13 13 0 0 0 1 V2000 0.4586 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7276 0.7414 0.0000 C 0 0 3 0 0 0 0 0 0 0.4586 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 1.6621 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9310 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7276 2.1241 0.0000 N 0 0 0 0 0 0 0 0 0 1.6552 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 2.8586 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1448 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 2.8586 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3517 0.0655 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1448 2.1345 0.0000 O 0 0 0 0 0 0 0 0 0 4.0621 -2.0345 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 7 10 1 0 0 0 9 11 1 0 0 0 9 12 2 0 0 0 10 13 1 0 0 0 8 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00181811 > ALDRICH > 573418 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 7 12 2 0 0 0 10 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004326 > ALDRICH > H16205 > FLUKA > 53580 > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427186 > ALDRICH > 557544 > - > - > - > - > 16353352 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.8649 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 0.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 1.4805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 0.3574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.0565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.5906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.4676 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 ^CF3 M SBV 1 10 -4.4289 5.5982 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 14 15 16 17 M SBL 2 1 14 M SMT 2 CF3 M SBV 2 14 -3.0049 4.7760 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013249 > ALDRICH > 325279 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 7 13 2 0 0 0 9 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004228 > ALDRICH > 223875 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7286 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -1.6457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 6 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 2 11 1 0 4 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061191 > ALDRICH > 539643 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.4135 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 -0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 1 2 0 8 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 11 12 13 14 15 M SBL 1 1 11 M SMT 1 ^OCF3 M SBV 1 11 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061239 > ALDRICH > 542962 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.6180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 1 8 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 4 11 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00665891 > ALDRICH > 543063 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7213 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 0.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 0.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -1.6623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009723 > ALDRICH > 233013 > - > - > - > - > 16353352 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.7215 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.3104 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 6 13 1 0 0 0 12 13 1 0 0 0 1 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.7701 3.8174 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 CH3^O M SBV 2 12 -5.0581 4.6396 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 14 15 16 M SBL 3 1 14 M SMT 3 ^NO2 M SBV 3 14 -6.1261 4.4340 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017022 > ALDRICH > 499765 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.4144 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -2.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -3.2272 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004370 > ALDRICH > 222712 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0199 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -1.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 1.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 1.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -0.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 4 7 2 0 5 8 2 0 6 9 2 0 4 10 1 0 6 11 1 0 5 12 1 0 3 13 2 0 2 14 1 0 13 15 1 0 14 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002468 > ALDRICH > 51520 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.7108 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.6738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -0.9747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 0.1483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 0.4492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 11 12 13 14 15 M SBL 1 1 11 M SMT 1 ^SCF3 M SBV 1 11 -6.8333 5.5566 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236351 > ALDRICH > 555509 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 1 1 0 10 9 1 0 6 11 1 0 9 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060327 > ALDRICH > 560502 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 8 11 1 0 0 0 9 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002643 > ALDRICH > 197149 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3108 1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 2.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 1.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -2.2676 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -1.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 1 5 1 0 6 10 1 0 4 7 2 0 4 8 1 0 7 9 1 0 8 10 2 0 11 12 1 0 6 12 1 0 6 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010632 > ALDRICH > 310417 > FLUKA > 17628 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.3793 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 -2.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9364 -4.0573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -4.0573 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143267 > ALDRICH > 465275 > - > - > - > - > 16353352 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.8687 -0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -0.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 0.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 4 5 6 7 8 9 10 11 M SBL 1 1 3 M SMT 1 CH3(CH2)6CH^2 M SBV 1 3 -4.4152 5.3758 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004433 > ALDRICH > N29902 > FLUKA > 76342 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 4 7 2 0 0 0 3 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004253 > FLUKA > 78798 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.5475 -6.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 -5.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -6.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -6.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -6.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -5.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 -6.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -5.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -7.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -7.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -7.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -7.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002430 > ALDRICH > 239631 > FLUKA > 01459 > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.6464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 7 11 1 0 9 12 1 0 9 13 2 0 3 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004390 > ALDRICH > H23007 > FLUKA > 28180 > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001527 > ALDRICH > 161470 > FLUKA > 29540 > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3548 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 11 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004352 > ALDRICH > 233021 > FLUKA > 91869 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3523 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 2.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 -0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 2.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -2.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 3 5 2 0 6 4 2 0 3 7 1 0 4 8 1 0 6 9 1 0 10 11 1 0 8 11 2 0 9 10 2 0 12 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004399 > FLUKA > 28200 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.7556 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -4.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -5.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -8.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5792 -7.8833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -9.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -8.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 11 13 1 0 0 0 0 4 6 2 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004339 > ALDRICH > 193356 > FLUKA > 91868 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 6 12 1 0 0 0 5 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002776 > FLUKA > 54130 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 1 1 0 4 5 1 0 5 2 1 0 5 6 2 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 1 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310792 > ALDRICH > 681148 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3681 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -1.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 3 4 1 0 3 5 1 0 2 6 2 0 4 7 1 0 1 8 1 0 5 9 2 0 6 10 1 0 6 9 1 0 11 7 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143017 > ALDRICH > 37870 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7182 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 1.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 -0.0444 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 1.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 0.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02664700 > ALDRICH > 653195 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4240 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.6464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 1 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310821 > ALDRICH > 655252 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 12 1 0 4 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00275605 > ALDRICH > 656186 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016555 > ALDRICH > 656151 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043504 > ALDRICH > 656305 > - > - > - > - > 16353352 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 4.9311 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -3.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6557 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -6.7440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6286 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -6.8079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 -3.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 8 1 0 0 0 0 7 16 1 0 0 0 0 2 12 1 0 0 0 0 7 17 2 0 0 0 0 G 12 2 CF3 G 8 4 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 12 13 14 15 M SBL 1 1 16 M SDI 1 4 4.3500 -6.0700 4.5500 -6.4300 M SMT 1 CF3 M SBV 1 16 0.7100 0.4100 M SAL 2 4 8 9 10 11 M SBL 2 1 14 M SDI 2 4 6.7200 -6.4300 6.9300 -6.0700 M SMT 2 CF3 M SBV 2 14 -0.7100 0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000388 > ALDRICH > 232882 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7821 -0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -1.2400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 1.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00126370 > ALDRICH > 573353 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7286 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -0.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 6 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 2 11 1 0 6 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061185 > ALDRICH > 538108 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 7.1187 -6.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -6.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -6.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -5.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 -4.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -4.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8307 -7.7069 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -8.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -9.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 -7.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -8.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 5 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 G 11 6 OMe G 13 5 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 8 M SMT 1 OMe M SBV 1 8 0.0000 0.8200 M SAL 2 2 13 14 M SBL 2 1 9 M SMT 2 OMe M SBV 2 9 0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05263734 > ALDRICH > 638749 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.3835 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -3.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -4.3545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -2.5545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -1.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4994 -2.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04037332 > ALDRICH > 692123 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.2898 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4074 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 -4.3562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 -2.5594 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 3 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04116054 > ALDRICH > 692115 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 2 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 8 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 9 2 0 0 0 6 10 2 0 0 0 6 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002569 > FLUKA > 94899 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00179306 > ALDRICH > 696382 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.1941 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -1.8076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -1.8076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00463787 > ALDRICH > 663158 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 9 11 2 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014365 > ALDRICH > 273783 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 1 V2000 -0.6655 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0.5759 -0.6793 0.0000 C 0 0 3 0 0 0 0 0 0 -1.9069 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6724 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 1.8172 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0.5621 -2.1172 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1552 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9241 -2.0483 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.9138 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8103 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1552 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 3.0517 2.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0.5621 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 7 11 2 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01871299 > ALDRICH > 573361 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.3381 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 -3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -2.8750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.6375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 7 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 1 2 2 0 0 0 0 3 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010321 > ALDRICH > 290386 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7286 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004327 > ALDRICH > 235296 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3847 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002545 > ALDRICH > 144959 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.9970 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 1.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -1.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 3 7 1 0 3 8 1 0 7 9 1 0 6 10 2 0 9 11 1 0 10 12 1 0 8 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002438 > ALDRICH > 147494 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.1248 -0.6801 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 -1.9898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.9299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 0.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083552 > ALDRICH > 418382 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.6962 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -0.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 1.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -0.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -1.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -1.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 3 8 1 0 1 4 1 0 2 5 1 0 3 6 1 0 2 7 1 0 1 8 2 0 1 9 1 0 4 10 2 0 5 11 2 0 6 12 2 0 4 13 1 0 6 14 1 0 5 15 1 0 3 7 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002517 > ALDRICH > 482749 > FLUKA > 92130 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 1 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 6 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004383 > ALDRICH > 290483 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004369 > ALDRICH > C80857 > FLUKA > 96340 > - > - > 16353352 $$$$ 14 14 0 0 0 1 V2000 -1.5069 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5069 0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2690 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7483 -1.1828 0.0000 S 0 0 3 0 0 0 0 0 0 -0.2690 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0.9690 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8897 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5897 0.0552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9655 -2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0.9690 0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 2.2103 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 3.4483 0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 4.6966 1.6828 0.0000 O 0 0 0 0 0 0 0 0 0 3.4483 -0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 6 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216495 > ALDRICH > 579114 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.8975 -2.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -3.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -4.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -3.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 -3.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 -2.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4138 -3.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -4.0416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004395 > ALDRICH > 222720 > - > - > - > - > 16353352 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 1.9185 -4.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -4.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -5.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -4.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -4.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -4.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -3.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -4.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -5.2436 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4669 -4.7209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -5.7663 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -5.5382 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -5.2650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2115 -4.7485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -5.5703 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -5.7815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 3 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 G 10 5 CF3 G 14 3 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 10 11 12 13 M SBL 1 1 3 M SMT 1 CF3 M SBV 1 3 0.5300 0.3000 M SAL 2 4 14 15 16 17 M SBL 2 1 4 M SMT 2 CF3 M SBV 2 4 -0.5200 0.3100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042496 > ALDRICH > 370584 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.8210 -2.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -2.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -3.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -2.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 -1.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 -2.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -3.5687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -2.3687 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143427 > ALDRICH > 465283 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.5340 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ^OCH3 M SBV 1 10 -4.0697 5.3356 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -3.3577 4.5135 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002436 > ALDRICH > 257966 > - > - > - > - > 16353352 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 6 12 1 0 0 0 1 13 1 0 0 0 2 14 1 0 0 0 3 15 1 0 0 0 4 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004371 > ALDRICH > 290521 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 6 2 0 0 0 10 12 1 0 0 0 9 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143095 > ALDRICH > 465267 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 1 12 1 0 0 0 2 13 1 0 0 0 3 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083529 > ALDRICH > 559466 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004340 > ALDRICH > T38091 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.2964 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -1.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -2.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 2.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -1.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 1 0 1 4 2 0 5 9 1 0 2 6 2 0 3 7 2 0 3 8 1 0 9 12 1 0 1 10 1 0 7 11 1 0 8 12 2 0 2 13 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002540 > FLUKA > 00815 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 11 14 1 0 0 0 12 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002646 > FLUKA > 91350 > - > - > - > - > 16353352 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.2813 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 6 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014576 > ALDRICH > 329673 > FLUKA > 66810 > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002480 > ALDRICH > 138169 > FLUKA > 39582 > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002525 > ALDRICH > D149608 > FLUKA > 39600 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004255 > ALDRICH > T89206 > FLUKA > 93540 > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002524 > ALDRICH > D149403 > FLUKA > 39590 > - > - > 16353352 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 2.5857 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0343 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004432 > ALDRICH > A96150 > FLUKA > 11480 > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 1 9 1 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002483 > ALDRICH > 156906 > FLUKA > 39585 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.7556 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -4.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -5.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 -8.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 6 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004334 > ALDRICH > M19007 > FLUKA > 65190 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.2375 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -1.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -0.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 -0.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -1.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 1 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002591 > ALDRICH > 114286 > FLUKA > 56111 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.7448 0.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 -0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 0.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 -0.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 2 4 2 0 3 5 2 0 6 8 2 0 1 7 2 0 4 8 1 0 9 12 2 0 3 10 1 0 1 11 1 0 8 12 1 0 5 13 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004392 > ALDRICH > 60020 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.1479 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3242 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 -2.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 -3.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -3.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -3.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 1 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004361 > ALDRICH > P31205 > FLUKA > 78982 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.5681 -7.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -6.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -7.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -7.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -4.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 -5.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -8.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -8.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 5 11 1 0 0 0 0 4 6 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004345 > ALDRICH > M19201 > FLUKA > 65200 > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 1 1 0 0 0 10 9 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 7 13 2 0 0 0 9 14 2 0 0 0 11 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002470 > ALDRICH > B4589 > FLUKA > 92119 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.7556 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -6.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1679 -4.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -5.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -6.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 6 2 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004321 > ALDRICH > 180653 > FLUKA > 65180 > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.4619 -6.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -7.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -7.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -7.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -6.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -6.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -5.3909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8885 -4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -8.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -4.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -5.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -4.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 -7.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 9 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004230 > FLUKA > 55590 > - > - > - > - > 16353352 $$$$ 27 26 0 0 0 0 0 0 0 0 1 V2000 3.5042 -8.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -8.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -8.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -5.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4667 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -4.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -4.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -7.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -7.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -5.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5042 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -4.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -5.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -7.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 15 14 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 16 1 0 0 0 0 23 19 2 0 0 0 0 24 19 1 0 0 0 0 25 24 2 0 0 0 0 26 23 1 0 0 0 0 27 25 1 0 0 0 0 27 26 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149292 > ALDRICH > 11310 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.2134 1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 1.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 1.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 -1.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 -2.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 12 13 1 0 0 0 0 G 10 4 OCH3 G 12 5 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.7600 0.3600 M SAL 2 2 12 13 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 -0.0200 0.6700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002500 > ALDRICH > D131806 > FLUKA > 94872 > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3625 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 2.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 1.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 3 6 2 0 5 7 2 0 6 7 1 0 1 8 1 0 9 7 1 0 10 8 2 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004353 > ALDRICH > T38105 > FLUKA > 90030 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 8 11 2 0 0 0 9 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002589 > ALDRICH > 286958 > FLUKA > 78190 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0200 1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -2.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 9 2 0 3 4 1 0 1 5 2 0 4 6 2 0 2 7 1 0 2 8 2 0 8 9 1 0 7 10 2 0 1 11 1 0 4 12 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002561 > ALDRICH > 177458 > FLUKA > 00932 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.1940 0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 2.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -3.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 0.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 4.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -4.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064217 > ALDRICH > M2876 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.6050 -6.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -7.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -8.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 -7.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 -6.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -6.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -5.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -5.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 -4.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 -4.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7575 -8.2106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4700 -7.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 -9.0384 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 4 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 10 M SDI 1 4 6.4000 -8.2400 6.6100 -7.8900 M SMT 1 NO2 M SBV 1 10 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007277 > ALDRICH > 130192 > FLUKA > 74135 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065928 > ALDRICH > P7251 > FLUKA > 78840 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 9 12 1 0 0 0 10 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010514 > ALDRICH > H3253 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.6045 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 11 2 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 -7.3905 6.6086 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004229 > ALDRICH > M2626 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^SCH3 M SBV 1 11 -6.7276 5.1734 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192325 > ALDRICH > 396591 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.4739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 3 10 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004306 > ALDRICH > 25190 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.2485 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 3 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -4.4319 3.7139 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002566 > ALDRICH > M15052 > FLUKA > 65083 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.1940 0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 2.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -3.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 0.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 4.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -4.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -3.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064217 > ALDRICH > 248975 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002482 > ALDRICH > 138177 > FLUKA > 39583 > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.1815 -4.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -5.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -6.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -7.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -7.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -4.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -6.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -7.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -4.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -8.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -7.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -7.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -7.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -7.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 8 13 1 0 0 0 0 3 4 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002552 > FLUKA > 86230 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.1940 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -2.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002650 > ALDRICH > P31701 > FLUKA > 78995 > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 1 0 0 8 7 1 0 0 0 1 9 1 1 0 0 10 9 1 0 0 0 3 11 1 1 0 0 11 12 2 0 0 0 11 13 1 0 0 0 7 14 2 0 0 0 9 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075294 > FLUKA > 17995 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 1 0 0 8 7 1 0 0 0 1 9 1 1 0 0 10 9 1 0 0 0 3 11 1 1 0 0 11 12 2 0 0 0 11 13 1 0 0 0 7 14 2 0 0 0 9 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075294 > FLUKA > 29190 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.4739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 3 10 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004306 > ALDRICH > 261866 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.0304 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1481 -3.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002771 > ALDRICH > 135232 > FLUKA > 56670 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.4739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 3 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004396 > ALDRICH > C31600 > FLUKA > 26670 > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2347 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.6458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 2 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 -8.7884 4.1197 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007381 > ALDRICH > 74140 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3089 -6.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -7.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -7.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -7.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -6.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -6.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -5.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -4.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -4.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -7.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -7.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -7.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 -8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 3 4 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002502 > ALDRICH > D132004 > FLUKA > 38681 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.3888 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -0.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002437 > ALDRICH > D131601 > FLUKA > 38680 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.4588 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -7.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -6.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -8.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -9.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002434 > ALDRICH > D131504 > FLUKA > 38670 > - > - > 16353352 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.2813 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 6 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 11 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043585 > ALDRICH > 19079 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 2 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 13 M SMT 1 ^NO2 M SBV 1 13 -4.2207 2.0131 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683865 > ALDRICH > 549576 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.4588 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -7.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -6.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -7.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 4 12 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002432 > ALDRICH > D131407 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002479 > ALDRICH > 138150 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.2598 1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -3.5369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004384 > ALDRICH > C31406 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.5894 -2.9039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1090 -3.2039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6286 -2.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 -3.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5894 -2.3039 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 -3.8039 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 -2.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004208 > ALDRICH > 168440 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274211 > ALDRICH > 432040 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 6.6256 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 -3.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 -2.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -3.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 -3.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -3.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -3.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 -2.5565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 -3.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -2.4448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5941 -4.1916 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 4 1 1 0 0 0 0 11 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051582 > ALDRICH > 419451 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 10 1 1 0 9 11 2 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014354 > ALDRICH > 349704 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.9764 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -3.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 -2.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -3.7594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -4.3573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004385 > ALDRICH > 144703 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.3381 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -4.0531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 -3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -2.8750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 9 8 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010318 > ALDRICH > 290343 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7107 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2332 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004372 > ALDRICH > C31392 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.3381 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 -3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -4.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -2.8750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 7 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010320 > ALDRICH > 290378 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.1388 2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 4.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 1.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -3.0017 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1129 -0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 -4.0722 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5029 -4.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8705 -1.4853 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063311 > ALDRICH > 300667 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 6.8242 -3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -2.8256 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3197 -2.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 -3.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 -2.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 -3.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 -3.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 -3.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 -3.9765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5252 -4.4944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -4.2755 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -3.4587 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 4 2 0 0 0 0 9 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 12 9 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009724 > ALDRICH > 233072 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.6464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 9 7 2 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004382 > ALDRICH > 118931 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.6477 -2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1281 -3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 -2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -2.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 -3.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -3.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -3.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -4.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 3 6 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014026 > ALDRICH > 393533 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2347 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.6458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 2 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 -8.7884 4.1197 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007381 > ALDRICH > N16428 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016699 > ALDRICH > 479349 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0001 0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 2.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 2.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -2.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 6 7 1 0 4 7 2 0 5 6 2 0 3 8 2 0 3 9 1 0 6 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002570 > ALDRICH > 191280 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.6172 -7.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -8.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -8.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -8.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -7.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -6.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -6.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -5.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -4.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -4.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -4.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -6.8863 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7542 -6.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -7.2974 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 5 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 10 M SDI 1 4 6.6100 -7.2000 6.4000 -6.8400 M SMT 1 NO2 M SBV 1 10 -0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007189 > ALDRICH > N16401 > - > - > - > - > 16353352 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -2.2094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -2.2094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.4974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2628 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 11 10 1 0 0 0 14 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00155925 > ALDRICH > 552208 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 1 2 0 7 12 1 0 4 10 2 0 4 11 1 0 12 13 2 0 12 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004307 > ALDRICH > 186627 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.5656 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -3.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -3.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 -4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 -3.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 -3.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 -3.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1637 -3.2187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 -3.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 -2.3240 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0834 -2.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -2.6229 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 8 12 2 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 1 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 0.0000 -0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007191 > ALDRICH > N22401 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.0721 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1505 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5899 -4.0552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 5 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 1 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310820 > ALDRICH > 681156 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.1258 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -1.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2883 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074993 > ALDRICH > 332852 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0559 0.2041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 -1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 1.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 1.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 2 0 1 6 1 0 8 1 1 0 9 8 2 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075084 > ALDRICH > 336629 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 10 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 6 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00272364 > ALDRICH > 528242 > - > - > - > - > 16353352 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.2739 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -3.2177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4252 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9430 -3.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 -2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001351 > ALDRICH > 324884 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.9055 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 -2.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -2.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 -2.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 -3.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -3.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -3.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9055 -1.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4251 -2.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 -3.7731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -4.3710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799520 > ALDRICH > 457027 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.3789 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -3.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -2.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -1.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 -3.2929 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -3.2929 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004373 > ALDRICH > 144622 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 1 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014352 > ALDRICH > 455733 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.3381 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -4.0531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -4.0531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 -3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 9 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010317 > ALDRICH > 290335 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3653 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 2.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 2.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -1.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 3 5 2 0 6 4 2 0 3 7 1 0 4 8 1 0 6 9 1 0 10 11 1 0 8 11 2 0 9 10 2 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004379 > ALDRICH > H22809 > FLUKA > 28170 > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 11 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239393 > ALDRICH > 440663 > - > - > - > - > 16353352 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 6.9607 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9607 -1.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 -3.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 -3.1892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7540 -2.7182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1134 -3.9166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7540 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 -3.1892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7086 -4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -1.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 -1.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7086 -5.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 -3.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 -1.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 -3.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 6 0 0 0 5 8 1 0 0 0 0 6 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 6 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001377 > ALDRICH > C112100 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 10 1 0 4 8 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002475 > ALDRICH > A12801 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 10 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 1 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06208422 > ALDRICH > 528277 > - > - > - > - > 16353352 $$$$ 17 15 0 0 0 0 0 0 0 0 1 V2000 -2.6301 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -0.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -1.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 3 1 0 0 0 10 9 2 0 0 0 9 11 1 0 0 0 7 12 2 0 0 0 13 4 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149097 > ALDRICH > B4201 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004358 > ALDRICH > B32203 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 2 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004394 > ALDRICH > 260975 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 1 5 1 0 0 0 3 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002769 > ALDRICH > P16001 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004369 > ALDRICH > 133760 > FLUKA > 96340 > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052838 > ALDRICH > 545910 > - > - > - > - > 16353352 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.0748 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 -0.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 0.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 3 5 1 0 4 6 1 0 6 5 1 0 6 7 1 0 7 2 1 0 8 5 1 0 9 8 1 0 10 9 1 0 9 11 2 0 2 12 1 1 6 13 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167582 > ALDRICH > 127264 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.1817 -8.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -9.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -8.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -8.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -9.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -9.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -7.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -6.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -6.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -10.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -8.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -7.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 1 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 OMe M SBV 1 10 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020380 > ALDRICH > 638684 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.3381 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -4.0531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 -3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -2.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -3.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -2.2917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 9 8 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010319 > ALDRICH > 290351 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 2 12 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CH3^O M SBV 1 11 -5.0211 5.3045 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020291 > ALDRICH > 525049 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.3198 -2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 -4.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 -2.8187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8786 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -2.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8786 -3.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 -4.0208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2824 -3.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -4.3198 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 3 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 0.5300 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012106 > ALDRICH > 254843 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0308 -3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -4.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -4.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -4.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -3.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -3.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -4.3821 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 -3.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -2.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016836 > ALDRICH > 467421 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7847 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002778 > ALDRICH > H52406 > FLUKA > 56190 > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.5373 -3.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -3.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -4.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -4.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -4.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -3.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -3.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -3.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -3.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045847 > ALDRICH > 253839 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.1257 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010141 > ALDRICH > 251577 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.0860 -7.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -5.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 -4.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -4.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 2 1 0 0 0 0 7 9 1 0 0 0 0 4 1 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 4 5 1 0 0 0 0 2 11 1 0 0 0 0 5 6 2 0 0 0 0 2 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045849 > ALDRICH > 642894 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 1 12 1 0 0 0 11 12 1 0 0 0 2 14 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CH3^O M SBV 1 11 -6.5557 4.4602 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 CH3^O M SBV 2 13 -6.9117 3.8436 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017542 > ALDRICH > 441074 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 12 1 0 4 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04116052 > ALDRICH > 644579 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 11 7 1 0 0 0 12 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002556 > ALDRICH > 199265 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 6 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -6.9315 5.1921 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411079 > ALDRICH > 640662 > - > - > - > - > 16353352 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.9760 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -6.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -6.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -6.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -5.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 -7.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -4.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -4.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4025 -4.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 -8.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 -8.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 -6.9236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8377 -6.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 -7.7513 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2309 -7.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 3 4 2 0 0 0 0 11 16 1 0 0 0 0 G 13 4 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 10 M SDI 1 4 6.7700 -6.9500 6.9800 -6.6000 M SMT 1 NO2 M SBV 1 10 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014703 > ALDRICH > 647691 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.4113 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 3 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798066 > ALDRICH > 633453 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3597 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -2.2637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 6 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044670 > ALDRICH > 650714 > - > - > - > - > 16353352 $$$$ 47 50 0 0 0 0 0 0 0 0 1 V2000 -3.8894 -1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -2.2665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -2.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -2.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 1.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -0.9302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -2.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 3.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 3.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 3.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 3.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 3.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 3.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 3.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 2.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 2.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -3.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -1.7523 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 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 7 10 2 0 0 0 7 11 2 0 0 0 12 9 1 0 0 0 13 12 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 13 1 0 0 0 18 9 1 0 0 0 19 18 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 17 24 1 0 0 0 16 25 1 0 0 0 15 26 1 0 0 0 22 27 1 0 0 0 21 28 1 0 0 0 20 29 1 0 0 0 30 29 1 0 0 0 31 30 1 0 0 0 32 31 1 0 0 0 33 32 1 0 0 0 34 30 1 0 0 0 35 34 1 0 0 0 36 35 1 0 0 0 26 37 1 0 0 0 38 37 1 0 0 0 39 38 1 0 0 0 40 39 1 0 0 0 41 37 1 0 0 0 42 41 1 0 0 0 43 42 1 0 0 0 39 44 2 0 0 0 42 45 2 0 0 0 35 46 2 0 0 0 32 47 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014580 > ALDRICH > 631302 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.9920 -6.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -7.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -7.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 -7.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 -6.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -6.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -5.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 -4.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -4.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -7.7322 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -6.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8457 -5.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -8.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 -9.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 3 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 G 11 5 OMe G 13 3 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 8 M SMT 1 OMe M SBV 1 8 -0.7100 -0.4200 M SAL 2 2 13 14 M SBL 2 1 9 M SMT 2 OMe M SBV 2 9 0.0000 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05865172 > ALDRICH > 593788 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.7833 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 4 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310793 > ALDRICH > 595438 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7167 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.4167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 10 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 5 2 0 0 0 0 12 6 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 13 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03544728 > ALDRICH > 588954 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3548 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -2.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 1 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065692 > ALDRICH > 579610 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1386 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -1.2340 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01310791 > ALDRICH > 643912 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.3313 -6.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -6.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 -6.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -5.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -4.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -4.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -6.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -8.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 -9.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 -7.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 -8.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 11 1 0 0 0 0 5 13 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 G 11 6 OMe G 13 5 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 6 M SMT 1 OMe M SBV 1 6 0.0000 0.8200 M SAL 2 2 13 14 M SBL 2 1 7 M SMT 2 OMe M SBV 2 7 -0.7200 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00084944 > ALDRICH > 638730 > - > - > - > - > 16353352 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.3726 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -0.5784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -1.7015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 2.0024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 6 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -4.3290 6.2119 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 14 15 16 17 M SBL 2 1 14 M SMT 2 CF3 M SBV 2 14 -5.0410 7.4451 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000376 > ALDRICH > 233196 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.8229 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 1 11 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002688 > ALDRICH > 183652 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 0.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 1.0268 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -1.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 7 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040904 > ALDRICH > 568740 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 4 1 0 11 3 1 0 12 11 1 0 12 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02063066 > ALDRICH > 568341 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.9764 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -4.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 -2.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 -3.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -4.0552 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9353 -4.0542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 4 3 1 4 0 0 0 9 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143287 > ALDRICH > 529079 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.8221 -3.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -4.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 -3.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 -4.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -3.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 -3.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 -2.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045838 > ALDRICH > 253804 > - > - > - > - > 16353352 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.5724 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 2 12 2 0 0 0 10 13 2 0 0 0 6 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075542 > ALDRICH > 369764 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0012 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012181 > ALDRICH > 328995 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004222 > ALDRICH > 163848 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.7895 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 -3.4841 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2505 -3.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -3.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7895 -2.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -3.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -2.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 -3.7175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -3.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 -2.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 -3.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001388 > ALDRICH > T21903 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 4 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004328 > ALDRICH > T38083 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 1 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013986 > ALDRICH > 641383 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.5875 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 -2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6267 -3.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 -3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 -2.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 -3.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 -3.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -4.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 1 1 0 0 0 0 2 9 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016500 > ALDRICH > 128104 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 11 5 1 0 12 10 1 0 13 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016503 > ALDRICH > 568376 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.6295 -6.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -7.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 -6.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -6.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 -5.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 -5.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -5.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 -4.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7669 -7.9041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 -8.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 6 1 0 0 0 0 8 10 2 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 G 11 4 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 9 M SMT 1 SCH3 M SBV 1 9 -0.7100 0.3900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701554 > ALDRICH > 563528 > - > - > - > - > 16353352 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 7.1601 -2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6836 -2.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 -3.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 -3.4800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0467 -3.7800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8653 -2.9622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -2.9622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 -3.4811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -4.3780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00155926 > ALDRICH > 552194 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3548 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 2 1 0 0 0 7 8 1 0 0 0 5 9 1 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 10 13 1 0 0 0 11 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002645 > ALDRICH > 261874 > - > - > - > - > 16353352 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 2 11 1 0 0 0 10 11 1 0 0 0 1 13 1 0 0 0 12 13 1 0 0 0 4 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CH3^O M SBV 1 10 -5.0211 4.5547 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 CH3^O M SBV 2 12 -4.6651 5.1713 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 14 15 16 M SBL 3 1 14 M SMT 3 NO2 M SBV 3 14 -3.5971 3.7326 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014697 > ALDRICH > 329231 > - > - > - > - > 16353352 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 -4.9082 2.5538 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004233 > ALDRICH > 296880 > - > - > - > - > 16353352 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016517 > ALDRICH > 528498 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.2053 -7.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -6.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -5.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 -5.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 -5.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 -6.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 -4.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 -7.8909 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 -7.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6378 -7.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -7.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -6.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 6 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 G 11 2 OCH3 G 13 6 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -0.7200 0.4200 M SAL 2 2 13 14 M SBL 2 1 9 M SMT 2 OCH3 M SBV 2 9 0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01632140 > ALDRICH > 579718 > - > - > - > - > 16353352 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.7741 -4.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -5.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -6.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -5.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -4.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -4.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 -6.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 -5.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3415 -6.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 -4.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -4.3629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 -5.8683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1417 -6.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -5.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -6.4500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 12 14 1 0 0 0 0 3 4 2 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061190 > ALDRICH > 635146 > - > - > - > - > 16353352 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0356 0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 0.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 1.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -1.3099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -1.3099 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2414 -1.3099 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 2 12 1 0 0 0 12 13 2 0 0 0 13 14 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 12 M SMT 1 ^N3 M SBV 1 12 -7.6072 4.8604 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798799 > ALDRICH > 690104 > - > - > - > - > 16353352 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037753 > ALDRICH > 690899 > - > - > - > - > 16353352 $$$$