11 11 0 0 0 0 0 0 0 0 1 V2000 3.7795 -3.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 -4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -5.1194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 -4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 -3.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -2.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 -3.4708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9205 -2.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 -3.8819 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9292 -5.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 G 8 5 NO2 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 5 M SDI 1 4 5.7700 -3.7800 5.5700 -3.4200 M SMT 1 NO2 M SBV 1 5 -0.7100 -0.4000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010689 > ALDRICH > 290114 > FLUKA > 55725 > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.7828 -5.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 -6.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4930 -6.4220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 -6.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 -5.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4930 -4.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 -6.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 -4.7609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 -4.7567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4859 -4.0364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 -4.3303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -5.4770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 G 9 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 6 M SDI 1 4 4.4000 -4.7200 4.1900 -5.0700 M SMT 1 CF3 M SBV 1 6 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042154 > ALDRICH > 366080 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04966945 > ALDRICH > 632147 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3583 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 10 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 8 2 0 0 0 0 9 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03094685 > ALDRICH > 633410 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.5158 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 -6.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 -6.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -6.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 -5.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 -5.2910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -5.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 -5.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00234169 > ALDRICH > 631817 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 1 2 0 0 0 0 9 10 2 0 0 0 0 10 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01646068 > ALDRICH > 632465 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 6 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427653 > ALDRICH > 593206 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 2 1 0 0 0 0 7 1 2 0 0 0 0 8 9 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01315308 > ALDRICH > 632155 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039704 > ALDRICH > 593311 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 5 2 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 7 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791312 > ALDRICH > 636371 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4266 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006412 > ALDRICH > A65409 > FLUKA > 80360 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.4383 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1528 -6.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1528 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -6.8569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 -5.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -5.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 G 8 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 5.0600 -5.1600 4.8500 -5.5200 M SMT 1 CN M SBV 1 7 0.7100 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128902 > ALDRICH > 637475 > FLUKA > 54292 > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.5089 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 0.4683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 0.4683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8099 1.1803 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 0.0572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -0.2437 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 G 9 1 CCl3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 6 M SMT 1 CCl3 M SBV 1 6 0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701543 > ALDRICH > 560022 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 8 1 0 7 9 2 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006395 > ALDRICH > 240206 > FLUKA > 72345 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7133 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006425 > ALDRICH > P62402 > FLUKA > 82730 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0166 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.2361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5200 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 G 8 6 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SMT 1 CF3 M SBV 1 5 0.0000 -0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153195 > ALDRICH > 648876 > - > - > - > - > 16314016 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 7.7250 -6.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -6.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -6.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -5.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6048 -3.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 8 2 0 0 0 0 9 4 2 0 0 0 0 1 2 1 0 0 0 0 7 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012820 > ALDRICH > 213381 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082592 > ALDRICH > 548030 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040744 > ALDRICH > 593176 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 11 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 4 2 0 0 0 0 10 3 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861975 > ALDRICH > 574880 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 1 V2000 0.8241 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4103 0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0.8241 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 2.0655 0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6517 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4103 -1.9897 0.0000 N 0 0 0 0 0 0 0 0 0 3.3069 1.5966 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6517 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8966 0.8759 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 3 0 0 0 5 8 2 0 0 0 5 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00174363 > ALDRICH > 574422 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 1 V2000 -0.2759 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0.9586 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5172 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2724 2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0.9586 -1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5172 -1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2690 3.6655 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2759 -2.0724 0.0000 N 0 0 0 0 0 0 0 0 0 2.1966 -2.0759 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 3 0 0 0 5 8 2 0 0 0 5 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00174318 > ALDRICH > 548227 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 4 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006520 > ALDRICH > M78259 > FLUKA > 69072 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 4 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09753488 > ALDRICH > 686972 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4083 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 4 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427660 > ALDRICH > 576786 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 3.5236 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -3.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 -4.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -1.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -4.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00186509 > ALDRICH > 662712 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 8 5 1 0 9 8 2 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006302 > ALDRICH > 646423 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.7418 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -2.8594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128871 > ALDRICH > 697141 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2086 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -3.6999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 -3.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 -3.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 -2.5011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7655 -1.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -2.8000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 9 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 5 M SMT 1 NO2 M SBV 1 5 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03001414 > ALDRICH > 665835 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.7179 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -4.9749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 -4.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 -5.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7944 -4.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2749 -3.7761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01646325 > ALDRICH > 680052 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.5835 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -2.5021 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 -3.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 -3.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.5100 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095349 > ALDRICH > 687413 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 10 2 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039921 > ALDRICH > 572470 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4277 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085159 > ALDRICH > 542792 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.3545 -4.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -5.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -5.9286 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7834 -5.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -4.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -4.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 -5.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -6.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0690 -3.4536 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7809 -3.0372 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3520 -3.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 4 3 1 8 -1 9 1 10 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014625 > ALDRICH > 454850 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 8 10 2 0 8 11 2 0 7 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006307 > ALDRICH > 856169 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006290 > ALDRICH > P62003 > FLUKA > 82710 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7125 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 6 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 2 2 0 0 0 0 9 10 2 0 0 0 0 10 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00265955 > ALDRICH > 542814 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.6042 -4.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6072 -4.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 -3.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 1 3 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 9 8 1 0 0 0 0 G 1 0 NO2 M CHG 2 4 1 7 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 1 2 3 4 5 6 7 8 9 M SDI 1 4 4.4800 -7.8200 4.4800 -3.1900 M SMT 1 NO2 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006211 > ALDRICH > P67609 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 2 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006279 > ALDRICH > 128740 > FLUKA > 55768 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0693 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 NOH M SBV 1 9 -2.5393 2.8309 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006446 > ALDRICH > 131628 > FLUKA > 82780 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3567 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -1.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 -1.2218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 8 1 0 1 5 2 0 2 6 2 0 1 7 1 0 7 8 2 0 2 9 1 0 4 10 1 0 3 4 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006241 > ALDRICH > 156353 > FLUKA > 25345 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006236 > ALDRICH > 150339 > FLUKA > 25341 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4841 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -0.8251 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0551 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 0.8248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 0.8248 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6591 1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______10943 > FLUKA > 10943 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 1 V2000 1.6862 -0.9828 0.0000 S 0 0 3 0 0 0 0 0 0 0.4483 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 2.9310 -1.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0.9586 -2.2276 0.0000 O 0 0 0 0 0 0 0 0 0 2.4103 0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0.4483 1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7862 -0.9655 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7862 1.8828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0276 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0276 1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2621 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 1 5 2 0 0 0 2 6 2 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00661363 > ALDRICH > 17108 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -1.2333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 2 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 3 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01859863 > ALDRICH > 593761 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3667 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192220 > ALDRICH > 384305 > FLUKA > 56199 > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0072 -1.4224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 4 6 2 0 7 6 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006442 > ALDRICH > 151629 > FLUKA > 55790 > - > - > 16314016 $$$$ 10 10 0 0 0 1 V2000 -0.0828 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 1.3345 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9586 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6310 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 2.2069 -0.8310 0.0000 N 0 0 0 0 0 0 0 0 0 1.8759 1.6241 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3828 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0483 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6310 -0.6379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9310 -0.2655 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 7 10 2 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00125873 > ALDRICH > 542806 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4266 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.2376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006382 > ALDRICH > P62208 > FLUKA > 82720 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SMT 1 NO2 M SBV 1 7 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02070021 > ALDRICH > 551910 > - > - > - > - > 16314016 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 3.7636 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -7.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 -5.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -6.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -5.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006349 > ALDRICH > H31530 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3583 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 9 2 0 0 0 0 8 2 2 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 8 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683546 > ALDRICH > 525693 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 1 V2000 0.7241 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0.7241 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5207 1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 1.9759 1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5207 -1.7172 0.0000 N 0 0 0 0 0 0 0 0 0 1.9759 -1.7172 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7655 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 3.2207 0.4172 0.0000 O 0 0 0 0 0 0 0 0 0 1.9759 2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7655 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0172 1.1241 0.0000 F 0 0 0 0 0 0 0 0 0 -3.0172 -1.7172 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 7 11 1 0 0 0 10 12 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799517 > ALDRICH > 472298 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.5102 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -1.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 0.4690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -1.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 0.4690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8111 1.1810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 0.0579 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -0.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 G 9 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 6 M SMT 1 CF3 M SBV 1 6 0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153095 > ALDRICH > 390534 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6000 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -3.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 6 8 1 0 0 0 0 1 3 1 0 0 0 0 8 9 2 0 0 0 0 3 4 2 0 0 0 0 8 10 1 0 0 0 0 M CHG 2 3 1 7 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006209 > ALDRICH > 187135 > - > - > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.5167 -6.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -5.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -6.4250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -5.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863544 > ALDRICH > 491047 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 6.0815 -5.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 -6.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -7.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -6.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -5.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -5.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 -7.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -6.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006360 > ALDRICH > A65204 > FLUKA > 80350 > - > - > 16314016 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 7.3625 -6.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -6.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -5.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -6.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -6.8764 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6212 -6.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 -5.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -7.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074973 > ALDRICH > 332380 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 1 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006339 > ALDRICH > 107263 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.1255 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863289 > ALDRICH > 422169 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 G 7 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00673022 > ALDRICH > 469890 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 1 V2000 0.9310 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0.0379 1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 2.3517 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3655 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0103 -1.6276 0.0000 N 0 0 0 0 0 0 0 0 0 2.8931 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 3.2448 -1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9069 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2621 1.9483 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.3241 -0.7034 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 9 11 1 0 0 0 6 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052950 > ALDRICH > 24882 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7157 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0014 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -2.8132 2.9219 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012347 > ALDRICH > 304360 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 1 V2000 0.6207 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0.6207 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6172 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 1.8552 1.4345 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6172 -1.4379 0.0000 N 0 0 0 0 0 0 0 0 0 1.8552 -1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8552 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8552 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 5 8 2 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082538 > ALDRICH > 268534 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 1 V2000 -0.8138 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4276 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0552 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8138 1.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0.4276 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0552 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0.4103 2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8138 -2.3759 0.0000 N 0 0 0 0 0 0 0 0 0 1.6655 -2.3759 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093951 > ALDRICH > 557404 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5411 -5.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 -6.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -7.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 -6.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 -5.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -5.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6903 -7.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -5.5734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2443 -4.8530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 -5.1470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -6.2937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 G 8 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SDI 1 4 5.1500 -5.5300 4.9500 -5.8800 M SMT 1 CF3 M SBV 1 5 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042315 > ALDRICH > 442801 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006293 > ALDRICH > P42800 > FLUKA > 80290 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 8 1 0 7 9 2 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006391 > FLUKA > 72310 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 6 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023418 > ALDRICH > 116327 > - > - > - > - > 16314016 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.0043 -1.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 1 4 1 0 5 6 1 0 4 6 2 0 5 2 2 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006440 > ALDRICH > 239615 > FLUKA > 80240 > - > - > 16314016 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 0.3131 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 0.5889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 2.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 2.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 -1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -2.2527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -0.6055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 0.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 19 20 1 0 0 0 0 1 7 1 0 0 0 0 20 21 1 0 0 0 0 G 19 0 • H2O M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 19 20 21 M SMT 1 • H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276809 > ALDRICH > 661236 > - > - > - > - > 16314016 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.3438 -0.8122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 1 4 1 0 2 5 1 0 6 7 1 0 4 7 2 0 2 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006402 > ALDRICH > 236276 > FLUKA > 80230 > - > - > 16314016 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.3438 -0.8122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 1 4 1 0 2 5 1 0 6 7 1 0 4 7 2 0 2 6 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006402 > ALDRICH > P42053 > FLUKA > 80230 > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 M CHG 2 3 1 8 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006199 > ALDRICH > P42207 > FLUKA > 80260 > - > - > 16314016 $$$$ 8 8 0 0 0 1 V2000 0.6138 0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0.6138 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6207 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 1.8517 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6207 -1.4276 0.0000 N 0 0 0 0 0 0 0 0 0 1.8793 -1.4483 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.8552 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8552 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 5 8 2 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00234177 > ALDRICH > 518948 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 2 8 1 0 4 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006246 > ALDRICH > 119024 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209553 > ALDRICH > 263354 > - > - > - > - > 16314016 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.0043 -1.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 1 4 1 0 5 6 1 0 4 6 2 0 5 2 2 0 5 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006440 > ALDRICH > 131490 > FLUKA > 80240 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7417 -6.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0378 -7.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 7 9 1 0 0 0 0 1 3 1 0 0 0 0 7 10 2 0 0 0 0 M CHG 2 3 1 8 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006198 > ALDRICH > P43009 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788196 > ALDRICH > 662739 > - > - > - > - > 16314016 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -9.3402 8.4391 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03840202 > ALDRICH > 660612 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191224 > ALDRICH > 662720 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.5856 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -1.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.6073 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -0.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00173919 > ALDRICH > 667137 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.7418 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -2.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788195 > ALDRICH > 662690 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.9585 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -4.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5156 -2.8573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0760 -2.2583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.8562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -2.2583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 G 8 6 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SMT 1 CF3 M SBV 1 5 0.0000 -0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03789250 > ALDRICH > 665665 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.4023 -5.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -6.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -5.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -6.9906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 -6.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 -6.9865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 8 1 0 0 0 0 2 7 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 G 8 4 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -0.7300 0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274527 > ALDRICH > 665967 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.6042 -4.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6072 -4.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 1 3 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 G 1 0 NO2 M CHG 2 4 1 7 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 1 2 3 4 5 6 7 8 M SDI 1 4 4.5100 -7.8200 4.5100 -3.6300 M SMT 1 NO2 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006210 > ALDRICH > P42606 > FLUKA > 80280 > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0333 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 M CHG 2 3 1 7 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006203 > ALDRICH > P42401 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 8 5 1 0 9 8 2 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006294 > ALDRICH > 152307 > FLUKA > 56198 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.1888 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -6.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -6.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -6.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -5.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -5.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 -6.9743 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0506 -6.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 -7.8021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3292 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -6.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 4 2 0 0 0 0 5 10 1 0 0 0 0 4 5 1 0 0 0 0 2 11 1 0 0 0 0 G 7 4 NO2 M CHG 2 7 1 9 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 3 M SDI 1 4 5.9900 -7.0000 6.2000 -6.6500 M SMT 1 NO2 M SBV 1 3 -0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006259 > ALDRICH > 232742 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6000 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -3.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 6 8 1 0 0 0 0 1 3 1 0 0 0 0 8 9 3 0 0 0 0 M CHG 2 3 1 7 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006205 > ALDRICH > 142352 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023483 > ALDRICH > 104051 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006274 > ALDRICH > 153281 > FLUKA > 27460 > SIGMA > C9937 > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 8 9 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -2.5874 2.9033 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014628 > ALDRICH > 535338 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 1 V2000 0.6517 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0.6517 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6517 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 1.9552 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6517 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 1.9517 -1.5069 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.9552 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9552 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 5 8 2 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239380 > ALDRICH > 448109 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134298 > ALDRICH > 365440 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04038325 > ALDRICH > 660582 > - > - > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.8792 -7.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -6.6208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -4.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -6.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 2 0 0 0 0 10 2 1 0 0 0 0 4 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863545 > ALDRICH > 491748 > - > - > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 7.7958 -4.4625 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.2473 -4.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 -5.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 -5.6903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -5.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 -4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 -4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 -3.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -4.4500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M CHG 2 1 1 10 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064352 > ALDRICH > 170860 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.8918 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 1 0 0 0 0 G 7 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -0.3500 -0.6200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674049 > ALDRICH > 460621 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.5314 -2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -3.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 -3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 -2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -4.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -4.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006354 > ALDRICH > P58200 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 8 2 1 0 9 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006265 > ALDRICH > 152730 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0333 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -5.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 1 3 1 0 0 0 0 8 9 1 0 0 0 0 M CHG 2 3 1 7 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006204 > ALDRICH > 184446 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.5235 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -3.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6645 -3.8986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006264 > ALDRICH > A61209 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006250 > ALDRICH > 210137 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 1 V2000 0.9241 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3034 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0.9241 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5621 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2897 2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3034 -1.6103 0.0000 N 0 0 0 0 0 0 0 0 0 2.1724 -1.6103 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.5621 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082590 > ALDRICH > 349984 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 1 V2000 0.6655 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0.6655 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5724 -1.0345 0.0000 N 0 0 0 0 0 0 0 0 0 1.9069 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5724 1.8379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8138 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 3.1379 -1.7448 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8138 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0552 1.8379 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 3 0 0 0 5 8 2 0 0 0 8 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093956 > ALDRICH > 538906 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.9667 -6.8417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9667 -8.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6792 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -3.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -3.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 7 9 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167384 > ALDRICH > 324965 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0014 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 6 8 1 0 0 0 1 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 ^NO2 M SBV 1 9 -4.6958 5.5859 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010690 > ALDRICH > 290106 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.3076 -6.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -7.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -7.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -7.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -6.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -5.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -5.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 -5.1186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1632 -4.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -6.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 7 10 1 0 0 0 0 G 8 7 NOH M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 6 M SDI 1 4 6.6500 -5.3900 6.2400 -5.3900 M SMT 1 NOH M SBV 1 6 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006409 > ALDRICH > P58405 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3583 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.8208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 2 2 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 7 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039884 > ALDRICH > 554146 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 7 2 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863240 > ALDRICH > 512745 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.2375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 1 0 7 9 1 0 7 10 1 0 4 7 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128893 > ALDRICH > 590762 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041225 > ALDRICH > 595136 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3583 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 3 2 0 0 0 0 10 6 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04115419 > ALDRICH > 596280 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0933 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -0.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -0.3901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -1.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -0.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02181193 > ALDRICH > 593664 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.6622 -3.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 -4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 -5.1194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2332 -4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2332 -3.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 -5.1179 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 -2.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 -3.4708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5212 -2.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -3.8819 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 4.8500 -3.4200 4.6500 -3.7800 M SMT 1 NO2 M SBV 1 7 0.7000 -0.4000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010688 > ALDRICH > 290122 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03092888 > ALDRICH > 593427 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 1 V2000 -0.2483 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0.9931 -0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4897 -0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2483 2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0.9931 -1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4897 -1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 1.0103 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5069 2.7690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2483 -2.3034 0.0000 N 0 0 0 0 0 0 0 0 0 2.2310 -2.2655 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191402 > ALDRICH > 543918 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -1.8047 2.2587 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006015 > ALDRICH > 145653 > - > - > - > - > 16314016 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6575 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -0.3094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -1.5073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -0.3094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 0.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -2.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012101 > ALDRICH > 225622 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051775 > ALDRICH > 528102 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.3300 -1.0098 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -1.7603 0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.5973 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0458 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.8522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 6 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134271 > ALDRICH > 364207 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 6.8165 -5.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5310 -6.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -5.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2455 -4.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 -4.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 -4.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9574 -6.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 -4.5124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1046 -3.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -4.9235 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 6 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 6.4400 -4.4700 6.2300 -4.8200 M SMT 1 NO2 M SBV 1 7 0.7100 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010692 > ALDRICH > 290092 > - > - > - > - > 16314016 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.3384 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -0.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -0.3996 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.6913 0.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -1.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -0.3996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5163 0.4225 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -0.3996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -1.2217 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 G 11 8 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -0.8300 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192531 > ALDRICH > 396478 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3542 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 10 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239429 > ALDRICH > 349828 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4063 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.9546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 0.9546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 0.9546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 NCS M SBV 1 7 -5.5501 5.0968 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052351 > ALDRICH > 476102 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -2.4063 2.7628 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042223 > ALDRICH > 469378 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0716 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 7 2 0 7 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00093197 > ALDRICH > 484652 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3597 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4132 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7837 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 10 11 1 0 M CHG 2 7 1 9 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 7 8 9 M SBL 1 1 7 M SMT 1 ^NO2 M SBV 1 7 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 OCH3 M SBV 2 10 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006263 > ALDRICH > M18205 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3583 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318952 > ALDRICH > 510297 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.6264 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 0.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 0.0107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 1.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 2.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192261 > ALDRICH > 406902 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068232 > ALDRICH > 525537 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006237 > ALDRICH > 193216 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 4 9 1 0 7 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006242 > ALDRICH > C58002 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3583 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 3 2 0 0 0 0 10 6 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095223 > ALDRICH > 596175 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 1 V2000 -0.9828 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4759 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0759 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3966 0.4966 0.0000 N 0 3 0 0 0 0 0 0 0 0.9345 -1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3862 -2.1828 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3379 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3069 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9034 1.8414 0.0000 O 0 5 0 0 0 0 0 0 0 1.8414 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 3.2586 -0.4310 0.0000 O 0 0 0 0 0 0 0 0 0 4.1655 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 7 10 2 0 0 0 M CHG 2 4 1 9 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00130268 > ALDRICH > C49909 > - > - > - > - > 16314016 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -7.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -6.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -6.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 -6.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 -7.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -7.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -4.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -4.9368 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 9 2 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012830 > ALDRICH > 228753 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 5 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075583 > ALDRICH > 658219 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0179 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 0.4139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -5.2933 5.2064 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042224 > ALDRICH > 559989 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.0167 -4.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -3.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3022 -5.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3022 -6.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -6.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -6.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -5.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 -4.9042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -4.9042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 3 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 3 2 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00104651 > ALDRICH > 644196 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 3.3599 -6.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -5.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 -6.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -6.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -5.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 -4.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -4.2191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 1 4 1 0 0 0 0 5 7 1 0 0 0 0 1 3 2 0 0 0 0 7 8 3 0 0 0 0 G 7 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SDI 1 4 3.5500 -4.4900 3.1500 -4.4900 M SMT 1 CN M SBV 1 6 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006417 > ALDRICH > C95005 > FLUKA > 28590 > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.4534 -7.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 -6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -6.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 -5.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -6.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -5.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 -5.5988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 6 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 1 3 2 0 0 0 0 7 8 3 0 0 0 0 G 7 2 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SDI 1 4 6.7100 -5.9000 6.5000 -5.5500 M SMT 1 CN M SBV 1 6 -0.6800 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006372 > ALDRICH > C94807 > FLUKA > 28580 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3583 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.4375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 3 4 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02181194 > ALDRICH > 593885 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.0784 -6.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 -7.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -7.6489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -7.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -6.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -5.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -5.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 -6.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -5.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -7.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006318 > ALDRICH > A68300 > FLUKA > 08810 > - > - > 16314016 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 3 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -2.4707 4.4831 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03840203 > ALDRICH > 660620 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.7222 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 -6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 -7.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 -5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 -7.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 -7.2146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 3 0 0 0 0 G 7 4 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SDI 1 4 6.5200 -7.2500 6.7200 -6.9000 M SMT 1 CN M SBV 1 6 -0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006218 > ALDRICH > C94602 > FLUKA > 28570 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 5 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01570896 > ALDRICH > 653004 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006432 > ALDRICH > I17451 > FLUKA > 58970 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006429 > ALDRICH > I17508 > FLUKA > 58930 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0029 -0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -1.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -1.2204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 1 7 2 0 4 8 1 0 9 8 2 0 9 7 1 0 2 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010102 > ALDRICH > 419702 > FLUKA > 63763 > - > - > 16314016 $$$$ 10 10 0 0 0 1 V2000 -0.2655 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0.3690 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7034 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 1.8103 1.0759 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3862 2.2172 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.9414 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3621 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4931 0.8552 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5931 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051677 > ALDRICH > 458821 > FLUKA > 89899 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 5 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075583 > ALDRICH > 479586 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.4940 -5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 -6.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -7.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 -6.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 -5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -5.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6457 -7.2477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -5.5727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1972 -4.8523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -5.1463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -6.2930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 G 8 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SDI 1 4 5.1100 -5.5300 4.9000 -5.8800 M SMT 1 CF3 M SBV 1 5 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042225 > ALDRICH > 366137 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 1.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 8 1 0 1 5 2 0 2 6 2 0 1 7 1 0 7 8 2 0 4 9 1 0 2 10 1 0 3 4 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006326 > ALDRICH > 216879 > FLUKA > 08813 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 0.4111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00125366 > ALDRICH > 516910 > - > - > - > - > 16314016 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.5724 -5.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 -6.7574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -6.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -5.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 -5.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 -6.0813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.0860 -6.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 -5.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 -6.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 -6.0813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4418 -6.9035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -6.0813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 -5.2592 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 G 11 7 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 6 M SMT 1 CF3 M SBV 1 6 0.8200 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274656 > ALDRICH > 452300 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3542 -0.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.8958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01075226 > ALDRICH > 536016 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 2 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041226 > ALDRICH > 533262 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041224 > ALDRICH > 533254 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 4 2 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 6 2 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00234147 > ALDRICH > 456543 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3034 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0154 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 1 8 1 0 0 0 8 9 3 0 0 0 2 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -7.4065 3.3637 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 10 11 12 M SBL 2 1 10 M SMT 2 NO2 M SBV 2 10 -7.4065 4.1859 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06657551 > ALDRICH > 662968 > - > - > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.3333 -6.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -6.7792 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -5.7292 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -6.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 2 2 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321315 > ALDRICH > 475521 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095270 > ALDRICH > 664111 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.1788 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -3.0925 3.6538 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06657686 > ALDRICH > 661104 > - > - > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.3333 -6.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -6.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -5.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -6.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 2 2 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321314 > ALDRICH > 475513 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.2485 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.7229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.5160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 SCH3 M SBV 1 7 -6.5803 4.6661 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01691593 > FLUKA > 07655 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040743 > ALDRICH > 429112 > FLUKA > 53037 > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.5229 0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -0.9002 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0940 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -1.9830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8085 1.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 6 8 1 0 8 9 1 0 M CHG 2 3 1 7 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149410 > ALDRICH > 349461 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.5089 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -1.1788 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 0.0572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 ^CF3 M SBV 1 8 -4.2447 5.2550 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153086 > ALDRICH > 661120 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041223 > ALDRICH > 533246 > - > - > - > - > 16314016 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 2.6887 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -0.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7279 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 0.6240 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2458 1.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 0.3250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1709 0.6240 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1709 1.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 0.3250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 1 12 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 9 5 NO2 G 12 1 NO2 M CHG 4 9 1 11 -1 12 1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 9 10 11 M SBL 1 1 3 M SMT 1 NO2 M SBV 1 3 -0.5200 -0.3000 M SAL 2 3 12 13 14 M SBL 2 1 4 M SMT 2 NO2 M SBV 2 4 0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00456280 > ALDRICH > 680885 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.1129 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -0.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -0.8465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 0.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 8 9 2 0 0 0 9 10 2 0 0 0 10 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07368563 > ALDRICH > 671134 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.1788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 4 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 ^CF3 M SBV 1 8 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042164 > ALDRICH > 684716 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -0.4676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.4676 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 0.2444 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -1.1797 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -0.8787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 2 11 1 0 8 11 1 0 9 11 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 Cl3C M SBV 1 8 -14.8567 10.3731 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072500 > ALDRICH > C1930 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7219 -0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -0.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -0.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 2 0 6 7 1 0 5 7 2 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006331 > ALDRICH > A75706 > FLUKA > 08640 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.2543 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -3.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 -2.5594 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.7573 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06254589 > ALDRICH > 691828 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.6366 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6366 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -0.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 -0.9323 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -0.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 G 8 4 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00234142 > ALDRICH > 684902 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.3783 -2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 -3.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -3.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 -3.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 -2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 -3.7036 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -3.7026 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1594 -4.2204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.0015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -3.1848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 G 8 2 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 5 M SMT 1 CF3 M SBV 1 5 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042226 > ALDRICH > 684724 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.1648 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -3.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -3.7573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -3.7573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -2.5594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 G 9 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03411341 > ALDRICH > 684872 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.8189 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3385 -3.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3385 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -2.5573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -3.7552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 G 8 4 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06797501 > ALDRICH > 697109 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.2189 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -3.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 -2.5594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04112508 > ALDRICH > 684856 > - > - > - > - > 16314016 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.0105 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -1.2354 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.5428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -0.5803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 -0.8812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 12 13 14 15 16 M SBL 1 1 12 M SMT 1 OCF3 M SBV 1 12 -7.9551 7.1269 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____649945 > ALDRICH > 649945 > - > - > - > - > 16314016 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.6543 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -2.2604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -4.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -4.0875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 -2.8594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9124 -2.3416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -2.5604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 -3.3772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 10 1 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 G 10 5 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 4 M SDI 1 4 6.1300 -3.1300 5.9200 -2.7700 M SMT 1 CF3 M SBV 1 4 -0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04972770 > ALDRICH > 680036 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 4.9228 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9228 -3.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 -4.0559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 -3.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 -2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -2.8570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04114245 > ALDRICH > 680281 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.9200 -2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 -3.4771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 -3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 -2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -3.4760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 -3.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9948 -3.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 -4.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00155390 > ALDRICH > 680044 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 5 8 1 0 2 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 0.7120 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09258809 > ALDRICH > 681679 > - > - > - > - > 16314016 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4118 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 5 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 -7.9000 2.6576 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 11 M SMT 2 NO2 M SBV 2 11 -6.4760 3.8908 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007108 > RIEDEL > 34335 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8221 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 G 7 6 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 4 M SMT 1 CF3 M SBV 1 4 0.0000 -0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153289 > ALDRICH > 522910 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.4148 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -0.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 0.3198 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -0.8745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 8 1 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 4 SCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 6 M SMT 1 SCH3 M SBV 1 6 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03411571 > ALDRICH > 692891 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 5 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01570896 > ALDRICH > 649716 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.0313 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 1 7 1 0 8 9 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00673153 > ALDRICH > 536008 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 G 7 4 NO2 G 10 5 OCH3 M CHG 2 7 1 9 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 7 8 9 M SBL 1 1 3 M SMT 1 NO2 M SBV 1 3 -0.7100 0.8200 M SAL 2 2 10 11 M SBL 2 1 4 M SMT 2 OCH3 M SBV 2 4 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00222276 > ALDRICH > 561703 > - > - > - > - > 16314016 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006332 > ALDRICH > 109835 > FLUKA > 80221 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9002 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 1.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 3 7 1 0 6 8 1 0 8 9 1 0 M CHG 2 3 1 7 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCH3 M SCL 1 M SBV 1 8 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006207 > ALDRICH > 65335 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006262 > ALDRICH > M25406 > FLUKA > 65332 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 ^CF3 M SBV 1 8 -3.4712 2.1499 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093868 > ALDRICH > 660574 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.1659 -2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -3.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2051 -3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2051 -2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 -3.7569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -2.5579 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 -3.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 -3.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 G 9 4 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 7 M SDI 1 4 6.4700 -3.7800 6.6200 -3.5200 M SMT 1 CN M SBV 1 7 -0.5200 0.3000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000884 > ALDRICH > 677825 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.4123 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.6457 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -8.0740 7.3648 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153085 > ALDRICH > 661139 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.7069 -4.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 -5.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -5.4404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -5.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -4.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -4.2405 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -5.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -5.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -6.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 8 4 1 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04112535 > ALDRICH > 694177 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.2760 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -0.0572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 7 M SMT 1 CF3 M SBV 1 7 -12.5253 2.8231 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02183562 > ALDRICH > 643572 > - > - > - > - > 16314016 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.9820 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 2.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 -0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 1.1792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1250 1.2208 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M CHG 2 10 -1 11 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784373 > ALDRICH > 656348 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00234183 > ALDRICH > 11585 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01927100 > ALDRICH > 646989 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369746 > ALDRICH > 651958 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 1 V2000 0.8241 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4138 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0.8241 -0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 2.0690 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6552 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4138 -1.6690 0.0000 N 0 0 0 0 0 0 0 0 0 3.3103 1.9103 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6552 -0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 -1.6690 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 3 0 0 0 5 8 2 0 0 0 8 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00084941 > ALDRICH > 510734 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 2 8 1 0 0 0 5 9 1 0 0 0 3 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03840204 > ALDRICH > 660639 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 2 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -2.4799 2.2472 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042245 > ALDRICH > 648884 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03265758 > ALDRICH > 644102 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3667 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 2 0 6 7 1 0 5 7 2 0 8 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006321 > ALDRICH > 123080 > FLUKA > 08630 > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006320 > ALDRICH > A75633 > FLUKA > 08619 > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0250 -0.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8083 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 7 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00661170 > ALDRICH > 17636 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7248 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -0.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -0.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 2 0 6 7 1 0 5 7 2 0 8 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006328 > ALDRICH > A75684 > FLUKA > 08649 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.1813 -5.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -7.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -5.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -5.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 -5.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -7.1780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7500 -6.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -7.9708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -7.5833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 1 0 0 0 0 3 4 2 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862656 > ALDRICH > 640107 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200712 > ALDRICH > 636746 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.7022 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -7.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 -5.5847 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -7.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06254388 > ALDRICH > 642967 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427657 > ALDRICH > 636355 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093085 > ALDRICH > 652865 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093085 > ALDRICH > 637661 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411332 > ALDRICH > 642096 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.7978 -5.5859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7687 -4.6525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 -6.2150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 -5.3109 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -5.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -6.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -7.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -6.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -5.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -5.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00100032 > ALDRICH > 643564 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7112 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.8251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 0.8251 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -0.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 1 7 1 0 4 8 1 0 8 9 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -3.3502 3.0596 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00234144 > ALDRICH > 641359 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 1 8 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427664 > ALDRICH > 636363 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 1 9 1 0 7 10 2 0 7 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410681 > ALDRICH > 646113 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7133 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006449 > ALDRICH > A65603 > FLUKA > 80370 > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7220 -0.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 4 6 2 0 7 4 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006407 > ALDRICH > P66807 > FLUKA > 55780 > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006348 > ALDRICH > P66602 > FLUKA > 55770 > - > - > 16314016 $$$$ 8 8 0 0 0 1 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2448 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2448 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.9103 0.0000 N 0 0 0 0 0 0 0 0 0 1.2448 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2448 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 1.2448 2.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.3828 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00152625 > ALDRICH > 195510 > FLUKA > 98647 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.6152 -5.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -6.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 -7.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 -6.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 -5.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 -5.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7562 -7.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7562 -5.5868 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7562 -4.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4682 -5.9979 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3250 -4.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 4 2 0 0 0 0 6 11 1 0 0 0 0 G 8 5 NO2 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 5 M SDI 1 4 6.6200 -5.9000 6.4100 -5.5400 M SMT 1 NO2 M SBV 1 5 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006315 > ALDRICH > 290084 > FLUKA > 08505 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 8 5 1 0 9 8 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010100 > ALDRICH > 251054 > FLUKA > 55966 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3724 -0.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -0.8251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -0.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 3 5 2 0 4 6 1 0 2 7 1 0 8 9 1 0 7 9 2 0 6 8 2 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043008 > ALDRICH > 47715 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3539 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 1.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -1.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 8 1 0 1 5 2 0 2 6 2 0 1 7 1 0 7 8 2 0 2 9 1 0 4 10 1 0 3 4 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006277 > ALDRICH > 128759 > FLUKA > 55968 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0709 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.2365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 0.4135 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 1.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 7 1 0 7 5 2 0 5 1 1 0 1 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009783 > ALDRICH > 228435 > FLUKA > 17669 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075181 > ALDRICH > 340219 > FLUKA > 36000 > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.1788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 2 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 9 M SMT 1 CF3 M SBV 1 9 -2.4799 2.2472 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042245 > ALDRICH > 652997 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -1.2376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 0.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 3 7 1 0 7 8 1 0 7 9 2 0 10 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006383 > ALDRICH > 107425 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 1 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02684159 > FLUKA > 17367 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410686 > ALDRICH > 644315 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.4137 -6.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -7.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 -7.6489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -7.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -6.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 -5.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 -5.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7088 -6.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0633 -5.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 -7.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 1 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006327 > ALDRICH > A68203 > FLUKA > 08820 > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 1 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068231 > ALDRICH > 543071 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 2 8 1 0 5 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068230 > ALDRICH > 548405 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128860 > ALDRICH > 660396 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.1245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.2995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -6.8480 4.3141 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02183554 > ALDRICH > 661090 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 6 9 1 0 0 0 4 10 1 0 0 0 9 11 1 0 0 0 9 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03840205 > ALDRICH > 660647 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4683 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 ^CF3 M SBV 1 8 -4.6958 2.6769 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04972700 > ALDRICH > 661112 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4683 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 ^CF3 M SBV 1 8 -6.8603 3.8286 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153087 > ALDRICH > 661147 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 5 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068229 > ALDRICH > 543098 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -5.0488 4.0820 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051829 > ALDRICH > 532592 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 7.1228 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -6.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 -6.8486 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 -6.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -6.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 5.1000 -6.5200 5.3100 -6.8700 M SMT 1 OCH3 M SBV 1 7 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00088345 > ALDRICH > 520535 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 1 7 1 0 3 8 1 0 8 9 2 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05864506 > ALDRICH > 638285 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.4940 -5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 -6.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -7.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 -6.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 -5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -5.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6457 -7.2477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -5.5727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1972 -4.8523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -5.1463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -6.2930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -5.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 G 8 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 4 M SDI 1 4 5.1100 -5.5300 4.9000 -5.8800 M SMT 1 CF3 M SBV 1 4 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042243 > ALDRICH > 366145 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.4265 -1.2311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 1.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 4 1 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 4 1 0 7 9 1 0 6 10 1 0 5 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -2.9046 3.3782 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075302 > ALDRICH > 344591 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00833389 > ALDRICH > 662704 > - > - > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.9417 -6.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -6.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -6.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 -6.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -7.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -7.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -6.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -5.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -5.0580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012826 > ALDRICH > P43807 > FLUKA > 25264 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0773 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -3.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 -3.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -2.5573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 -2.5573 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6343 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1521 -2.8562 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 6 M SMT 1 NO2 M SBV 1 6 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00114884 > ALDRICH > 679747 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.8337 -3.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -3.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -4.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -4.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -2.2720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8711 -2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 -2.5709 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 3 9 1 0 0 0 0 1 2 2 0 0 0 0 7 8 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 7 5 CN G 9 3 NO2 M CHG 2 9 1 11 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 7 8 M SBL 1 1 3 M SMT 1 CN M SBV 1 3 -0.5200 0.2900 M SAL 2 3 9 10 11 M SBL 2 1 4 M SMT 2 NO2 M SBV 2 4 0.0000 -0.6000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191627 > ALDRICH > 673498 > - > - > - > - > 16314016 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.1971 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -1.2913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 0.5758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -1.2171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 0.5791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6082 -0.1330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 0.9903 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 G 9 5 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 9 10 11 12 M SBL 1 1 6 M SMT 1 CF3 M SBV 1 6 0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191918 > ALDRICH > 393576 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03789251 > ALDRICH > 638757 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 1 V2000 1.2379 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 1.2379 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 2.4759 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2414 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.4345 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2414 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4793 -1.4345 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 6 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00792460 > ALDRICH > 495328 > FLUKA > 17368 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01830382 > ALDRICH > 639109 > - > - > - > - > 16314016 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.1917 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 0.8429 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 4 8 1 0 M CHG 2 3 1 9 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011984 > ALDRICH > 198005 > FLUKA > 25270 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1788 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8794 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -5.6289 4.6964 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153084 > ALDRICH > 643548 > - > - > - > - > 16314016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006245 > ALDRICH > 116335 > FLUKA > 25250 > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0333 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -5.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -4.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 1 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 2 0 0 0 0 8 10 2 0 0 0 0 M CHG 2 3 1 7 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006201 > ALDRICH > 106194 > FLUKA > 72430 > - > - > 16314016 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 3.9490 -6.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -7.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -7.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -7.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -6.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -7.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -7.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 -6.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 -5.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8019 -6.4229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 -6.0118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 -6.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -6.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9375 -6.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411320 > ALDRICH > 639958 > - > - > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 7.7250 -6.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -6.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -6.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 -5.3292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 8 2 0 0 0 0 9 4 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012818 > ALDRICH > P43602 > FLUKA > 25262 > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.1148 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -7.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5438 -7.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5438 -6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -6.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -5.1889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -6.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4958 -6.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03092890 > ALDRICH > 632872 > - > - > - > - > 16314016 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.7292 -3.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -3.6167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -4.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -4.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012811 > ALDRICH > 162701 > FLUKA > 25260 > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.7132 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.4416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.4416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 4 9 1 0 8 10 1 0 8 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052639 > ALDRICH > 708712 > - > - > - > - > 16314016 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039311 > ALDRICH > 689297 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.0023 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -4.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 -2.1115 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 -2.1115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006437 > ALDRICH > 699055 > - > - > - > - > 16314016 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 4.4814 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -3.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 -3.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -4.0562 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00087576 > ALDRICH > 699047 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.7531 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 -3.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 -2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -2.5031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7157 -1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -2.8021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 2 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SMT 1 NO2 M SBV 1 7 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095060 > ALDRICH > 703974 > - > - > - > - > 16314016 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0127 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 -4.0573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -4.0573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 -3.1594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -2.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11656165 > ALDRICH > 699276 > - > - > - > - > 16314016 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 1.7125 -0.3417 0.0000 Mg 0 0 0 0 0 15 0 0 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085308 > ALDRICH > 63035 > - > - > - > - > 16314016 $$$$