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 -3.6276 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 6 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 10 15 1 0 0 0 15 16 1 0 0 0 1 17 1 0 0 0 18 4 1 0 0 0 19 18 1 0 0 0 20 8 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 8 1 0 0 0 24 23 1 0 0 0 22 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042903 > ALDRICH > 93300 > - > - > - > - > 16356835 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9777 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008156 > ALDRICH > T58009 > FLUKA > 91590 > - > - > 16356835 $$$$