13 13 0 0 0 0 0 0 0 0 1 V2000 1.9357 2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 1.3336 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 3.4439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 3.4439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -0.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 2.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -3.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000393 > ALDRICH > 196932 > 3-Methoxy-5-(trifluoromethyl)aniline > 191.15 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.9311 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -3.9245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6557 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -6.7440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6286 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -6.8079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 8 4 CF3 G 12 2 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 8 9 10 11 M SBL 1 1 1 M SDI 1 4 6.7200 -6.4300 6.9300 -6.0700 M SMT 1 CF3 M SBV 1 1 -0.7100 0.4100 M SAL 2 4 12 13 14 15 M SBL 2 1 2 M SDI 2 4 4.3500 -6.0700 4.5500 -6.4300 M SMT 2 CF3 M SBV 2 2 0.7100 0.4100 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000394 > ALDRICH > 193135 > 3,5-Bis(trifluoromethyl)aniline > 229.12 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 0.2665 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 0.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -0.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 1 5 1 0 2 6 2 0 1 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 4 12 1 0 11 13 2 0 12 14 2 0 4 3 2 0 6 9 1 0 13 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001125 > ALDRICH > A55500 > 2-Aminofluorene > 181.23 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.7867 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 1 2 2 0 2 3 1 0 3 4 2 0 4 6 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 14 1 0 11 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001126 > DiscoveryCPR > CPR1126 > 2-AMINO-9-FLUORENOL > 197.236 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.4294 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -0.8243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 6 1 0 5 1 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 3 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001127 > ALDRICH > 299936 > 2-Amino-7-bromofluorene > 260.13 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 2.6542 -3.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001146 > ALDRICH > 122947 > 4-Amino-9-fluorenone > 195.22 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.6468 2.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -2.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001149 > ALDRICH > 189227 > 3-Amino-9-fluorenone > 195.22 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -0.6468 2.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 0.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001157 > ALDRICH > A55802 > 2-Amino-9-fluorenone > 195.22 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -2.1439 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 6 1 0 5 3 1 0 3 4 2 0 4 1 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 14 2 0 10 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001158 > ALDRICH > A55799 > 1-Amino-9-fluorenone > 195.22 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 4.0330 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 -8.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -8.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -6.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 -6.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 -5.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -5.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 -8.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -8.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4006 -7.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -6.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 -4.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001177 > ALDRICH > 149101 > 9-Aminophenanthrene > 193.24 $$$$ 17 20 0 0 0 0 0 0 0 0 1 V2000 -2.1439 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 6 1 0 5 3 1 0 3 4 2 0 4 1 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 7 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001185 > ALDRICH > A55403 > 3-Aminofluoranthene > 217.27 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 4 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 10 16 2 0 7 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001213 > ALDRICH > A39009 > 1-Aminoanthraquinone > 223.23 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 2 0 7 16 2 0 17 14 1 0 13 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001220 > ALDRICH > 217093 > Disperse Orange 11 > 237.25 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 2 0 7 12 2 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 15 18 1 0 13 19 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001221 > ALDRICH > 246697 > 1-Amino-4-bromo-2-methylanthraquinone > 316.15 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -0.0000 1.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -0.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 1.4799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -1.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 12 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001223 > DiscoveryCPR > CPR1223 > 1-AMINO-4-HYDROXYANTHRAQUINONE > 239.229 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.6468 3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -3.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 1.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001233 > ALDRICH > 165549 > 2-Aminoanthraquinone > 223.23 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.3750 1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0221 1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001454 > DiscoveryCPR > CPR1454 > 4-CYCLOHEXYLANILINE > 175.273 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 2 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001736 > ALDRICH > A80009 > 5,6,7,8-Tetrahydro-1-naphthylamine > 147.22 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 2 11 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002521 > ALDRICH > 186066 > 3-Amino-4-methoxybenzoic acid > 167.16 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 2 0 2 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002522 > ALDRICH > 186279 > 5-Aminoisophthalic acid > 181.15 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003579 > ALDRICH > A38606 > 1-Aminoanthracene > 193.24 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 0.3495 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 1 7 2 0 2 8 2 0 7 9 1 0 9 10 1 0 9 11 2 0 5 12 1 0 6 13 1 0 12 14 2 0 14 15 1 0 8 11 1 0 4 6 2 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003582 > ALDRICH > A38800 > 2-Aminoanthracene > 193.24 $$$$ 19 22 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 6 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 7 19 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003699 > ALDRICH > A47052 > 6-Aminochrysene > 243.3 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 6.2373 -6.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 -6.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -7.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -6.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -6.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -5.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -7.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -5.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -7.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003803 > ALDRICH > 130877 > 5-Aminoindan > 133.19 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.7347 0.8266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 1.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 0.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -1.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 0.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 7 2 0 2 4 2 0 4 5 1 0 3 6 1 0 2 7 1 0 1 8 2 0 1 9 2 0 6 10 1 0 3 11 1 0 1 12 1 0 11 13 2 0 5 14 1 0 13 15 1 0 13 16 1 0 5 6 2 0 10 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003970 > FLUKA > 08800 > 7-Amino-4-hydroxy-2-naphthalenesulfonic acid > 239.25 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.6731 0.8065 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 -0.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 6 1 0 3 5 1 0 6 7 2 0 2 7 1 0 1 8 2 0 1 9 2 0 4 10 1 0 1 11 1 0 6 12 1 0 13 16 1 0 5 14 1 0 13 15 1 0 12 16 2 0 5 4 2 0 10 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003973 > DiscoveryCPR > CPR3973 > 6-Amino-4-hydroxy-2-naphthalenesulfonic acid > 239.25 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.1903 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -6.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7513 -6.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -5.2610 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0792 -4.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 12 14 2 0 0 0 0 3 4 2 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003988 > ALDRICH > 291137 > 2-Amino-1-naphthalenesulfonic acid > 223.25 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 4.0164 -1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 0.5833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.8333 0.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 0.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -1.8958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.8500 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 6 2 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 4 12 1 0 0 0 0 5 1 1 0 0 0 0 12 13 2 0 0 0 0 2 3 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 3 4 2 0 0 0 0 2 16 1 0 0 0 0 4 6 1 0 0 0 0 16 17 2 0 0 0 0 5 10 1 0 0 0 0 16 18 2 0 0 0 0 6 7 1 0 0 0 0 16 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003991 > DiscoveryCPR > CPR3991 > 7-AMINO-1,3-NAPHTHALENEDISULFONIC ACID, 93% > 303.314 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.3266 1.1802 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 -0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -2.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -1.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 6 5 2 0 3 7 2 0 1 8 2 0 1 9 2 0 1 10 1 0 6 11 1 0 7 12 1 0 4 13 1 0 5 14 1 0 13 15 2 0 15 16 1 0 6 7 1 0 14 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004019 > ALDRICH > 109754 > 4-Amino-3-hydroxy-1-naphthalenesulfonic acid > 239.25 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.8630 2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 2.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -2.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004022 > ALDRICH > 122432 > 4-Amino-1-naphthalenecarbonitrile > 168.19 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.3271 -3.0501 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 3.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004023 > ALDRICH > A43405 > 1-Amino-4-bromonaphthalene > 222.08 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 12 1 0 7 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004024 > ALDRICH > A46404 > 1-Amino-4-chloronaphthalene > 177.63 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 6.6886 -7.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 -6.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 -6.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 -5.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 -5.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 -4.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -7.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -5.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -6.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -7.9884 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9852 -8.3961 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3944 -8.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 3 5 2 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004026 > ALDRICH > A70003 > 4-Nitro-1-naphthylamine > 188.18 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.0538 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 1.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 3 11 1 0 6 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 SO3H M SBV 1 13 -3.2925 3.8729 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004027 > ALDRICH > 250619 > 4-Amino-1-naphthalenesulfonic acid > 223.25 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7685 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 0.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 11 14 2 0 0 0 6 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004030 > ALDRICH > 285072 > 5-Amino-2-naphthalenesulfonic acid > 223.25 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 5 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004031 > ALDRICH > 536911 > 8-Amino-2-naphthol > 159.18 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.2614 -7.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -6.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -6.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 -5.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -5.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 -4.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -7.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 -5.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3756 -6.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3756 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0919 -5.5850 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.8042 -5.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 3 5 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 12 14 2 0 0 0 0 1 4 1 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004032 > SIGMA > A7782 > 8-Amino-2-naphthalenesulfonic acid > 223.25 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 8 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004113 > ALDRICH > 164267 > 3-Amino-2-naphthol > 159.18 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 2.4781 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 -2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -2.3742 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.7625 -2.7867 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6355 -1.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 -1.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -2.3742 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5526 -1.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 -1.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -4.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -3.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -2.6208 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 8 18 1 0 0 0 0 15 19 1 0 0 0 0 M CHG 2 12 -1 20 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004114 > DiscoveryCPR > CPR4114 > 3-Amino-2,7-naphthalenedisulfonic Acid Monosodium Salt > 325.29 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.7234 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -1.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -0.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 2 0 6 7 1 0 4 8 2 0 2 9 1 0 4 10 1 0 6 11 1 0 7 12 1 0 11 13 2 0 13 14 1 0 5 7 2 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004115 > ALDRICH > A66804 > 3-Amino-2-naphthoic acid > 187.19 $$$$ 17 20 0 0 0 0 0 0 0 0 1 V2000 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 4 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 14 15 1 0 15 16 2 0 16 5 1 0 13 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004140 > ALDRICH > A77903 > 1-Aminopyrene > 217.27 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.0717 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 1.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 1 5 1 0 6 3 1 0 7 6 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 10 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004964 > SIAL > 106380 > 3-Amino-9-ethylcarbazole > 210.27 $$$$ 26 30 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 0.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 1 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 7 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 10 1 0 4 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 5 1 0 3 23 2 0 16 24 1 0 13 25 1 0 21 26 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005051 > FLUKA > 07985 > 6-Aminofluorescein > 347.32 $$$$ 26 30 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 1.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 1 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 7 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 10 1 0 4 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 5 1 0 3 23 2 0 16 24 1 0 13 25 1 0 20 26 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005052 > ALDRICH > 201626 > Fluoresceinamine, isomer I > 347.32 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0553 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005344 > ALDRICH > 196940 > 1-(2-Aminophenyl)pyrrole > 158.2 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 2 0 4 7 2 0 7 8 1 0 8 9 1 0 9 5 2 0 6 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005810 > ALDRICH > 102520 > 4-Amino-2,1,3-benzothiadiazole , 98 % > 151.19 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 6 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005832 > ALDRICH > 161497 > 3,4-(Methylenedioxy)aniline > 137.14 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -1.2129 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 -0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 0.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 -0.7785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -1.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 0.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 5 10 1 0 7 11 2 0 9 12 2 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 14 20 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005892 > ALDRICH > 208728 > N-(4-Amino-2-methylphenyl)-4-chlorophthalimide > 286.71 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.8236 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 1 1 0 5 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006169 > ALDRICH > 197157 > 4-Morpholinoaniline > 178.23 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0200 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -1.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 1.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 1 0 1 4 1 0 3 5 1 0 1 6 2 0 7 10 2 0 8 11 2 0 3 9 2 0 4 10 1 0 6 11 1 0 7 9 1 0 2 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006797 > ALDRICH > A79205 > 5-Aminoquinoline > 144.17 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 6.6620 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -7.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -7.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -5.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -5.9958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5211 -5.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -6.4069 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 8 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 11 M SDI 1 4 4.8500 -5.9500 4.6500 -6.3000 M SMT 1 NO2 M SBV 1 11 0.7000 -0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006798 > ALDRICH > 145025 > 5-Amino-6-nitroquinoline > 189.17 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.3781 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -0.7835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 0.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 1 0 1 4 1 0 1 5 2 0 6 9 2 0 7 10 2 0 8 3 2 0 4 9 1 0 5 10 1 0 6 8 1 0 2 7 1 0 8 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006803 > ALDRICH > 275581 > 6-Aminoquinoline > 144.17 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006809 > ALDRICH > 260789 > 8-Aminoquinoline > 144.17 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 1 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006824 > ALDRICH > 193232 > 1,4-Benzodioxan-6-amine > 151.16 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.5378 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -7.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -7.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3997 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3997 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1184 -7.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -7.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -5.1681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5074 -5.1681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -4.3444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 -5.1681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 10 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 13 10 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 11 M SDI 1 4 6.8800 -5.4400 6.4700 -5.4400 M SMT 1 CF3 M SBV 1 11 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006858 > ALDRICH > 248924 > 7-Amino-4-(trifluoromethyl)coumarin > 229.16 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 1 1 0 4 11 1 0 8 12 2 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006868 > SIGMA > A9891 > 7-Amino-4-methylcoumarin > 175.18 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 6 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006907 > ALDRICH > 136107 > 5-Aminoisoquinoline > 144.17 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.4275 1.3092 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4275 2.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 0.5882 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4701 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 2.4488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -2.0883 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 1.4335 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -2.8092 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7630 -2.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007146 > ALDRICH > 113964 > 2-Bromo-4,6-dinitroaniline > 262.02 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.4275 1.3092 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4275 2.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 0.5883 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4701 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 2.4488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -2.0884 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 1.4335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -2.8092 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7630 -2.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007147 > ALDRICH > 225428 > 6-Chloro-2,4-dinitroaniline > 217.57 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3133 -6.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 -6.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 -6.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 -5.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7201 -7.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -7.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 -7.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -6.0782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6085 -5.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -6.4893 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4249 -6.0782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4249 -5.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1369 -6.4893 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 6 7 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 8 1 NO2 G 11 2 NO2 M CHG 4 8 1 10 -1 11 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 8 9 10 M SBL 1 1 3 M SDI 1 4 4.9400 -6.0200 4.7300 -6.3800 M SMT 1 NO2 M SBV 1 3 0.7100 -0.4000 M SAL 2 3 11 12 13 M SBL 2 1 4 M SDI 2 4 7.2800 -6.3800 7.0800 -6.0200 M SMT 2 NO2 M SBV 2 4 -0.7100 -0.4000 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007148 > ALDRICH > 159093 > 2,6-Dinitroaniline > 183.12 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 1.0291 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6180 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M CHG 4 8 1 10 -1 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 -7.2003 5.6998 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 11 M SMT 2 NO2 M SBV 2 11 -6.4883 6.9330 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007151 > ALDRICH > D193011 > 2,4-Dinitroaniline > 183.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.9407 -7.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 -6.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -5.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -6.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -7.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -7.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -5.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 -8.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 -8.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0889 -5.8261 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0847 -5.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 -6.2414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 8 6 OCH3 G 10 4 NO2 M CHG 2 10 1 12 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 4 M SDI 1 4 5.4400 -8.0300 5.8500 -8.0300 M SMT 1 OCH3 M SBV 1 4 0.0000 0.8300 M SAL 2 3 10 11 12 M SBL 2 1 5 M SDI 2 4 6.9500 -6.1400 6.7400 -5.7800 M SMT 2 NO2 M SBV 2 5 -0.7200 -0.4200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007152 > ALDRICH > M17403 > 4-Methoxy-2-nitroaniline > 168.15 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.9979 1.4107 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3023 2.1580 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3027 2.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 0.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 -2.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007153 > ALDRICH > 190721 > 4-Ethoxy-2-nitroaniline > 182.18 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.4249 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 1.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 1.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 1.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 1.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 -0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 0.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 -0.6913 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8849 -0.6901 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5059 -1.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007154 > ALDRICH > 211753 > 4-Amino-3-nitrobenzophenone > 242.23 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.4535 1.8966 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8466 2.6442 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7583 2.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 0.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 -1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -1.0196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -2.6442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -2.6442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007155 > ALDRICH > A68602 > 2-Nitro-4-(trifluoromethyl)aniline > 206.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 1 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 10 11 12 M SBL 2 1 10 M SMT 2 ^NO2 M SBV 2 10 0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007261 > ALDRICH > 161195 > 2-Methoxy-5-nitroaniline > 168.15 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 11 12 13 M SBL 2 1 11 M SMT 2 COOH M SBV 2 11 -0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007262 > ALDRICH > 385468 > 4-Nitroanthranilic acid > 182.13 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3290 -6.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 -6.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 -7.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -6.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 -6.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 -5.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 -4.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4789 -7.3461 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1914 -6.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -8.1738 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6044 -7.3502 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8878 -6.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -8.1822 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 4 2 0 0 0 0 2 8 1 0 0 0 0 1 11 1 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 6 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 8 2 NO2 G 11 1 NO2 M CHG 4 8 1 10 -1 11 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 8 9 10 M SBL 1 1 3 M SDI 1 4 7.1200 -7.3800 7.3300 -7.0200 M SMT 1 NO2 M SBV 1 3 -0.7200 0.4100 M SAL 2 3 11 12 13 M SBL 2 1 4 M SDI 2 4 4.7300 -7.0300 4.9400 -7.3800 M SMT 2 NO2 M SBV 2 4 0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007263 > ALDRICH > D193402 > 3,5-Dinitroaniline > 183.12 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.9453 1.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9453 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 0.4039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9841 0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 -1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007361 > ALDRICH > 197181 > 2,5-Dimethoxy-4-nitroaniline > 198.18 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.3090 -5.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -7.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -6.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 -6.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 -6.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -6.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7438 -5.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 -7.4140 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1521 -7.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -8.2376 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3085 -4.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 -4.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 2 5 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 1 3 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 11 12 3 0 0 0 0 G 8 6 NO2 G 11 1 CN M CHG 2 8 1 10 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 8 9 10 M SBL 1 1 4 M SDI 1 4 5.0000 -7.0900 5.2100 -7.4400 M SMT 1 NO2 M SBV 1 4 0.7200 0.4200 M SAL 2 2 11 12 M SBL 2 1 5 M SDI 2 4 6.5100 -5.2000 6.1000 -5.2000 M SMT 2 CN M SBV 2 5 0.0000 -0.8300 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007362 > ALDRICH > 153494 > 2-Amino-5-nitrobenzonitrile > 163.13 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.6714 -5.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -5.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -4.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -4.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -5.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -4.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -3.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -6.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3835 -6.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -6.9786 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0952 -4.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -4.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 1 8 1 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 3 2 0 0 0 0 1 5 1 0 0 0 0 11 12 1 0 0 0 0 G 8 1 NO2 G 11 3 OCH3 M CHG 2 8 1 10 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 8 9 10 M SBL 1 1 4 M SDI 1 4 1.4600 -6.2900 1.8700 -6.2900 M SMT 1 NO2 M SBV 1 4 0.0000 0.8100 M SAL 2 2 11 12 M SBL 2 1 5 M SDI 2 4 2.9600 -4.4300 2.7500 -4.0700 M SMT 2 OCH3 M SBV 2 5 -0.6900 -0.4100 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007363 > ALDRICH > 112631 > 2-Methoxy-4-nitroaniline > 168.15 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.1326 1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.4716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -2.0655 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7180 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -2.7864 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4848 -2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007364 > ALDRICH > 211737 > 2-Amino-5-nitrobenzophenone > 242.23 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.3701 -5.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -5.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -6.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 -4.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -5.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 -7.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -6.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7883 -5.5631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3771 -4.8510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5003 -5.1520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1994 -6.2751 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 -7.9953 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0822 -8.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 -8.4064 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 5 7 1 0 0 0 0 3 6 1 0 0 0 0 7 6 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 8 5 CF3 G 12 6 NO2 M CHG 2 12 1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 8 9 10 11 M SBL 1 1 2 M SDI 1 4 6.6400 -5.8700 6.4400 -5.5100 M SMT 1 CF3 M SBV 1 2 -0.7100 -0.4100 M SAL 2 3 12 13 14 M SBL 2 1 3 M SDI 2 4 5.1600 -7.7100 5.5700 -7.7100 M SMT 2 NO2 M SBV 2 3 0.0000 0.8300 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007365 > ALDRICH > 196576 > 4-Nitro-2-(trifluoromethyl)aniline > 206.12 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.0284 1.0735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 0.3260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 2.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 2.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 -1.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007417 > DiscoveryCPR > CPR7417 > 4-METHOXYMETANILYL FLUORIDE > 205.208 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007629 > SIAL > 132934 > Aniline > 93.13 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.6199 -6.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 -6.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 -6.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -6.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 -7.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -7.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 -7.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4435 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 5 7 2 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 G 8 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SDI 1 4 5.8200 -5.5500 5.4100 -5.5400 M SMT 1 CN M SBV 1 7 -0.0100 -0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007631 > ALDRICH > A89901 > 2-Aminobenzonitrile > 118.14 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3267 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 0.3666 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 1 5 1 0 2 6 1 0 5 7 2 0 7 8 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007632 > ALDRICH > B56420 > 2-Bromoaniline > 172.02 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.1449 2.3698 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -2.3698 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007633 > ALDRICH > D38405 > 2,4-Dibromoaniline > 250.92 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0015 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 1.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 0.8093 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 0.8093 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -1.6516 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 1 7 1 0 3 8 1 0 2 9 1 0 6 10 1 0 4 6 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007634 > ALDRICH > 163694 > 2,4,6-Tribromoaniline > 329.81 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3466 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 0.8135 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 1.6273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 1 5 1 0 2 6 1 0 3 7 2 0 7 8 1 0 7 9 1 0 4 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007635 > ALDRICH > 124087 > 2-Bromo-4-methylaniline > 186.05 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 2.6314 1.5256 0