17 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 2.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 2.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 0.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 0.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 -2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 -0.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 1.4519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 1.4519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -0.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 1.4519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 1.4519 0.0000 F 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 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000376 > ALDRICH > 233196 > 2,6-Bis(trifluoromethyl)benzoic acid > 258.12 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 4.9311 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -3.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6557 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -6.7440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -6.3968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6286 -7.1089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -6.8079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -5.6848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 -3.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 4 8 1 0 0 0 0 7 16 1 0 0 0 0 2 12 1 0 0 0 0 7 17 2 0 0 0 0 G 12 2 CF3 G 8 4 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 12 13 14 15 M SBL 1 1 16 M SDI 1 4 4.3500 -6.0700 4.5500 -6.4300 M SMT 1 CF3 M SBV 1 16 0.7100 0.4100 M SAL 2 4 8 9 10 11 M SBL 2 1 14 M SDI 2 4 6.7200 -6.4300 6.9300 -6.0700 M SMT 2 CF3 M SBV 2 14 -0.7100 0.4100 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000388 > ALDRICH > 232882 > 3,5-Bis(trifluoromethyl)benzoic acid > 258.12 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -2.6787 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 -2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001112 > ALDRICH > 299987 > Fluorene-4-carboxylic acid > 210.23 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -2.0229 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -1.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 10 14 1 0 14 15 1 0 14 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001130 > ALDRICH > F1204 > Fluorene-1-carboxylic acid > 210.23 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.4125 -0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -1.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9682 -0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 2 0 1 6 2 0 6 7 1 0 3 8 2 0 7 9 2 0 7 10 1 0 2 11 2 0 4 12 1 0 5 13 1 0 6 14 1 0 14 15 2 0 12 16 2 0 16 17 1 0 3 5 1 0 11 15 1 0 13 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001145 > ALDRICH > F1557 > 9-Oxofluorene-4-carboxylic acid > 224.21 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.1257 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 -0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 -1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 -0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 0.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 1 1 0 0 0 2 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 4 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001156 > ALDRICH > F1530 > 9-Fluorenone-2-carboxylic acid > 224.21 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 2 0 7 16 2 0 13 17 1 0 17 18 2 0 17 19 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001231 > ALDRICH > 252727 > Anthraquinone-2-carboxylic acid > 252.22 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.0001 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 3 6 1 0 5 7 1 0 2 8 2 0 2 9 1 0 3 10 1 0 4 11 2 0 5 12 2 0 6 13 1 0 11 14 1 0 10 15 2 0 14 16 2 0 15 17 1 0 6 7 2 0 12 16 1 0 13 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001257 > ALDRICH > A89405 > 9-Anthracenecarboxylic acid > 222.24 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002398 > SIAL > 242381 > Benzoic acid > 122.12 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3166 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 0.1963 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 3 6 1 0 1 7 1 0 3 8 1 0 7 9 2 0 9 10 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002402 > DiscoveryCPR > CPR2402 > 2-Bromobenzoic acid > 201.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.9467 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.8460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002405 > ALDRICH > 412244 > 2-Fluorobenzoic acid > 140.11 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.4253 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.2866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 2.1111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -2.4260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 0.9716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.2866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002406 > ALDRICH > P5360 > 2,3,4,5,6-Pentafluorobenzoic acid > 212.07 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 11 1 0 1 7 1 0 6 8 1 0 4 9 1 0 3 10 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002408 > ALDRICH > 303623 > 2,3,5,6-Tetrafluorobenzoic acid > 194.08 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 10 1 0 1 7 1 0 6 8 1 0 3 9 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002409 > ALDRICH > 325198 > 2,3,6-Trifluorobenzoic acid > 176.09 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 5 10 1 0 0 0 2 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002410 > ALDRICH > 248029 > 2,5-Difluorobenzoic acid > 158.1 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0001 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 1.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 0.1890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.1890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 2 0 2 6 1 0 3 7 1 0 4 8 1 0 9 10 2 0 4 10 1 0 3 11 2 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002411 > ALDRICH > 190039 > 2,6-Difluorobenzoic acid > 158.1 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002412 > ALDRICH > 135577 > 2-Chlorobenzoic acid > 156.57 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002413 > ALDRICH > 225339 > 2,3-Dichlorobenzoic acid > 191.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3638 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.6102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -1.8392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 4 8 1 0 4 9 2 0 1 10 1 0 11 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002414 > ALDRICH > 139572 > 2,4-Dichlorobenzoic acid > 191.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.5352 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 1.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 -0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -1.9185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 0.5924 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002415 > DiscoveryCPR > CPR2415 > 5-BROMO-2-CHLOROBENZOIC ACID > 235.46 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 2 10 1 0 5 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002416 > ALDRICH > 144940 > 2,5-Dichlorobenzoic acid > 191.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002417 > ALDRICH > 178039 > 2-Chloro-6-fluorobenzoic acid > 174.56 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002418 > ALDRICH > D57450 > 2,6-Dichlorobenzoic acid > 191.01 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002419 > ALDRICH > I7675 > 2-Iodobenzoic acid > 248.02 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002421 > ALDRICH > 144509 > N-Phenylanthranilic acid > 213.23 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002424 > ALDRICH > 137065 > N-Methylanthranilic acid > 151.16 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.8563 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 0.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 15 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002428 > SIGMA > H5126 > 2-(4-Hydroxyphenylazo)benzoic acid > 242.23 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002429 > ALDRICH > 153176 > 2-Phenoxybenzoic acid > 214.22 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.5475 -6.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 -5.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -6.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -6.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -6.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -5.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 -6.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -5.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -7.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -7.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -7.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -7.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002430 > Sigma > A5376 > Acetylsalicylic acid > 180.16 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.4588 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -7.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -6.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002431 > ALDRICH > 169978 > 2-Methoxybenzoic acid > 152.15 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.4588 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -7.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -6.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -7.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 4 12 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002432 > ALDRICH > D131407 > 2,3-Dimethoxybenzoic acid > 182.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.1926 2.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 2.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 0.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002433 > ALDRICH > 189790 > 2,3,4-Trimethoxybenzoic acid > 212.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.4588 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -7.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -6.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -8.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -9.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002434 > ALDRICH > D131504 > 2,4-Dimethoxybenzoic acid > 182.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.8645 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 2.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -1.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 1.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -2.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002435 > ALDRICH > 138894 > 2,4,5-Trimethoxybenzoic acid > 212.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.8645 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002436 > ALDRICH > 257966 > 2,5-Dimethoxybenzoic acid > 182.17 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.3888 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -0.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002437 > ALDRICH > D131601 > 2,6-Dimethoxybenzoic acid > 182.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.9970 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 1.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -1.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 3 7 1 0 3 8 1 0 7 9 1 0 6 10 2 0 9 11 1 0 10 12 1 0 8 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002438 > ALDRICH > 147494 > 2-Ethoxybenzoic acid > 166.17 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002439 > SIAL > 105910 > Salicylic acid > 138.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.5352 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -1.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -2.4260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 1.1001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002442 > ALDRICH > 254681 > 3,5-Dichlorosalicylic acid > 207.01 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.4588 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -7.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -6.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -7.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 4 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002445 > ALDRICH > 196495 > 2-Hydroxy-3-methoxybenzoic acid > 168.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002446 > ALDRICH > 126209 > 2,3-Dihydroxybenzoic acid > 154.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 3 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002447 > ALDRICH > 253847 > 2,3,4-Trihydroxybenzoic acid > 170.12 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002448 > ALDRICH > 167037 > 3-Methylsalicylic acid > 152.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 1 7 1 0 8 9 2 0 8 10 1 0 5 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002449 > Aldrich > 183784 > 4-Chlorosalicylic acid > 172.57 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.0490 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002450 > ALDRICH > 173479 > 2-Hydroxy-4-methoxybenzoic acid > 168.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002451 > ALDRICH > D109401 > 2,4-Dihydroxybenzoic acid > 154.12 $$$$ 12 12 0 0 0 0 1 V2000 -0.7145 -1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.1687 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002452 > DiscoveryCPR > CPR2452 > 5-BROMO-2,4-DIHYDROXYBENZOIC ACID > 233.016 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.4953 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 -0.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 1 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 13 M SMT 1 • H2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002453 > FLUKA > 91942 > 2,4,6-Trihydroxybenzoic acid > 188.13 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 5 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002454 > ALDRICH > 244503 > 4-Methylsalicylic acid > 152.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.5352 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 0.5407 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002455 > ALDRICH > 461814 > 5-Bromosalicylic acid > 217.02 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0215 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4453 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 5 2 0 3 6 1 0 4 7 2 0 2 8 1 0 7 9 1 0 3 10 1 0 7 11 1 0 6 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002456 > ALDRICH > 152706 > 5-Fluorosalicylic acid > 156.11 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002457 > ALDRICH > C70908 > 5-Chlorosalicylic acid > 172.57 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.7542 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -7.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -6.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -7.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -7.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002459 > ALDRICH > 146188 > 2-Hydroxy-5-methoxybenzoic acid > 168.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.6962 -0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 1.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 1.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 -1.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 4 5 2 0 2 6 1 0 7 8 1 0 3 8 2 0 6 7 2 0 4 9 1 0 1 10 1 0 11 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002460 > ALDRICH > 149357 > 2,5-Dihydroxybenzoic acid > 154.12 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002461 > ALDRICH > 146161 > 5-Methylsalicylic acid > 152.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002462 > ALDRICH > D109606 > 2,6-Dihydroxybenzoic acid > 154.12 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3654 0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 5 6 1 0 4 6 2 0 3 7 1 0 2 8 2 0 2 9 1 0 8 10 1 0 9 11 2 0 11 12 1 0 5 7 2 0 10 12 2 0 4 13 1 0 13 14 2 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002463 > ALDRICH > B34702 > Biphenyl-2-carboxylic acid > 198.22 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.6032 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -6.0782 7.0132 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002466 > ALDRICH > 317640 > mono-Methyl phthalate > 180.16 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.4124 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 1 4 2 0 5 7 2 0 6 8 1 0 3 7 1 0 3 8 2 0 1 9 1 0 6 2 2 0 10 6 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002472 > ALDRICH > B12385 > 2-Benzoylbenzoic acid > 226.23 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.4627 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 1.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 1.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 -1.9153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002473 > ALDRICH > 136476 > 2-(4-Fluorobenzoyl)benzoic acid > 244.22 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -4.0408 0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 1.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -0.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8108 1.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -1.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 2 0 19 23 1 0 19 24 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002475 > ALDRICH > A12801 > 2-Acetylbenzoic acid > 164.16 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.2858 1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 1.0580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 3.1682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 3.1682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -3.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002476 > ALDRICH > 196886 > 2-(Trifluoromethyl)benzoic acid > 190.12 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002477 > ALDRICH > T36404 > o-Toluic acid > 136.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002479 > ALDRICH > 138150 > 2,3-Dimethylbenzoic acid > 150.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0685 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002480 > ALDRICH > 138169 > 2,4-Dimethylbenzoic acid > 150.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7117 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 7 9 2 0 7 10 1 0 5 11 1 0 1 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002481 > ALDRICH > T74802 > 2,4,6-Trimethylbenzoic acid > 164.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002482 > ALDRICH > 138177 > 2,5-Dimethylbenzoic acid > 150.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002483 > ALDRICH > 156906 > 2,6-Dimethylbenzoic acid > 150.17 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.3692 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 0.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 2.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 4.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -5.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 5.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002484 > ALDRICH > P36657 > alpha-Phenyl-o-toluic acid > 212.24 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.6503 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 4.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -5.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 4.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002485 > DiscoveryCPR > CPR2485 > 2-BIBENZYLCARBOXYLIC ACID > 226.274 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.7361 -7.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -6.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -6.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 -6.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 -7.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -7.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -5.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -4.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 -4.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8723 -7.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5852 -8.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002486 > ALDRICH > 157163 > 3-Cyanobenzoic acid > 147.13 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3366 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.4324 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 3 8 2 0 3 9 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002487 > ALDRICH > 186295 > 3-Bromobenzoic acid > 201.02 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.4213 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -2.4260 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002488 > ALDRICH > 264660 > 3-Bromo-4-methylbenzoic acid > 215.04 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 4 8 1 0 7 9 1 0 7 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002489 > ALDRICH > F6605 > 3-Fluorobenzoic acid > 140.11 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 3 9 1 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002490 > ALDRICH > F10607 > 3-Fluoro-4-methylbenzoic acid, 95% > 154.14 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002491 > ALDRICH > C24604 > 3-Chlorobenzoic acid > 156.57 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3280 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 1.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -1.8392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -1.0084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 4 8 1 0 4 9 2 0 10 7 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002492 > ALDRICH > 144932 > 3,4-Dichlorobenzoic acid > 191.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002494 > ALDRICH > D57507 > 3,5-Dichlorobenzoic acid > 191.01 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002496 > ALDRICH > 138584 > 3-Iodobenzoic acid > 248.02 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.2387 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 0.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 0.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -1.6031 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3118 -1.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002497 > SIAL > D0787 > 3-(Dimethylamino)benzoic acid > 165.19 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1415 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002498 > ALDRICH > 190276 > 3-Phenoxybenzoic acid > 214.22 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.7054 -0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 1.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 1.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 -1.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.6900 0.3800 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002499 > ALDRICH > 117714 > 3-Methoxybenzoic acid > 152.15 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.2134 1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 1.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 1.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 -1.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 -2.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 12 13 1 0 0 0 0 G 10 4 OCH3 G 12 5 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 -0.7600 0.3600 M SAL 2 2 12 13 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 -0.0200 0.6700 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002500 > ALDRICH > D131806 > 3,4-Dimethoxybenzoic acid > 182.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.3089 -6.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -7.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -7.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -7.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -6.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -6.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -5.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -4.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -4.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -8.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -7.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -7.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -7.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7283 -8.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 -8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 4 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 10 14 1 0 0 0 0 5 6 2 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002501 > ALDRICH > T69000 > 3,4,5-Trimethoxybenzoic acid > 212.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.3089 -6.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -7.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -7.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -7.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -6.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -6.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0223 -5.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -4.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -4.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -7.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -7.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -7.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 -8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 3 4 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002502 > ALDRICH > D132004 > 3,5-Dimethoxybenzoic acid > 182.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.7026 2.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 3.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 1.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -3.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002504 > ALDRICH > 221597 > 3,4-Diethoxybenzoic acid > 210.23 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.9293 1.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -1.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 2.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -1.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -3.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002505 > ALDRICH > 260533 > 3,4,5-Triethoxybenzoic acid > 254.28 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002506 > ALDRICH > H20008 > 3-Hydroxybenzoic acid > 138.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.0490 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -2.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 -1.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002507 > ALDRICH > 220108 > Isovanillic acid > 168.15 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4562 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 2.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -1.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 -2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 1.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -0.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002508 > SIGMA > H7009 > 3-Hydroxy-4,5-dimethoxybenzoic acid > 198.177 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3381 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 1.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 1.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -0.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -1.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 4 5 2 0 2 6 1 0 7 8 1 0 3 8 2 0 6 7 2 0 4 9 1 0 3 10 1 0 11 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002509 >