9 9 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 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002103 > ALDRICH > P20009 > Phenylboronic acid > 121.93 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.4253 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 7 8 1 0 3 8 2 0 4 9 1 0 7 10 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002104 > ALDRICH > B75956 > 4-Bromophenylboronic acid > 200.83 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002105 > ALDRICH > 165336 > Methylboronic acid > 59.86 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 1 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002106 > ALDRICH > 163244 > Butylboronic acid > 101.94 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4409 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4409 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.8520 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 10 M SMT 1 NO2 M SBV 1 10 -11.2355 8.5423 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007193 > ALDRICH > 325104 > 3-Nitrophenylboronic acid > 166.93 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4357 -0.0539 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 -1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -2.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -2.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 0.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 0.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 -2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 3 1 1 0 0 0 0 9 1 1 0 0 0 0 4 5 2 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007755 > DiscoveryCPR > CPR7755 > 3-AMINOPHENYLBORONIC ACID > 136.945 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.7221 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -0.2896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1511 0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -0.2896 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -0.2896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2945 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 5 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 8 10 1 0 0 0 0 4 5 1 0 0 0 0 6 11 1 0 0 0 0 4 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010342 > ALDRICH > 277975 > Butyldiisopropoxyborane > 186.1 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.7221 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -0.2896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1511 0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -0.2896 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -1.1118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4366 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -0.2896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2945 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 5 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 8 10 1 0 0 0 0 4 5 1 0 0 0 0 6 11 1 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013239 > ALDRICH > 324485 > Dichloromethyldiisopropoxyborane > 212.91 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0067 -0.5617 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 0.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 1 10 1 0 0 0 11 12 2 0 0 0 12 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013347 > ALDRICH > 324647 > Allylboronic acid pinacol ester > 168.04 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7557 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 -0.8236 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -0.8236 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 0.4139 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 2 8 1 0 4 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013354 > ALDRICH > 323136 > Trimethylboroxine > 125.53 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 1 10 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013930 > ALDRICH > 521388 > 2,4-Dichlorophenylboronic acid > 190.82 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 1 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 2 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00019722 > ALDRICH > N257 > Naphthalene-1-boronic acid > 171.99 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4409 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036833 > ALDRICH > 456764 > 3-Carboxyphenylboronic acid > 165.94 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0015 1.4022 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 1.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 1.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.8150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 1 6 1 0 7 8 1 0 4 8 2 0 3 9 1 0 7 10 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039136 > DiscoveryCPR > CPU9136 > 4-Fluorophenylboronic acid > 139.92 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039137 > ALDRICH > 417548 > 4-Chlorophenylboronic acid > 156.37 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.4253 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 4 7 1 0 3 8 2 0 8 9 1 0 9 10 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039138 > ALDRICH > 393622 > p-Tolylboronic acid > 135.96 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.9208 1.1397 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -1.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 -2.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 G 10 7 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -0.0100 0.6100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039139 > ALDRICH > 417599 > 4-Methoxyphenylboronic acid > 151.96 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040198 > ALDRICH > 393614 > m-Tolylboronic acid > 135.96 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 1.1962 0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 -0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 0.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 0.6592 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 0.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 0.6592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 0.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 -0.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 10 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 9 18 2 0 0 0 9 19 2 0 0 0 14 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 15 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042703 > Sigma > D0520 > 3-(Dansylamino)phenylboronic acid > 370.23 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051800 > ALDRICH > 512230 > 3-Chloro-4-fluorophenylboronic acid > 174.37 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.3061 -5.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -6.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -7.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -6.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 -5.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -5.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -4.5231 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 -4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -7.0149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9952 -7.7269 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -7.4260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -6.3028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 -7.0107 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0432 -7.7227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 -6.5996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 -6.2986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 2 10 1 0 0 0 0 6 7 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 G 10 2 CF3 G 7 6 B(OH)2 G 14 4 CF3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 4 10 11 12 13 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 0.7200 0.4300 M SAL 2 3 7 8 9 M SBL 2 1 13 M SDI 2 4 6.2200 -4.7900 5.8100 -4.7900 M SMT 2 B(OH)2 M SBV 2 13 0.0000 -0.8200 M SAL 3 4 14 15 16 17 M SBL 3 1 14 M SMT 3 CF3 M SBV 3 14 -0.7200 0.4200 M SDS EXP 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051850 > DiscoveryCPR > CPW1850 > 3,5-BIS(TRIFLUOROMETHYL)PHENYLBORONIC ACID > 257.93 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 2 10 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051935 > ALDRICH > 445207 > 3,5-Dichlorophenylboronic acid > 190.82 $$$$ 11 11 0 0 0 1 V2000 0.0069 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2414 0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 1.2310 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0.0069 -1.6897 0.0000 B 0 0 0 0 0 0 0 0 0 -1.2310 1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4966 -0.2414 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2414 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 2.4690 -0.2897 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2310 -2.4034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2414 -2.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0.0138 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 1 0 0 0 5 11 2 0 0 0 7 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064869 > DiscoveryCPR > CPX4869 > 2,6-DICHLOROPHENYLBORONIC ACID > 190.82 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 7.0224 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 -4.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 -4.0696 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -3.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -3.1566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9617 -3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 -4.0431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4582 -4.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 -2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 -4.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066915 > ALDRICH > 673641 > Vinylboronic acid 2-methyl-2,4-pentanediol ester > 154.01 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0705 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075228 > ALDRICH > 341339 > Phenylboronic acid 1,3-propanediol ester > 161.99 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.2531 -0.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -0.8701 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -1.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 5 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 10 14 1 0 14 15 1 0 14 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00092336 > ALDRICH > 499951 > 4-Dibenzofuranboronic acid > 212.01 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 9.2833 6.6500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 6.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 7.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 5 4 1 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00092986 > DiscoveryCPR > CQA2986 > 6-HYDROXY-2-NAPHTHALENEBORONIC ACID > 187.989 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00093039 > ALDRICH > 512214 > Thianthrene-1-boronic acid > 260.14 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.0729 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0312 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00093311 > ALDRICH > 483451 > 4-Biphenylboronic acid > 198.03 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.4289 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4132 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 2 14 1 0 14 15 1 0 14 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00093312 > ALDRICH > 480142 > 4-Phenoxyphenylboronic acid > 214.02 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8541 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4402 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00093348 > ALDRICH > 523674 > 4-(Trimethylsilyl)phenylboronic acid > 194.11 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.4402 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 2 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00093409 > ALDRICH > 512702 > 5-Bromo-2-methoxyphenylboronic acid > 230.85 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6471 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00093410 > ALDRICH > 456802 > 4-(Methylthio)phenylboronic acid > 168.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00093526 > ALDRICH > 393606 > o-Tolylboronic acid > 135.96 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 1 6 1 0 1 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134156 > ALDRICH > 346225 > (2-Methylpropyl)boronic acid > 101.94 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.6355 -1.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -0.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 0.3844 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 1.6820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 0.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 0.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 3 6 1 6 3 7 1 1 7 9 1 0 9 10 1 0 10 11 1 0 11 8 1 0 8 12 1 0 12 13 1 0 13 14 1 0 14 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134425 > ALDRICH > 376574 > (3R)-(+)-Tetrahydrofuranylboronic acid diethanolamine ester > 185 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0291 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 1 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00136929 > ALDRICH > 542202 > 2-Biphenylboronic acid > 198.03 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 2.7494 -1.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -2.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -2.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -3.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 -1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -3.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -0.5747 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -0.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 4 5 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 1 3 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149554 > ALDRICH > 287512 > 3-Aminophenylboronic acid monohydrate > 154.96 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6471 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151801 > ALDRICH > 456772 > 4-Carboxyphenylboronic acid > 165.94 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7219 0.9469 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 1.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 1.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 0.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 6 1 0 1 7 1 0 2 8 1 0 3 9 1 0 8 10 2 0 10 11 1 0 9 11 2 0 4 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151822 > ALDRICH > 431958 > 2-Formylphenylboronic acid > 149.94 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151823 > ALDRICH > 431966 > 4-Formylphenylboronic acid > 149.94 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3197 1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 1.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 0.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.2012 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -0.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151844 > DiscoveryCPR > CQG1844 > PYRIDINE-2-BORONIC ACID > 122.918 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7482 -0.3377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -0.1068 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 0.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -0.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151850 > DiscoveryCPR > CQG1850 > THIOPHENE-2-BORONIC ACID > 127.96 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1886 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -1.3449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 0.5964 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 0.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 2 0 5 2 1 0 5 6 1 0 6 7 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151851 > ALDRICH > 436844 > 3-Thienylboronic acid > 127.96 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.5416 1.3889 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 1.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -1.8014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -0.6782 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -0.3772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 4 2 0 2 4 1 0 1 5 1 0 1 6 1 0 2 7 2 0 8 9 2 0 7 9 1 0 3 8 1 0 2 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -13.5696 9.0381 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151854 > ALDRICH > 432032 > 3-(Trifluoromethyl)phenylboronic acid > 189.93 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8527 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -1.4416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -1.4416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -11.9453 8.2564 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151855 > DiscoveryCPR > CQG1855 > 4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID > 189.93 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00161354 > ALDRICH > 417521 > 3-Chlorophenylboronic acid > 156.37 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7148 1.3566 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 1.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 1.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -1.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 1 5 1 0 2 6 1 0 3 7 1 0 6 8 2 0 8 9 1 0 7 9 2 0 10 7 1 0 10 11 1 0 10 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00161356 > ALDRICH > 441651 > 3-Formylphenylboronic acid > 149.94 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.8908 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -2.8563 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -2.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 -2.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4478 -3.4552 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4478 -2.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9657 -3.7542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 5 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SDI 1 4 6.3400 -3.6800 6.1900 -3.4200 M SMT 1 NO2 M SBV 1 8 -0.5200 -0.3000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00161358 > ALDRICH > 673862 > 2-Nitrophenylboronic acid > 166.93 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7215 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -10.1344 7.3409 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00161359 > ALDRICH > 441686 > 3-Methoxyphenylboronic acid > 151.96 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.2346 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -2.4604 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -4.8562 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2720 -5.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -5.1552 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 3 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 8 M SMT 1 NO2 M SBV 1 8 0.0000 0.6000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00161360 > DiscoveryCPR > CQH1360 > 4-NITROPHENYLBORONIC ACID > 166.93 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00185689 > ALDRICH > 480088 > 3,5-Dimethylphenylboronic acid > 149.98 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4402 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.8512 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -12.3013 7.8454 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00191550 > ALDRICH > 521477 > 4-Methyl-3-nitrophenylboronic acid > 180.95 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 5.4000 -5.3750 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -6.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -4.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -4.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -7.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -7.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -6.8833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -6.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 4 10 2 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00191748 > ALDRICH > 410705 > 3-Aminophenylboronic acid hydrochloride > 173.41 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4302 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 2 10 1 0 11 5 1 0 12 11 1 0 13 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00196832 > ALDRICH > 567493 > 2-Ethoxy-5-methylphenylboronic acid > 180.01 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 3 7 1 0 7 8 1 0 7 9 1 0 10 5 1 0 11 10 1 0 12 11 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236013 > ALDRICH > 566012 > 3-Acetamidophenylboronic acid > 178.98 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.5391 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 1 1 0 8 10 1 0 10 11 1 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236019 > ALDRICH > 499943 > 2-Benzofuranboronic acid > 161.95 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3717 -0.2548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -0.1823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -0.1898 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 0.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 2 7 1 0 7 8 1 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236030 > ALDRICH > 499935 > 5-Chlorothiophene-2-boronic acid > 162.4 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236042 > ALDRICH > 441643 > 3-Fluorophenylboronic acid > 139.92 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5153 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -4.6958 3.6971 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236047 > ALDRICH > 445231 > 2-Methoxyphenylboronic acid > 151.96 $$$$ 9 9 0 0 0 0 1 V2000 -0.2762 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 0.6269 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 0.4535 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -0.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 1.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236049 > DiscoveryCPR > CQO6049 > 3-METHYLTHIOPHENE-2-BORONIC ACID > 141.985 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4132 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 2 0 5 11 1 0 11 12 1 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236051 > ALDRICH > 480134 > 2-Naphthylboronic acid > 171.99 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 0.9190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.5050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -11.9453 8.6675 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236059 > ALDRICH > 445193 > 2-(Trifluoromethyl)phenylboronic acid > 189.93 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 3 11 1 0 1 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00236060 > ALDRICH > 542318 > 2,4,6-Trimethylphenylboronic acid > 164.01 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4402 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00239386 > ALDRICH > 441627 > 3-Bromophenylboronic acid > 200.83 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00239441 > ALDRICH > 417580 > 4-Vinylphenylboronic acid > 147.97 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274219 > ALDRICH > 441635 > 3-Ethoxyphenylboronic acid > 165.98 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4430 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 12 6 1 0 12 11 1 0 7 13 1 0 13 14 1 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00448048 > ALDRICH > 567477 > Acenaphthene-5-boronic acid > 198.03 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674012 > ALDRICH > 445215 > 2-Chlorophenylboronic acid > 156.37 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674013 > ALDRICH > 445223 > 2-Fluorophenylboronic acid > 139.92 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674027 > ALDRICH > 455520 > 2-Ethoxyphenylboronic acid > 165.98 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3548 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4132 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674028 > ALDRICH > 455539 > 4-Ethoxyphenylboronic acid > 165.98 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674177 > ALDRICH > 512125 > 3-Pyridineboronic acid > 122.92 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.5306 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 0.1598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 1.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 0.1618 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 -0.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 0.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00674179 > DiscoveryCPR > CSG4179 > (5-METHYL-2-PYRIDINYL)-BORONIC ACID > 136.945 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00792436 > ALDRICH > 470791 > 2,6-Difluorophenylboronic acid > 157.91 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00792672 > DiscoveryCPR > CSS2672 > 4-(Hydroxymethyl)phenylboronic acid > 151.96 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 7.8542 6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 6.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1417 6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 6.6500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 5.9333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 7.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 7.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 7.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 6.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 6 1 0 0 0 0 7 5 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00797335 > DiscoveryCPR > CSS7335 > 2-CHLORO-5-(TRIFLUOROMETHYL)PHENYLBORONIC ACID > 224.372 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.1019 0.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.1522 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 0.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799544 > ALDRICH > 464910 > 2-Furanboronic acid > 111.89 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.2208 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 5 2 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 4 5 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00799577 > ALDRICH > 464511 > 1-Propylboronic acid catechol ester > 161.99 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.6668 -4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -4.8229 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -6.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -7.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6668 -6.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6668 -6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -4.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3913 -7.3090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 -8.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -8.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 G 11 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 0.0000 0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00807404 > ALDRICH > 564036 > 3-Fluoro-4-methoxyphenylboronic acid > 169.95 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00807405 > ALDRICH > 465089 > 3,4-Difluorophenylboronic acid > 157.91 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0582 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 11 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00859261 > ALDRICH > 521507 > 4-Propylphenylboronic acid > 164.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00859377 > ALDRICH > 499536 > 4-Ethylphenylboronic acid > 149.98 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00963621 > ALDRICH > 473790 > trans-2-Phenylvinylboronic acid > 147.97 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.6516 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -0.0702 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 0.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 -0.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 1 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00966985 > ALDRICH > 647098 > Phenylboronic acid pinacol ester > 204.07 $$$$ 18 19 0 0 0 1 V2000 0.4448 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0.9759 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6138 0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0.9759 1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 2.0828 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0.3966 -1.3862 0.0000 F 0 0 0 0 0 0 0 0 0 -1.1483 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.0345 1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 2.6069 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2517 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 3.6724 0.4655 0.0000 B 0 0 0 0 0 0 0 0 0 -2.7759 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7759 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 4.2448 -0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 4.1966 1.3931 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8345 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8345 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3690 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 7 10 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 12 16 1 0 0 0 13 17 2 0 0 0 16 18 2 0 0 0 8 9 1 0 0 0 17 18 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00994627 > DiscoveryCPR > CTM4627 > 4-BENZYLOXY-3-FLUOROPHENYLBORONIC ACID > 246.044 $$$$ 14 14 0 0 0 1 V2000 -0.0517 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0517 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8931 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0276 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0.8931 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 1.8414 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9931 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 1.8414 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9552 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 2.8034 -1.1483 0.0000 B 0 0 0 0 0 0 0 0 0 -3.9000 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 3.7483 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 2.8034 -2.2483 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8621 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 11 14 1 0 0 0 6 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00995151 > DiscoveryCPR > CTM5151 > 4-N-PENTYLBENZENEBORONIC ACID > 192.064 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 1 0 14 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01001592 > ALDRICH > 521485 > 2-Phenoxyphenylboronic acid > 214.02 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01009693 > ALDRICH > 480061 > 2,6-Dimethylphenylboronic acid > 149.98 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 1 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 1 1 0 6 9 1 0 2 10 1 0 7 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01009694 > DiscoveryCPR > CTN9694 > 3,4-DIMETHYLPHENYLBORONIC ACID > 149.984 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3500 0.4125 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 10 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 9 2 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 4 5 2 0 0 0 0 8 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01009695 > ALDRICH > 499994 > 3,4-(Methylenedioxy)phenylboronic acid > 165.94 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4132 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 8 11 1 0 11 12 1 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01009696 > ALDRICH > 635995 > 1,4-Benzodioxane-6-boronic acid > 179.97 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8541 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01009697 > ALDRICH > 480053 > 4-tert-Butylphenylboronic acid > 178.04 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8417 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 1 7 1 0 1 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01074541 > ALDRICH > 588415 > Cyclopentylboronic acid > 113.95 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0305 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01074545 > ALDRICH > 634492 > 4-Pyridineboronic acid > 122.92 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.3560 1.0277 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.4387 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 2 0 2 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01074546 > ALDRICH > 556599 > trans-2-Chloromethylvinylboronic acid > 120.34 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.7120 1.6443 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 2.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 2 0 2 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRIC