13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6486 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 4 6 2 0 2 7 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 1 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00995843 > ALDRICH > 573450 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.7612 -7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0479 -7.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4774 -7.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 -6.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -7.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6183 -7.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -8.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -8.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 -8.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 -7.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -6.3400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -5.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -5.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -4.6897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4925 -5.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 -3.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 -4.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -6.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -8.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427903 > ALDRICH > 56996 > - > - > - > - > 16275558 $$$$ 25 25 0 0 1 0 0 0 0 0 1 V2000 1.4288 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -0.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.9409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -0.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 -1.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -0.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -2.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 0.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 2.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 3 1 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 5 3 1 1 0 0 14 4 1 0 0 0 5 7 1 0 0 0 2 6 2 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 20 25 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788644 > ALDRICH > 28206 > - > - > - > - > 16275558 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 6.0849 -5.8091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8231 -6.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5114 -5.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -6.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -6.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -5.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -4.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -5.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -4.9461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4811 -5.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -4.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 -4.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -6.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -6.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 1 0 0 0 6 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 8 13 1 0 0 0 0 G 13 6 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 0.8200 0.4600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04040053 > ALDRICH > 78953 > - > - > - > - > 16275558 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 6.0849 -5.8091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8231 -6.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5114 -5.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -6.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -6.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -5.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -4.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -5.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -4.9461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4811 -5.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -4.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 -4.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -6.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -6.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 6 0 0 0 6 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 8 13 1 0 0 0 0 G 13 6 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 0.8200 0.4600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04040045 > ALDRICH > 40195 > - > - > - > - > 16275558 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 4.2917 -5.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9875 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -5.5125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0125 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -5.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -5.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -5.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -7.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 6 2 0 0 0 0 14 7 2 0 0 0 0 15 7 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 8 20 1 6 0 0 0 21 22 1 0 0 0 0 22 19 2 0 0 0 0 23 18 2 0 0 0 0 24 23 1 0 0 0 0 2 3 1 0 0 0 0 17 21 2 0 0 0 0 24 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04040043 > ALDRICH > 30975 > - > - > - > - > 16275558 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 2.1667 -5.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8542 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4500 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -7.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 9 11 1 6 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 6 2 0 0 0 0 16 10 2 0 0 0 0 17 12 1 0 0 0 0 18 10 1 0 0 0 0 19 3 1 0 0 0 0 20 2 1 0 0 0 0 21 4 1 0 0 0 0 22 5 1 0 0 0 0 23 12 2 0 0 0 0 24 17 1 0 0 0 0 25 17 2 0 0 0 0 26 21 2 0 0 0 0 27 26 1 0 0 0 0 28 29 1 0 0 0 0 29 22 2 0 0 0 0 30 23 1 0 0 0 0 31 30 2 0 0 0 0 2 3 1 0 0 0 0 19 28 2 0 0 0 0 27 20 2 0 0 0 0 25 31 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861021 > ALDRICH > 85497 > - > - > - > - > 16275558 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008200 > ALDRICH > 239720 > FLUKA > 05160 > - > - > 16275558 $$$$ 34 38 0 0 1 0 0 0 0 0 1 V2000 2.4636 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 1.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 1.9369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -2.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -0.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 1.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 1 6 2 0 0 0 3 7 1 1 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 11 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 7 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 18 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 M SAL 1 2 33 34 M SBL 1 1 19 M SMT 1 Fmoc M SBV 1 19 -4.4160 3.8774 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860938 > ALDRICH > 70796 > - > - > - > - > 16275558 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.5479 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -0.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5853 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -0.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 1 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 1 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008064 > ALDRICH > 159492 > FLUKA > 71552 > - > - > 16275558 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008145 > ALDRICH > 217794 > FLUKA > 08290 > - > - > 16275558 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.2723 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -0.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 -0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 -2.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009805 > ALDRICH > 233471 > - > - > - > - > 16275558 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -3.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010509 > ALDRICH > 284580 > - > - > - > - > 16275558 $$$$ 30 32 0 0 1 0 0 0 0 0 1 V2000 6.4607 -5.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 -5.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -4.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1626 -5.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -5.9072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7588 -7.1046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1626 -4.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9045 -5.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 -7.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -6.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 -7.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -6.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -7.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -7.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -6.2362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1233 -6.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -5.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -5.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 -6.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -6.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 -8.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -8.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -7.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -5.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -4.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -4.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 -3.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 6 5 1 6 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 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 3 29 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 G 29 3 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 M SAL 1 2 29 30 M SBL 1 1 11 M SMT 1 Fmoc M SBV 1 11 0.7400 -0.3400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863057 > ALDRICH > 47911 > - > - > - > - > 16275558 $$$$ 47 52 0 0 1 0 0 0 0 0 1 V2000 4.0672 -5.9724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 -6.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -6.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2786 -5.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8748 -5.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8748 -5.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2786 -5.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -7.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -5.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9805 -6.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 -6.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -6.3878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7334 -7.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -6.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -5.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -4.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -4.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -5.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -7.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -8.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -8.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 -7.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -7.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -6.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -6.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -7.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -8.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -7.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 -7.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 -7.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 -6.7571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2823 -6.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -5.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -5.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 -6.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -8.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -9.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 -8.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -8.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 -6.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -5.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -4.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 13 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 14 30 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 10 1 0 0 0 0 6 11 1 0 0 0 0 1 12 1 0 0 0 0 5 46 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 2 4 1 0 0 0 0 6 5 1 6 0 0 0 4 7 2 0 0 0 0 3 8 2 0 0 0 0 9 11 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 31 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 G 12 1 Trt G 46 5 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 M SAL 1 4 27 28 29 30 M SBL 1 1 21 M SMT 1 Trt M SBV 1 21 0.7400 0.4100 M SAL 2 15 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 M SAL 2 2 46 47 M SBL 2 1 22 M SMT 2 Fmoc M SBV 2 22 0.7400 -0.3300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427580 > ALDRICH > 64179 > - > - > - > - > 16275558 $$$$ 25 26 0 0 0 0 0 0 0 0 1 V2000 -1.7870 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 0.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 -0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 0.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -0.6118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -1.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 1.0270 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6274 1.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 0.6159 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 14 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 G 23 20 NO2 M CHG 2 23 1 25 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 23 24 25 M SBL 1 1 22 M SMT 1 NO2 M SBV 1 22 -0.7200 -0.4000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095433 > ALDRICH > 95875 > - > - > - > - > 16275558 $$$$ 32 35 0 0 1 0 0 0 0 0 1 V2000 4.8925 -9.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -8.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -9.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -8.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7460 -9.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -8.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 -9.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 -7.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -8.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 -7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -7.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -8.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -9.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -7.9528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -7.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -6.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -7.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -6.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 -5.4776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2735 -4.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -4.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -4.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 -3.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 -3.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -4.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 -5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 -5.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6285 -4.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -3.6154 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 6 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 4 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 22 32 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861005 > ALDRICH > 87901 > - > - > - > - > 16275558 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 4.2917 -5.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9875 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -5.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0125 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -5.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -5.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -5.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -7.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 6 2 0 0 0 0 14 7 2 0 0 0 0 15 7 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 8 20 1 1 0 0 0 21 22 1 0 0 0 0 22 19 2 0 0 0 0 23 18 2 0 0 0 0 24 23 1 0 0 0 0 2 3 1 0 0 0 0 17 21 2 0 0 0 0 24 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788584 > ALDRICH > 38811 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 9.4237 -7.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7104 -8.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1399 -8.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4237 -6.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9942 -7.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2808 -8.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -8.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 -9.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -8.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -8.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 -7.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9942 -6.8067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -6.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -5.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 -5.1564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1550 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9800 -4.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -4.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 -6.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -9.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427940 > ALDRICH > 89090 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 7.9307 -9.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2174 -10.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 -10.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 -9.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 -9.8817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7879 -10.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -11.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 -11.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -11.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -10.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 -9.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 -9.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -8.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -7.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 -7.4064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6621 -8.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -6.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -6.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 -9.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -11.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -11.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 3 0 0 0 0 G 20 9 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 19 M SDI 1 4 3.7700 -11.2100 3.9800 -11.5700 M SMT 1 CN M SBV 1 19 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427968 > ALDRICH > 12339 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.3920 -9.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -10.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -10.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -9.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -9.9650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2492 -10.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -11.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -11.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -11.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -10.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -9.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -9.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -7.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -7.4897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1234 -8.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -6.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -9.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -11.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 7 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427895 > FLUKA > 06939 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.3920 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -7.2317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2492 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -8.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -8.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -4.7564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1234 -5.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -4.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -8.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 7 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427933 > FLUKA > 06731 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.3920 -6.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -7.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -6.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.8359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2492 -7.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -8.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -8.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -6.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -4.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -4.3606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1234 -5.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -3.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -3.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -6.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427896 > ALDRICH > 59967 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.3920 -6.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -5.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.8192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2492 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -8.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -8.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -6.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -5.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -4.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -4.3439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1234 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -3.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -3.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -5.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -9.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427934 > ALDRICH > 42722 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.7487 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -7.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 -6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -7.2317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6058 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -8.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -8.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -8.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -6.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -5.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -5.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -4.7564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4800 -5.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -4.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -8.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427897 > ALDRICH > 90298 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.7487 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -7.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 -6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -7.2317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6058 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -8.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -8.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -8.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -6.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -5.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -5.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -4.7564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4800 -5.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -4.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -8.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427935 > ALDRICH > 90297 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 7.0253 -8.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 -7.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -8.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7462 -8.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -6.9897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5700 -7.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -8.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -8.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -8.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -7.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -7.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -6.1605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 -5.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 -6.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 -6.9811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5401 -6.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 -6.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -7.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -4.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -9.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -9.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 1 0 0 0 0 G 20 8 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 19 M SDI 1 4 4.6500 -9.2000 5.0500 -9.2000 M SMT 1 OCH3 M SBV 1 19 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427899 > ALDRICH > 55894 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 7.0253 -8.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 -7.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -8.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7462 -8.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -7.0063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5700 -7.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -8.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -8.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -8.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -7.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -7.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -6.1772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 -5.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 -6.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 -6.9978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5401 -6.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 -7.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -7.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -4.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -9.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -9.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 1 0 0 0 0 G 20 8 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 19 M SDI 1 4 4.6500 -9.2200 5.0500 -9.2200 M SMT 1 OCH3 M SBV 1 19 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427937 > ALDRICH > 52169 > - > - > - > - > 16275558 $$$$ 36 40 0 0 1 0 0 0 0 0 1 V2000 -0.3568 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 0.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 1.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 1.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -1.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 -2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 1.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 1.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 2.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 2 7 1 1 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 1 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 7 35 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 20 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 M SAL 1 2 35 36 M SBL 1 1 21 M SMT 1 Fmoc M SBV 1 21 -3.9600 3.9789 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02094566 > ALDRICH > 89846 > - > - > - > - > 16275558 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 1.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008087 > ALDRICH > A44207 > FLUKA > 07230 > - > - > 16275558 $$$$ 32 35 0 0 1 0 0 0 0 0 1 V2000 4.0042 -4.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6917 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -4.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -5.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4292 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -8.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -8.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -9.4042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -6.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 15 2 0 0 0 0 12 10 1 6 0 0 0 13 8 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 16 6 2 0 0 0 0 17 20 1 0 0 0 0 18 9 2 0 0 0 0 19 22 1 0 0 0 0 20 12 1 0 0 0 0 21 11 1 0 0 0 0 22 17 2 0 0 0 0 23 14 1 0 0 0 0 24 9 1 0 0 0 0 25 3 1 0 0 0 0 26 2 1 0 0 0 0 27 4 1 0 0 0 0 28 5 1 0 0 0 0 29 27 2 0 0 0 0 30 26 2 0 0 0 0 31 32 1 0 0 0 0 32 28 2 0 0 0 0 2 3 1 0 0 0 0 25 31 2 0 0 0 0 29 30 1 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861051 > ALDRICH > 88574 > - > - > - > - > 16275558 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 1.7725 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -0.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -1.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 0.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 1 0 5 7 1 1 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 7 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 17 M SMT 1 ^Cbz M SBV 1 17 0.7095 -0.4096 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06223032 > ALDRICH > 39748 > - > - > - > - > 16275558 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 3.7053 -7.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -8.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 -7.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -7.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -6.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -7.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -4.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -5.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5500 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8428 -8.3437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4259 -9.0524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 -7.9269 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 -7.6351 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -4.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -5.5367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9516 -5.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -5.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -4.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -3.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 13 10 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 6 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 12 10 2 0 0 0 0 5 11 1 0 0 0 0 3 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 18 23 1 0 0 0 0 G 14 3 CF3 G 23 7 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 14 15 16 17 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 -0.7100 0.4200 M SAL 2 7 18 19 20 21 22 23 24 M SBL 2 1 4 M SMT 2 Boc M SBV 2 4 0.7000 -0.3500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861067 > ALDRICH > 94603 > - > - > - > - > 16275558 $$$$ 24 25 0 0 1 0 0 0 0 0 1 V2000 7.0736 -5.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 -6.4801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7904 -6.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 -6.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -5.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -6.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 -5.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -6.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 -7.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -5.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -6.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -7.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -5.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -5.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3271 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -5.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 23 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 2 0 0 0 0 3 1 1 1 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 18 23 1 0 0 0 0 G 23 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 18 19 20 21 22 23 24 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 0.7400 -0.4500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076283 > ALDRICH > 73300 > - > - > - > - > 16275558 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 6.8692 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 -3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3668 -2.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8614 -3.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 -3.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8300 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3184 -2.7396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -2.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 -2.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -2.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 -3.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -4.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 -4.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8009 -4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 -3.9385 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8335 -4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 -4.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -4.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -5.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -5.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7859 -4.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3858 -4.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 -3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8350 -3.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8350 -2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 -2.1448 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 1 5 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 6 0 0 0 7 30 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 G 30 7 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SAL 1 2 30 31 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 -0.5200 -0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861024 > ALDRICH > 80587 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 5.0212 -5.7782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4500 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -7.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -7.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 -5.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -6.6825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8516 -6.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -6.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -7.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -5.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -4.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 6 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 11 8 2 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 G 20 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 3 M SMT 1 Boc M SBV 1 3 0.7000 -0.3600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861026 > ALDRICH > 94557 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 5.0212 -5.7782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4500 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -7.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -7.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -10.3125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 -5.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -6.6825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8516 -6.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -6.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -7.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -5.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -4.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 6 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 11 8 2 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 G 20 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 3 M SMT 1 Boc M SBV 1 3 0.7000 -0.3600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861061 > FLUKA > 86251 > - > - > - > - > 16275558 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 0.5472 -1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 -0.6430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9749 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 -1.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 0.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 0.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 0.5938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8960 1.3058 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.1828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 -0.1182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 0.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 0.9632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5187 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 2 13 1 6 0 0 0 10 14 1 0 0 0 0 13 23 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 18 23 1 0 0 0 0 G 14 10 F3C G 23 13 ^Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 14 15 16 17 M SBL 1 1 4 M SMT 1 F3C M SBV 1 4 0.7100 -0.4100 M SAL 2 7 18 19 20 21 22 23 24 M SBL 2 1 5 M SMT 2 ^Boc M SBV 2 5 0.7600 -0.7800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861070 > ALDRICH > 87943 > - > - > - > - > 16275558 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 -1.4253 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -2.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 2.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 3.3964 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 7 1 0 6 8 2 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 1 13 2 0 4 14 1 6 15 16 1 0 15 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 19 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 23 27 1 0 20 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 21 31 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SAL 1 2 30 31 M SBL 1 1 34 M SMT 1 ^Fmoc M SBV 1 34 0.7135 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861029 > ALDRICH > 94493 > - > - > - > - > 16275558 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 5.9638 -6.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -6.2897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3907 -6.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 -6.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8173 -6.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 -5.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -5.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -5.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 -6.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -6.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -6.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -6.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -7.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -5.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8125 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 -4.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -4.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -4.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 1 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 8 19 2 0 0 0 0 4 5 1 0 0 0 0 17 20 1 0 0 0 0 4 6 2 0 0 0 0 17 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076262 > ALDRICH > 78018 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 5.9638 -7.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -6.6995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3907 -7.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 -6.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8173 -7.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 -5.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -5.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -4.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 -5.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -5.4618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9528 -4.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 -6.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -4.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 -6.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -7.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -6.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -7.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -7.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -8.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -7.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076264 > ALDRICH > 76144 > - > - > - > - > 16275558 $$$$ 26 28 0 0 1 0 0 0 0 0 1 V2000 3.2823 -3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -3.1016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7092 -3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -3.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -3.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -2.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -2.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -1.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -2.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -4.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -2.2763 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3832 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -3.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -3.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -4.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -4.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 -4.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -3.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861088 > ALDRICH > 75561 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.0736 -5.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 -6.4801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7904 -6.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 -6.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -5.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -7.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 -8.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -9.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 -9.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 -9.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 -8.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -5.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -5.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3271 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -5.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 5 7 2 0 0 0 0 3 1 1 1 0 0 0 2 8 1 0 0 0 0 1 19 1 0 0 0 0 8 9 2 0 0 0 0 3 2 1 0 0 0 0 9 10 1 0 0 0 0 4 3 1 0 0 0 0 10 11 2 0 0 0 0 5 4 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 0.7400 -0.4500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076287 > ALDRICH > 95336 > - > - > - > - > 16275558 $$$$ 31 33 0 0 1 0 0 0 0 0 1 V2000 3.8361 -7.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 -6.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -7.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -6.5960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6896 -7.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 -6.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1162 -7.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 -5.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -5.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 -5.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -6.4306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4014 -5.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -7.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -4.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -5.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -4.7814 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5780 -4.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -3.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -4.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -6.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 -6.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -6.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -6.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -4.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -5.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 -5.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -4.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 8 2 0 0 0 0 4 9 1 6 0 0 0 2 10 2 0 0 0 0 1 11 1 0 0 0 0 9 30 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 G 11 1 t-Bu G 30 9 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 11 12 13 14 M SBL 1 1 4 M SMT 1 t-Bu M SBV 1 4 0.8500 -0.5800 M SAL 2 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SAL 2 2 30 31 M SBL 2 1 5 M SMT 2 Fmoc M SBV 2 5 0.6200 -0.7300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862860 > FLUKA > 03689 > - > - > - > - > 16275558 $$$$ 34 37 0 0 1 0 0 0 0 0 1 V2000 6.8241 -3.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 -3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8613 -3.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 -2.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 -3.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3391 -2.8615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -2.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 -2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -2.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -3.7705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0142 -4.2883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -4.0694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -3.2526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7324 -4.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3010 -4.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3010 -4.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7324 -4.0206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3809 -4.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 -4.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5431 -5.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8946 -5.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 -5.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 -5.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3367 -4.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3367 -4.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 -3.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -3.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -2.3147 0.0000 O 0 0 0 0 0 0 0 0 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 1 5 1 0 0 0 0 5 6 1 6 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 12 14 1 0 0 0 0 6 33 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 G 14 12 CF3 G 33 6 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 14 15 16 17 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 0.5100 0.2900 M SAL 2 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 M SAL 2 2 33 34 M SBL 2 1 15 M SMT 2 Fmoc M SBV 2 15 -0.4300 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861068 > ALDRICH > 94591 > - > - > - > - > 16275558 $$$$ 46 51 0 0 1 0 0 0 0 0 1 V2000 3.4372 -5.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -5.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -6.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 -6.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 -5.9023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8444 -5.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 -5.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -6.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2739 -5.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 -6.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -2.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8796 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 -1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -2.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -2.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -3.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 -3.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 -4.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -4.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -4.7261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1160 -5.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -5.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -4.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -3.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 -2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -3.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -4.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -6.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -6.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -6.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -5.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -4.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -5.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -6.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -6.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -5.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 1 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 6 26 1 0 0 0 0 2 28 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 4 7 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 29 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 29 41 1 0 0 0 0 30 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 30 46 1 0 0 0 0 G 26 6 Fmoc G 28 2 Trt M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 17 M SMT 1 Fmoc M SBV 1 17 -0.6800 -0.7000 M SAL 2 15 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 M SAL 2 4 43 44 45 46 M SBL 2 1 18 M SMT 2 Trt M SBV 2 18 0.7300 -0.3900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427579 > ALDRICH > 18505 > - > - > - > - > 16275558 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 5.4580 -5.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -6.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 -6.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -6.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1681 -6.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 -6.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 -6.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -5.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -5.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -4.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -5.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -6.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -6.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -4.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -5.5349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0873 -5.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 -5.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -6.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -4.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -3.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -4.7518 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2714 -4.0397 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -5.1629 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -5.4638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 1 1 1 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 2 1 0 0 0 0 11 21 1 0 0 0 0 1 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 G 19 1 Boc G 21 11 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 11 M SMT 1 Boc M SBV 1 11 0.6900 -0.6500 M SAL 2 4 21 22 23 24 M SBL 2 1 10 M SMT 2 CF3 M SBV 2 10 0.7200 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860972 > ALDRICH > 94592 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.0736 -5.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 -6.4801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7904 -6.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 -6.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -5.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 -7.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 -8.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -9.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 -9.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 -9.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 -8.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -5.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -5.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3271 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -5.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 5 7 2 0 0 0 0 3 1 1 6 0 0 0 2 8 1 0 0 0 0 1 19 1 0 0 0 0 8 9 2 0 0 0 0 3 2 1 0 0 0 0 9 10 1 0 0 0 0 4 3 1 0 0 0 0 10 11 2 0 0 0 0 5 4 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 0.7400 -0.4500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076288 > ALDRICH > 93647 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 5.6792 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -4.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -5.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9167 -4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -2.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -3.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5792 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -8.6292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 6 0 0 0 6 1 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 10 1 0 0 0 0 12 16 2 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 9 1 0 0 0 0 20 9 1 0 0 0 0 21 9 1 0 0 0 0 15 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318372 > ALDRICH > 81771 > - > - > - > - > 16275558 $$$$ 32 35 0 0 1 0 0 0 0 0 1 V2000 4.1875 -4.8292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9125 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4958 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -4.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -8.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -5.6542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6292 -4.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -3.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 -4.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -6.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -6.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -8.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -7.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 14 1 0 0 0 0 7 12 3 0 0 0 0 8 13 1 0 0 0 0 9 1 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 19 1 0 0 0 0 13 11 1 6 0 0 0 14 9 1 0 0 0 0 15 6 2 0 0 0 0 16 10 2 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 19 20 1 0 0 0 0 20 17 2 0 0 0 0 21 10 1 0 0 0 0 22 2 2 0 0 0 0 23 3 1 0 0 0 0 24 5 1 0 0 0 0 25 4 2 0 0 0 0 26 27 2 0 0 0 0 27 17 1 0 0 0 0 28 19 2 0 0 0 0 29 25 1 0 0 0 0 30 29 2 0 0 0 0 31 32 1 0 0 0 0 32 24 2 0 0 0 0 3 2 1 0 0 0 0 31 23 2 0 0 0 0 22 30 1 0 0 0 0 28 26 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861077 > FLUKA > 81791 > - > - > - > - > 16275558 $$$$ 22 22 0 0 1 0 0 0 0 0 1 V2000 3.7053 -7.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -8.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 -7.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -7.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -6.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -7.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -4.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -5.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5500 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -9.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 -9.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -4.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -5.5367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9516 -5.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -5.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -4.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -3.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 13 10 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 6 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 5 11 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 16 21 1 0 0 0 0 G 21 7 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 10 M SMT 1 Boc M SBV 1 10 0.7000 -0.3500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861079 > ALDRICH > 81834 > - > - > - > - > 16275558 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 -0.3092 -0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 -0.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 0.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 0.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 0.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 1.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -1.6654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -0.8432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.6654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 2 7 1 6 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 7 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 14 19 1 0 0 0 13 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 Boc M SBV 1 14 -8.1691 6.6476 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 21 22 23 24 M SBL 2 1 21 M SMT 2 CF3 M SBV 2 21 -8.1296 5.3743 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861064 > ALDRICH > 81998 > - > - > - > - > 16275558 $$$$ 26 27 0 0 1 0 0 0 0 0 1 V2000 -0.3565 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 1.2168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 1.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 1.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 2.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 2 7 1 1 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 1 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 7 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 2 0 0 0 20 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 20 21 22 23 24 25 26 M SBL 1 1 21 M SMT 1 Boc M SBV 1 21 -6.3468 7.1527 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02094564 > ALDRICH > 82007 > - > - > - > - > 16275558 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 4.1792 -4.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9042 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -4.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -5.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6250 -4.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -8.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -7.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -7.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 10 1 1 0 0 0 12 8 1 0 0 0 0 13 6 2 0 0 0 0 14 9 2 0 0 0 0 15 11 1 0 0 0 0 16 15 1 0 0 0 0 17 23 2 0 0 0 0 18 9 1 0 0 0 0 19 17 1 0 0 0 0 20 3 1 0 0 0 0 21 2 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 16 1 0 0 0 0 25 16 2 0 0 0 0 26 4 2 0 0 0 0 27 5 1 0 0 0 0 28 31 2 0 0 0 0 29 30 1 0 0 0 0 30 27 2 0 0 0 0 31 26 1 0 0 0 0 2 3 1 0 0 0 0 20 29 2 0 0 0 0 28 21 1 0 0 0 0 22 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860915 > ALDRICH > 87084 > - > - > - > - > 16275558 $$$$ 35 38 0 0 1 0 0 0 0 0 1 V2000 1.9314 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 0.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 1.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 1.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 2.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 2.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -3.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -3.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -3.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 -3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -3.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -2.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 -1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -0.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 0.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 3 1 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 5 3 1 6 0 0 34 4 1 0 0 0 5 7 1 0 0 0 2 6 2 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 19 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788647 > ALDRICH > 21622 > - > - > - > - > 16275558 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 4.0042 -4.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6917 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -4.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -5.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4292 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -8.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -6.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -9.4042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 10 1 6 0 0 0 12 8 1 0 0 0 0 13 6 2 0 0 0 0 14 9 2 0 0 0 0 15 11 1 0 0 0 0 16 15 1 0 0 0 0 17 23 2 0 0 0 0 18 9 1 0 0 0 0 19 17 1 0 0 0 0 20 3 1 0 0 0 0 21 2 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 16 1 0 0 0 0 25 16 2 0 0 0 0 26 5 1 0 0 0 0 27 4 1 0 0 0 0 28 26 2 0 0 0 0 29 27 2 0 0 0 0 30 29 1 0 0 0 0 31 28 1 0 0 0 0 2 3 1 0 0 0 0 20 31 2 0 0 0 0 30 21 2 0 0 0 0 22 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861002 > FLUKA > 94492 > - > - > - > - > 16275558 $$$$ 29 32 0 0 0 0 0 0 0 0 1 V2000 2.1198 1.3925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8217 1.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 1.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.3925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 2.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 1.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -1.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 -0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 -0.1771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8792 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -2.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -2.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 2.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 4 28 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 G 28 4 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 M SAL 1 2 28 29 M SBL 1 1 11 M SMT 1 Fmoc M SBV 1 11 0.7400 -0.3300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03003582 > ALDRICH > 43026 > - > - > - > - > 16275558 $$$$ 30 33 0 0 1 0 0 0 0 0 1 V2000 2.1775 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -0.3752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3177 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -0.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 0.4501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 1.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 1.4857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1910 2.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 3.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 2.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 1.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 2.0137 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 1 0 0 0 9 1 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 8 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 G 29 8 ^Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 M SAL 1 2 29 30 M SBL 1 1 14 M SMT 1 ^Fmoc M SBV 1 14 0.6400 -0.7800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04117843 > ALDRICH > 18074 > - > - > - > - > 16275558 $$$$ 48 52 0 0 1 0 0 0 0 0 1 V2000 4.4062 -2.3813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8771 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -3.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -3.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -4.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -1.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -2.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -4.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8354 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 -2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -1.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -3.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8709 -2.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -2.3652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2167 -2.3652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 -1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -4.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 -4.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8001 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2521 -2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 -3.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -2.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3039 -0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0049 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4201 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3576 -1.1518 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9038 -1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0886 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6734 -2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0735 -1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8888 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1897 0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7896 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 0.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0200 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3220 -1.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19 28 1 0 0 0 0 9 20 1 0 0 0 0 15 21 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 20 27 1 0 0 0 0 28 29 1 0 0 0 0 27 29 1 0 0 0 0 4 3 2 0 0 0 0 12 13 1 0 0 0 0 2 30 2 0 0 0 0 4 30 1 0 0 0 0 30 22 1 0 0 0 0 9 31 1 0 0 0 0 1 31 1 0 0 0 0 1 2 1 0 0 0 0 3 6 1 0 0 0 0 2 5 1 0 0 0 0 6 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 47 16 1 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 19 16 1 6 0 0 0 9 17 2 0 0 0 0 15 18 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 G 47 16 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 M SAL 1 2 47 48 M SBL 1 1 24 M SMT 1 Fmoc M SBV 1 24 0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788172 > FLUKA > 03673 > - > - > - > - > 16275558 $$$$ 34 38 0 0 1 0 0 0 0 0 1 V2000 2.4636 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 1.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 1.9369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -2.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -2.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -0.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 1.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 1 6 2 0 0 0 3 7 1 6 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 11 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 7 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 18 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 M SAL 1 2 33 34 M SBL 1 1 19 M SMT 1 Fmoc M SBV 1 19 -4.4160 3.8774 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861036 > ALDRICH > 72829 > - > - > - > - > 16275558 $$$$ 40 41 0 0 1 0 0 0 0 0 1 V2000 0.5395 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4618 1.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 1.8317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -2.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -3.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6003 -2.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6003 -1.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -1.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -0.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 1.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 1.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 2.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 3.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 1.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 2 9 2 0 10 26 1 0 4 10 1 6 8 19 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 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 26 27 2 0 21 26 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 29 34 1 0 28 29 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 35 40 1 0 28 35 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11656033 > ALDRICH > 52136 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 8.0422 -7.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3289 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 -7.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 -6.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 -7.1131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8994 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 -8.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -8.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -8.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -7.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 -6.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 -5.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 -5.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -4.6379 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7736 -5.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -3.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -6.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -8.7633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1647 -9.4754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -9.1745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -8.0513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 G 20 9 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 17 M SDI 1 4 3.8800 -8.4400 4.0900 -8.8000 M SMT 1 CF3 M SBV 1 17 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427965 > ALDRICH > 73999 > - > - > - > - > 16275558 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 5.1250 -4.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 -5.5314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1420 -7.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 -6.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 -4.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -6.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5147 -6.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -4.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 -6.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7329 -7.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4450 -7.7358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0350 -8.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8572 -7.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1571 -8.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -7.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -8.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 1 5 2 0 0 0 0 6 3 1 6 0 0 0 7 9 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 10 15 1 0 0 0 0 G 15 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 -0.8700 0.1700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01320857 > FLUKA > 09784 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.7487 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -7.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 -6.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -7.1817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6058 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -8.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -8.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -8.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -8.8319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 -6.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -5.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -5.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -4.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4800 -5.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -3.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -4.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -6.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 6 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427957 > ALDRICH > 51006 > - > - > - > - > 16275558 $$$$ 29 32 0 0 1 0 0 0 0 0 1 V2000 5.2513 -6.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -5.6781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6777 -6.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3897 -5.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1017 -6.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3897 -4.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 -5.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -6.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -6.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 -7.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -6.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -4.8560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 -3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1709 -3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -4.0533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0319 -4.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2859 -5.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0901 -5.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6402 -4.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 -3.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 -1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 -2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 -4.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 -4.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -4.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -5.2865 0.0000 O 0 0 0 0 0 0 0 0 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 4 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 1 1 0 0 0 0 2 12 1 6 0 0 0 12 28 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 G 28 12 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 M SAL 1 2 28 29 M SBL 1 1 12 M SMT 1 Fmoc M SBV 1 12 0.8200 -0.3900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01311783 > FLUKA > 09795 > - > - > - > - > 16275558 $$$$ 35 38 0 0 1 0 0 0 0 0 1 V2000 1.9239 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 1.3488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 0.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 0.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 1.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 2.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -3.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -2.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 -3.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 -3.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 -3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -2.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -1.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 -0.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 3 1 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 5 3 1 1 0 0 34 4 1 0 0 0 5 7 1 0 0 0 2 6 2 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 19 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788645 > ALDRICH > 17984 > - > - > - > - > 16275558 $$$$ 30 30 0 0 1 0 0 0 0 0 1 V2000 -2.2410 -0.2149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 0.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -0.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 -1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 0.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 9 6 1 6 0 0 3 7 2 0 0 0 5 8 2 0 0 0 9 13 1 0 0 0 3 10 1 0 0 0 5 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 12 14 1 0 0 0 1 15 2 0 0 0 1 16 2 0 0 0 17 1 1 0 0 0 18 17 1 0 0 0 19 18 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 17 2 0 0 0 20 23 1 0 0 0 6 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 2 0 0 0 24 29 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 24 25 26 27 28 29 30 M SBL 1 1 24 M SMT 1 ^Boc M SBV 1 24 -10.4775 4.4119 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427576 > FLUKA > 03674 > - > - > - > - > 16275558 $$$$ 17 16 0 0 1 0 0 0 0 0 1 V2000 6.6830 -6.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -5.0582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -5.9262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3849 -5.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 -5.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -6.2957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0868 -6.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 -5.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -7.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9522 -4.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 -4.5619 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0754 -5.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2531 -3.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 -4.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -4.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 1 0 0 0 8 10 1 0 0 0 0 2 16 1 0 0 0 0 1 3 1 0 0 0 0 3 2 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 11 16 1 0 0 0 0 G 16 2 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 0.7400 -0.5000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076254 > FLUKA > 03654 > - > - > - > - > 16275558 $$$$ 24 26 0 0 1 0 0 0 0 0 1 V2000 5.9801 -6.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -6.2247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6733 -6.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -5.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 -6.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 -5.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3637 -6.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8938 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 -3.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 -3.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -4.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3436 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 -5.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 -5.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6981 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 -2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -2.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -4.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -4.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 -4.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 -5.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 6 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 G 23 4 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 2 23 24 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 0.8300 -0.5700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270346 > ALDRICH > 47935 > - > - > - > - > 16275558 $$$$ 29 31 0 0 1 0 0 0 0 0 1 V2000 4.8388 -6.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 -6.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 -6.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9790 -6.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 -6.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4056 -6.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 -5.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 -5.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -6.6440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5366 -7.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -7.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -5.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 -4.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4838 -3.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 -3.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5936 -4.6506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3447 -4.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5988 -5.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4031 -5.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9532 -5.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6992 -4.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7379 -2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3834 -2.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -5.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1695 -4.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 -5.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 -5.8840 0.0000 O 0 0 0 0 0 0 0 0 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 5 7 2 0 0 0 0 3 8 1 6 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 8 28 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 G 9 1 t-Bu G 28 8 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 9 10 11 12 M SBL 1 1 7 M SMT 1 t-Bu M SBV 1 7 0.7100 0.4200 M SAL 2 15 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 M SAL 2 2 28 29 M SBL 2 1 11 M SMT 2 Fmoc M SBV 2 11 0.8100 -0.3500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862865 > FLUKA > 03696 > - > - > - > - > 16275558 $$$$ 35 37 0 0 1 0 0 0 0 0 1 V2000 7.8501 -6.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5645 -6.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -5.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5645 -5.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -6.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5582 -6.6630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2830 -6.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -6.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 -6.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -6.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 -6.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -7.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 -7.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 -6.8404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5381 -6.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -6.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -8.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -9.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -8.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 -8.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9533 -6.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 -5.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 -4.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 -4.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -6.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -6.2513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6769 -6.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -5.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -5.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -6.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 -6.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 3 27 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 6 34 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 5 3 1 6 0 0 0 6 8 1 0 0 0 0 2 7 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 34 35 2 0 0 0 0 29 34 1 0 0 0 0 G 27 3 Fmoc G 34 6 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 M SAL 1 2 27 28 M SBL 1 1 5 M SMT 1 Fmoc M SBV 1 5 0.7400 -0.4900 M SAL 2 7 29 30 31 32 33 34 35 M SBL 2 1 25 M SMT 2 Boc M SBV 2 25 0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863054 > ALDRICH > 47874 > - > - > - > - > 16275558 $$$$ 26 29 0 0 1 0 0 0 0 0 1 V2000 4.8800 -6.3330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5705 -5.8860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3037 -6.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -5.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7507 -4.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -5.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6876 -5.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 -9.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0418 -8.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3766 -8.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7114 -8.5634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9655 -9.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 -10.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1988 -10.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7929 -8.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8788 -7.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2137 -6.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -7.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 -8.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -7.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -7.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 -7.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 1 25 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 G 25 1 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SAL 1 2 25 26 M SBL 1 1 2 M SMT 1 Fmoc M SBV 1 2 -0.1000 0.9300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863058 > ALDRICH > 47912 > - > - > - > - > 16275558 $$$$ 23 25 0 0 0 0 0 0 0 0 1 V2000 6.4147 -6.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 -6.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 -5.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -6.3804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -6.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0993 -6.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 -4.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 -3.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -4.6874 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3982 -4.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8087 -5.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6282 -5.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -4.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6284 -4.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 -2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -2.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -5.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -4.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 -5.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 4 22 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 G 22 4 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 M SAL 1 2 22 23 M SBL 1 1 4 M SMT 1 Fmoc M SBV 1 4 0.7100 -0.8500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063328 > ALDRICH > 47587 > - > - > - > - > 16275558 $$$$ 30 33 0 0 1 0 0 0 0 0 1 V2000 3.1171 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 -0.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -1.3655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0833 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -0.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -0.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -2.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -1.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -1.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8011 -2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 -2.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -3.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -0.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -0.0700 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 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 5 13 1 6 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 G 29 13 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 M SAL 1 2 29 30 M SBL 1 1 14 M SMT 1 Fmoc M SBV 1 14 0.4100 -0.6100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863055 > ALDRICH > 47878 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 8.0422 -7.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3289 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 -7.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 -6.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 -7.1131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8994 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 -8.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -8.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -8.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -7.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 -6.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 -5.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 -5.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -4.6379 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7736 -5.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -3.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -6.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -8.7633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1647 -9.4754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -9.1745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -8.0513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 G 20 9 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 17 M SDI 1 4 3.8800 -8.4400 4.0900 -8.8000 M SMT 1 CF3 M SBV 1 17 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427927 > ALDRICH > 18709 > - > - > - > - > 16275558 $$$$ 23 24 0 0 1 0 0 0 0 0 1 V2000 -1.4640 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 0.1402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.6528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -0.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 13 15 2 0 11 16 1 1 16 22 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 2 0 17 22 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 Boc M SBV 1 18 -0.5834 0.5834 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862938 > ALDRICH > 14981 > - > - > - > - > 16275558 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008200 > ALDRICH > 146064 > FLUKA > 05160 > - > - > 16275558 $$$$ 18 17 0 0 1 0 0 0 0 0 1 V2000 1.6250 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -0.0708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0542 -0.8958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3417 -1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -0.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3333 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -2.1292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2167 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 2 11 1 6 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 10 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > F______15056 > FLUKA > 15056 > - > - > - > - > 16275558 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -0.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 8 1 0 1 4 2 0 1 5 1 0 2 6 2 0 1 7 1 0 7 8 1 0 2 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 12 14 1 0 13 15 2 0 15 16 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037292 > FLUKA > 95855 > - > - > - > - > 16275558 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.6792 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1250 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1292 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863281 > ALDRICH > 21625 > - > - > - > - > 16275558 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 5.2498 -6.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -5.8819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6763 -6.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 -5.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 -6.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 -5.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -5.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -6.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -7.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -7.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 -7.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -5.0597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 -5.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8283 -4.6487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2394 -3.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -5.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 -4.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -4.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -3.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 1 1 0 0 0 0 2 12 1 6 0 0 0 12 18 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 13 18 1 0 0 0 0 G 18 12 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01320859 > FLUKA > 09794 > - > - > - > - > 16275558 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1385 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 7 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00181164 > SIGMA > 59891 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 6.5464 -5.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -4.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -5.5335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2369 -5.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -6.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2369 -4.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -5.9805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4722 -7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 -5.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -6.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 -5.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -6.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -5.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -6.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 -4.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -4.3131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1094 -3.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -5.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -3.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 -4.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 -3.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 14 16 2 0 0 0 0 2 22 1 0 0 0 0 1 3 1 0 0 0 0 3 2 1 6 0 0 0 1 4 1 0 0 0 0 7 5 1 6 0 0 0 4 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 2 0 0 0 0 17 22 1 0 0 0 0 G 22 2 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 5 M SMT 1 Boc M SBV 1 5 0.7300 -0.4400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862935 > ALDRICH > 14976 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 7.3915 -6.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6782 -7.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1078 -7.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 -5.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -6.7532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2487 -7.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -7.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -7.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -7.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -6.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -5.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -5.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -4.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -4.2779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1229 -4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -5.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -9.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -9.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 3 0 0 0 0 G 20 8 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 19 M SDI 1 4 4.3200 -8.9500 4.7300 -8.9500 M SMT 1 CN M SBV 1 19 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427929 > FLUKA > 56998 > - > - > - > - > 16275558 $$$$ 17 16 0 0 1 0 0 0 0 0 1 V2000 0.3667 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2167 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -0.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 12 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 4 8 1 6 0 0 0 9 2 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 14 11 2 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 17 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863076 > ALDRICH > 53575 > - > - > - > - > 16275558 $$$$ 28 28 0 0 1 0 0 0 0 0 1 V2000 9.5065 -6.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8160 -5.0891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8160 -5.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1969 -5.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1969 -5.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 -6.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9302 -6.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -5.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -6.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 -5.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -6.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -5.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -6.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -5.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 -5.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -6.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -5.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -6.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -7.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -7.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -7.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3705 -5.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 -4.6421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0695 -3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 -4.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0825 -4.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0825 -3.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 2 27 1 0 0 0 0 1 3 1 0 0 0 0 3 2 1 6 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 22 27 1 0 0 0 0 G 27 2 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 22 23 24 25 26 27 28 M SBL 1 1 10 M SMT 1 Boc M SBV 1 10 0.7400 -0.4400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862937 > ALDRICH > 14978 > - > - > - > - > 16275558 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.4944 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02090626 > ALDRICH > 28217 > - > - > - > - > 16275558 $$$$ 25 25 0 0 1 0 0 0 0 0 1 V2000 8.0755 -6.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3850 -5.0848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3850 -5.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7660 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7660 -5.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 -6.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 -6.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 -5.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -6.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -5.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -7.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -7.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -7.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -7.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 -5.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 -4.6378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6385 -3.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -4.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 -4.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 -3.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 2 24 1 0 0 0 0 1 3 1 0 0 0 0 3 2 1 6 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 19 24 1 0 0 0 0 G 24 2 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 19 20 21 22 23 24 25 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 0.7300 -0.4500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862936 > ALDRICH > 14977 > - > - > - > - > 16275558 $$$$ 17 16 0 0 1 0 0 0 0 0 1 V2000 5.0521 -6.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -5.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -5.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -6.2301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8597 -6.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5645 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -6.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1578 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -6.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -5.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0092 -4.9987 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4203 -5.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -4.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -4.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -5.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 5 3 1 6 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 3 16 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 11 16 1 0 0 0 0 G 16 3 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863075 > ALDRICH > 53458 > - > - > - > - > 16275558 $$$$ 33 37 0 0 1 0 0 0 0 0 1 V2000 5.5317 -6.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -7.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 -6.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -6.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -5.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 -4.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6488 -4.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 -4.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -7.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -5.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6488 -4.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -5.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -6.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -8.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -7.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -7.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8318 -2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4207 -2.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 -2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -3.2737 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2817 -3.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 -4.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3400 -4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8902 -3.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -3.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6748 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1246 -0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3204 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0663 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 -3.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -3.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 -3.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 -4.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 2 9 1 0 0 0 0 14 16 2 0 0 0 0 8 32 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 6 0 0 0 5 7 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 9 14 1 0 0 0 0 13 15 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 G 32 8 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 M SAL 1 2 32 33 M SBL 1 1 4 M SMT 1 Fmoc M SBV 1 4 0.8700 -0.4700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863056 > ALDRICH > 47901 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 0.0001 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -0.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 0.3941 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 0.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 1.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 2 14 1 1 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 15 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -6.7155 7.7668 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076276 > ALDRICH > 73086 > - > - > - > - > 16275558 $$$$ 32 34 0 0 1 0 0 0 0 0 1 V2000 2.8380 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 0.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -0.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -0.5821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8042 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 0.0651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 -0.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -0.7956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2256 -1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -0.8916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2533 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 -2.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 -0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 0.8144 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 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 31 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 5 8 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 G 31 8 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 2 31 32 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 0.5800 -0.3100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863053 > ALDRICH > 47837 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 7.5648 -8.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -7.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 -8.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2856 -8.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 -6.9938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1052 -7.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -8.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -7.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -7.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8143 -6.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -5.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2427 -6.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2515 -6.9853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0752 -6.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4252 -6.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 -7.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5140 -4.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -9.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -9.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -8.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -8.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 1 2 1 0 0 0 0 20 21 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 22 23 1 0 0 0 0 G 20 8 OCH3 G 22 9 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 20 21 M SBL 1 1 17 M SDI 1 4 5.1800 -9.2000 5.5900 -9.2000 M SMT 1 OCH3 M SBV 1 17 0.0000 0.8300 M SAL 2 2 22 23 M SBL 2 1 18 M SDI 2 4 4.0800 -8.3500 4.2900 -8.7000 M SMT 2 OCH3 M SBV 2 18 0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427907 > FLUKA > 04542 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 3.8314 -10.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -9.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -11.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -11.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -9.4897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3719 -9.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 -10.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -11.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -10.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -9.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -9.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -8.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 -8.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -8.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -9.4811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3419 -9.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -9.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 -10.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -7.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -11.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -12.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -11.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -10.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 1 2 1 0 0 0 0 20 21 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 22 23 1 0 0 0 0 G 20 8 OCH3 G 22 9 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 20 21 M SBL 1 1 17 M SDI 1 4 1.4500 -11.7000 1.8600 -11.7000 M SMT 1 OCH3 M SBV 1 17 0.0000 0.8200 M SAL 2 2 22 23 M SBL 2 1 18 M SDI 2 4 0.3500 -10.8400 0.5600 -11.1900 M SMT 2 OCH3 M SBV 2 18 0.7200 0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427945 > FLUKA > 08009 > - > - > - > - > 16275558 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 7.3920 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -6.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -7.1817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2492 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -8.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -8.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -4.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1234 -5.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -3.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -4.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -6.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427948 > ALDRICH > 72722 > - > - > - > - > 16275558 $$$$ 33 35 0 0 1 0 0 0 0 0 1 V2000 -3.9923 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 0.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 2.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 1.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 1.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 -0.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 -0.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -0.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 0.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -0.2600 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 1 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 13 15 2 0 11 16 1 1 7 22 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 2 0 17 22 1 0 16 32 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 17 18 19 20 21 22 23 M SBL 1 1 18 M SMT 1 Boc M SBV 1 18 -0.2544 0.7819 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 10 24 25 26 27 28 29 30 31 32 33 M SBL 2 1 25 M SMT 2 Cbz M SBV 2 25 -0.5834 0.5834 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06201014 > ALDRICH > 76024 > - > - > - > - > 16275558 $$$$ 28 28 0 0 1 0 0 0 0 0 1 V2000 0.5541 -8.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -7.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -8.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -7.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -8.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -7.8566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8342 -8.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 -7.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 -8.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 -7.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -7.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -6.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -5.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -7.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -7.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -8.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -7.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -6.6189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5861 -6.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -5.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 -7.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -4.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -3.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -2.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -3.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -4.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 16 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 16 28 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05865264 > ALDRICH > 89848 > - > - > - > - > 16275558 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 1.7799 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 2 5 2 0 4 6 1 0 4 7 1 6 7 16 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 7 M SMT 1 ^Cbz M SBV 1 7 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08277048 > ALDRICH > 61669 > - > - > - > - > 16275558 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.3498 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 4 6 2 0 2 7 1 0 7 16 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 7 M SMT 1 ^Cbz M SBV 1 7 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02094550 > ALDRICH > 39599 > - > - > - > - > 16275558 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.4087 0.4464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -0.2141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 2 1 0 0 0 8 9 1 0 0 0 3 10 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 1 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10565632 > ALDRICH > 68602 > - > - > - > - > 16275558 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 4.7586 -14.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -15.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -15.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -16.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -16.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -16.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -15.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -15.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -15.8551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -14.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -14.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -14.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 -15.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 -15.5572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1645 -16.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 -15.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3833 -15.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 -15.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 -15.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 13 18 1 0 0 0 0 G 18 9 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 4 M SMT 1 Boc M SBV 1 4 -0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06656428 > ALDRICH > 670758 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 7.5731 -8.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5598 -7.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 -8.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2939 -8.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 -7.2192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1135 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -8.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -8.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -8.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -6.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5302 -5.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 -6.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2598 -7.2106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0836 -7.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 -7.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2645 -8.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5223 -5.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -8.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 -8.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 1 0 0 0 0 G 20 9 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 19 M SDI 1 4 4.0900 -8.5700 4.3000 -8.9200 M SMT 1 OCH3 M SBV 1 19 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427938 > ALDRICH > 56999 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 6.8658 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1525 -4.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5821 -4.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8658 -3.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -4.1580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7230 -4.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -4.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -3.3330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -2.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 -1.6828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5972 -2.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 -3.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 -6.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8290 -6.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 -7.4555 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -6.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 G 20 8 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 17 M SDI 1 4 3.8000 -6.3500 4.2000 -6.3500 M SMT 1 CF3 M SBV 1 17 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427964 > ALDRICH > 18328 > - > - > - > - > 16275558 $$$$ 30 33 0 0 1 0 0 0 0 0 1 V2000 6.7990 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 -6.0926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2259 -6.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9392 -6.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6525 -6.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9392 -5.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 -5.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -4.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -4.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -5.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 -4.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -7.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -7.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -8.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -8.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 -8.5649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 -7.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -5.2673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8999 -4.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -5.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -6.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -6.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -4.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -4.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -5.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -7.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -7.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 -7.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -6.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 22 30 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860959 > ALDRICH > 73309 > - > - > - > - > 16275558 $$$$ 34 37 0 0 1 0 0 0 0 0 1 V2000 8.4988 -5.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 -6.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -5.6557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3201 -6.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3201 -6.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2271 -6.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4747 -4.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -4.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -4.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -4.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -3.7922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 -4.8318 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3759 -4.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 -5.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -5.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 -5.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -6.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -7.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -6.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -3.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -3.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -4.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -5.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -7.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -8.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3201 -8.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -8.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -7.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 -6.9131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0965 -5.7376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9503 -6.2348 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4532 -8.0928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 15 25 2 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 G 31 30 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 31 32 33 34 M SBL 1 1 28 M SMT 1 CF3 M SBV 1 28 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861065 > FLUKA > 73801 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 7.3915 -6.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6782 -7.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1078 -7.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 -5.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -6.7532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2487 -7.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -7.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -7.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -7.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -6.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -5.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -5.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -4.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -4.2779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1229 -4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -5.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -9.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -9.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 3 0 0 0 0 G 20 8 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 19 M SDI 1 4 4.3100 -8.8200 4.7200 -8.8300 M SMT 1 CN M SBV 1 19 0.0100 0.6500 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427967 > ALDRICH > 89178 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 7.5731 -8.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5598 -7.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 -8.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2939 -8.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 -7.2359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1135 -7.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -8.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -8.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -8.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -7.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -7.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -6.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5302 -5.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 -6.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2598 -7.2272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0836 -7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 -7.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2645 -8.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5223 -5.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -9.7277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2250 -9.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -9.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -10.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 8 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 1 0 0 0 0 1 3 1 0 0 0 0 20 22 1 0 0 0 0 1 4 2 0 0 0 0 20 23 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427926 > ALDRICH > 69418 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 7.3920 -7.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -6.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -7.1131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2492 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -8.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -8.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -7.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -4.6379 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1234 -5.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -3.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -4.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -6.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 -8.7633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5501 -9.4754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.3522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 -8.0513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 6 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 7 20 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 G 20 7 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 20 21 22 23 M SBL 1 1 17 M SDI 1 4 5.6100 -8.8000 5.8200 -8.4400 M SMT 1 CF3 M SBV 1 17 -0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427963 > ALDRICH > 14670 > - > - > - > - > 16275558 $$$$ 23 23 0 0 1 0 0 0 0 0 1 V2000 6.7045 -8.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6954 -7.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4253 -8.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -7.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2492 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -8.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -8.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -7.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -6.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 -5.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 -6.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 -7.0754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2192 -7.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5692 -7.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -7.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -5.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -8.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -6.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3583 -6.2708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -6.2708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -5.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 1 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 1 19 1 0 0 0 0 1 2 1 0 0 0 0 10 20 1 0 0 0 0 1 3 2 0 0 0 0 20 21 1 0 0 0 0 2 4 1 0 0 0 0 20 22 1 0 0 0 0 4 5 1 0 0 0 0 20 23 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427925 > ALDRICH > 55685 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.8695 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1562 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 -7.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8695 -6.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -7.1817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7266 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -8.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -8.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -8.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -8.8319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -6.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -5.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -5.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -4.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6008 -5.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4258 -3.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -4.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -6.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 6 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427960 > ALDRICH > 61902 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.8737 -9.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 -9.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5899 -9.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8737 -8.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 -9.3192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7308 -9.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -10.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 -10.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -10.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -9.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 -9.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -10.9694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 -8.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -8.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -7.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 -6.8439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6050 -7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -6.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 -8.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 1 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03419292 > ALDRICH > 93123 > - > - > - > - > 16275558 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 5.9653 -9.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -8.8804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3919 -9.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 -8.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -9.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 -8.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -10.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -10.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -10.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -8.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -7.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -6.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -8.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -6.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -6.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -10.1150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8251 -9.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -9.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 -10.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 -6.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 -6.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 -7.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 -8.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -7.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06201022 > ALDRICH > 94064 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 7.8695 -7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1562 -7.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 -7.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8695 -6.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -7.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7266 -7.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -8.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -8.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -8.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -7.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -8.8152 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -6.3400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -5.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -5.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -4.6897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6008 -5.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4258 -3.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -4.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -6.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 1 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427922 > ALDRICH > 19343 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 7.3920 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6787 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -7.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 -6.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -7.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2492 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -8.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -8.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -8.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -7.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -5.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -4.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1234 -5.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -3.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -4.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -6.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -8.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -8.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 1 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 9 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427930 > ALDRICH > 44376 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 3.9487 -4.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -5.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -3.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 -4.7275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8058 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -5.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -6.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -5.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -4.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 -6.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 -3.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -2.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -2.2522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6800 -2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -1.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -3.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 1 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427919 > FLUKA > 05102 > - > - > - > - > 16275558 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 0.4914 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -11.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -11.1621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3449 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -11.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -11.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -10.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -11.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 -12.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -12.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -12.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -10.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -9.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -9.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -10.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -8.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -7.8616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8724 -7.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -6.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -6.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 -7.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 -5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -6.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 -6.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -7.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -7.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -6.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -6.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -5.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 4 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 21 31 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860931 > ALDRICH > 92282 > - > - > - > - > 16275558 $$$$ 22 22 0 0 1 0 0 0 0 0 1 V2000 3.7053 -7.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -8.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 -7.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -7.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -6.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -7.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -4.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -5.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5500 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -6.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -4.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -5.5367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9516 -5.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -5.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -4.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -3.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 13 10 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 6 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 5 11 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 16 21 1 0 0 0 0 G 21 7 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 10 M SMT 1 Boc M SBV 1 10 0.7000 -0.3500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01861073 > ALDRICH > 91919 > - > - > - > - > 16275558 $$$$ 22 22 0 0 1 0 0 0 0 0 1 V2000 5.4580 -5.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -6.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 -6.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -6.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1681 -6.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 -6.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 -6.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -5.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -5.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -4.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -5.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -6.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -6.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -4.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -4.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -4.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -5.5349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0873 -5.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 -5.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -6.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -4.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -3.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 14 1 0 0 0 0 1 21 1 0 0 0 0 14 15 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 1 1 1 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 2 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 16 21 1 0 0 0 0 G 21 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 0.6900 -0.6500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860981 > ALDRICH > 90368 > - > - > - > - > 16275558 $$$$ 24 25 0 0 1 0 0 0 0 0 1 V2000 7.0736 -5.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -6.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 -6.4801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7904 -6.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 -6.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5049 -5.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -6.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 -5.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -6.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 -7.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -5.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -6.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -7.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -5.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -5.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3271 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -5.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 23 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 2 0 0 0 0 3 1 1 6 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 18 23 1 0 0 0 0 G 23 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 18 19 20 21 22 23 24 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 0.7400 -0.4500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076284 > FLUKA > 88927 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 5.0445 -9.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 -10.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -10.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 -8.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -9.6609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9016 -10.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -10.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -11.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -10.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -10.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -9.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 -11.3111 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -8.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -8.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -7.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -7.1856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7758 -7.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -6.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -6.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -8.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 5 13 1 6 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01320860 > ALDRICH > 74037 > - > - > - > - > 16275558 $$$$ 8 6 0 0 1 0 0 0 0 0 1 V2000 0.0923 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -0.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 0.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 -0.5589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 5 6 1 6 0 0 5 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862873 > FLUKA > 03766 > - > - > - > - > 16275558 $$$$ 25 25 0 0 1 0 0 0 0 0 1 V2000 1.6380 -1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -1.2635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -1.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -0.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 1.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -1.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 -0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -2.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 -1.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -2.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 3 1 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 5 3 1 6 0 0 24 4 1 0 0 0 5 7 1 0 0 0 2 6 2 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 19 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03788646 > ALDRICH > 17974 > - > - > - > - > 16275558 $$$$ 22 22 0 0 1 0 0 0 0 0 1 V2000 5.3225 -6.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -6.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -6.3035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4626 -6.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 -6.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8893 -6.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 -5.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -5.4783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 -6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 -5.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -5.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -7.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 -7.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 -6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -5.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -5.0658 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0228 -4.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -5.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -4.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -5.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -4.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 6 0 0 0 1 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 8 21 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 2 0 0 0 0 16 21 1 0 0 0 0 G 15 1 C6H5CH2 G 21 8 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 4 M SMT 1 C6H5CH2 M SBV 1 4 0.7700 0.3100 M SAL 2 7 16 17 18 19 20 21 22 M SBL 2 1 12 M SMT 2 Boc M SBV 2 12 0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862866 > FLUKA > 03697 > - > - > - > - > 16275558 $$$$ 15 14 0 0 1 0 0 0 0 0 1 V2000 -1.1047 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 -0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -0.4097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -0.4041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 9 14 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862869 > FLUKA > 03758 > - > - > - > - > 16275558 $$$$ 12 10 0 0 1 0 0 0 0 0 1 V2000 1.0898 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 0.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 -0.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 -0.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -0.3184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 5 6 1 6 0 0 5 7 1 0 0 0 8 9 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862872 > FLUKA > 03765 > - > - > - > - > 16275558 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.6625 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -1.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3750 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -1.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0875 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00800505 > ALDRICH > 17988 > - > - > - > - > 16275558 $$$$ 35 38 0 0 1 0 0 0 0 0 1 V2000 5.9161 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3430 -6.6196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0563 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7696 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4829 -7.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7696 -5.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3430 -5.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9161 -5.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 -5.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -5.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 -7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -5.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -5.7944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4653 -6.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 -6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -5.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 -4.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -5.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -5.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -4.7588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9296 -4.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -3.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -4.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 -6.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -6.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -6.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -4.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -5.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 -5.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 -4.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 6 0 0 0 9 1 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 8 34 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 G 15 14 t-Bu G 34 8 Fmoc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 15 16 17 18 M SBL 1 1 14 M SMT 1 t-Bu M SBV 1 14 0.7100 0.4200 M SAL 2 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 M SAL 2 2 34 35 M SBL 2 1 15 M SMT 2 Fmoc M SBV 2 15 0.6400 -0.7800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862862 > FLUKA > 03692 > - > - > - > - > 16275558 $$$$ 9 7 0 0 1 0 0 0 0 0 1 V2000 -2.7772 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -0.4440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 3 8 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862864 > FLUKA > 03694 > - > - > - > - > 16275558 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 6.3971 -6.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 -6.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8239 -6.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5372 -6.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2506 -6.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9639 -6.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2506 -5.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8239 -5.7317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -5.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 -5.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -5.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -6.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 -6.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 -5.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -5.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -5.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -5.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -5.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -6.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -6.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 -5.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -5.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -5.0790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0708 -4.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 -5.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -4.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 -5.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 -4.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 11 14 1 0 0 0 0 14 21 1 0 0 0 0 8 27 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 6 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 22 27 1 0 0 0 0 G 21 14 C6H5CH2 G 27 8 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 5 M SMT 1 C6H5CH2 M SBV 1 5 0.5700 0.5600 M SAL 2 7 22 23 24 25 26 27 28 M SBL 2 1 6 M SMT 2 Boc M SBV 2 6 0.7400 -0.6500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862863 > FLUKA > 03693 > - > - > - > - > 16275558 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0694 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 0.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 0.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 0.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 5 3 1 1 0 0 2 4 1 0 0 0 5 7 1 0 0 0 2 6 2 0 0 0 7 8 1 0 0 0 9 7 1 0 0 0 3 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 2 0 0 0 10 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 9 M SMT 1 ^Boc M SBV 1 9 -4.8121 3.3032 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076234 > ALDRICH > 80674 > - > - > - > - > 16275558 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.6347 -4.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 -7.3994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 -5.7354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3532 -6.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -4.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3532 -6.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3491 -4.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 -6.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 -6.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 -7.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0816 -7.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 -6.9849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7806 -6.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 -7.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -6.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7936 -6.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7936 -6.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 1 5 2 0 0 0 0 6 2 1 1 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 2 16 1 0 0 0 0 3 1 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 11 16 1 0 0 0 0 G 16 2 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 10 M SMT 1 Boc M SBV 1 10 -0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03453252 > ALDRICH > 80393 > - > - > - > - > 16275558 $$$$ 26 28 0 0 1 0 0 0 0 0 1 V2000 6.4592 -6.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -5.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -6.4182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1611 -6.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -5.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -6.8336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8630 -6.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -7.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -6.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -7.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 -8.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -8.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -7.2029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1648 -7.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -6.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -6.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -7.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -7.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -9.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -9.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 -9.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -8.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -6.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 -5.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -5.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -4.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 2 25 1 0 0 0 0 1 3 1 0 0 0 0 3 2 1 1 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 G 25 2 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SAL 1 2 25 26 M SBL 1 1 4 M SMT 1 Fmoc M SBV 1 4 0.7400 -0.3300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00062957 > FLUKA > 73278 > - > - > - > - > 16275558 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.7070 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 0.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -0.2048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 ^SCH3 M SBV 1 8 -7.2237 2.8660 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06205952 > ALDRICH > 90205 > - > - > - > - > 16275558 $$$$ 27 29 0 0 1 0 0 0 0 0 1 V2000 6.3409 -6.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -5.6727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0341 -5.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -4.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -6.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 -6.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -6.9046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2037 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3297 -3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9186 -3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1143 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 -4.0230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7795 -4.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0336 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8378 -5.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1339 -3.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1726 -2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6225 -1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 -2.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3163 -4.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -4.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 -4.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 -5.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 4 26 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 6 0 0 0 1 3 1 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 8 5 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 G 26 4 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 2 M SMT 1 Fmoc M SBV 1 2 0.7600 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863059 > ALDRICH > 47946 > - > - > - > - > 16275558 $$$$ 12 10 0 0 1 0 0 0 0 0 1 V2000 -0.3018 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -0.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 0.3738 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 2 1 6 1 4 1 0 4 5 2 0 3 6 1 0 4 7 1 0 6 8 1 0 8 9 1 0 6 10 1 1 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862849 > FLUKA > 03669 > - > - > - > - > 16275558 $$$$ 27 29 0 0 1 0 0 0 0 0 1 V2000 7.0286 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -5.5713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 -6.4393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7305 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7305 -5.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 -6.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4324 -6.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -6.7687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -6.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -7.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 -8.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -7.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -7.1404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7371 -6.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -6.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -7.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -9.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -9.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2065 -9.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -8.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -6.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 -5.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -4.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 2 26 1 0 0 0 0 1 3 1 0 0 0 0 3 2 1 6 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 G 26 2 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 2 M SMT 1 Fmoc M SBV 1 2 0.7300 -0.3400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862844 > FLUKA > 03658 > - > - > - > - > 16275558 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -3.2457 -0.5399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -0.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 0.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -0.6948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -0.2823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 2 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012909 > ALDRICH > 306142 > FLUKA > 05182 > - > - > 16275558 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -1.8215 0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 0.7894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -0.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 0.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 -0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 • HCl M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 6 M SMT 2 OCH3 M SBV 2 6 -3.9668 1.7873 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039060 > FLUKA > 05210 > SIGMA > A9515 > - > - > 16275558 $$$$ 19 19 0 0 1 0 0 0 0 0 1 V2000 1.5028 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 -1.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 -0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -0.2254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5812 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 -0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -0.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 0.3726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 0.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 0.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 0.6726 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8053 1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 1.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 7 11 1 1 0 0 0 11 18 1 0 0 0 0 9 12 2 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 13 18 1 0 0 0 0 G 18 11 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 6 M SDI 1 4 2.7800 0.7100 2.6300 0.4500 M SMT 1 Boc M SBV 1 6 0.5100 -0.3000 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01860892 > FLUKA > 09793 > - > - > - > - > 16275558 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.6905 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 -0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 0.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 -0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 1 3 1 0 4 9 1 0 1 5 2 0 2 6 2 0 1 7 1 0 3 8 1 0 7 9 1 0 2 10 1 0 8 11 1 0 8 12 1 0 8 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037291 > ALDRICH > 15382 > - > - > - > - > 16275558 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 4.8206 -6.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 -6.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2474 -6.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9607 -6.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 -6.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9607 -5.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 -5.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -5.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -5.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8075 -4.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -5.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 -4.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -4.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 6 0 0 0 7 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 8 13 1 0 0 0 0 G 13 7 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 2 M SMT 1 Boc M SBV 1 2 0.7200 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00270345 > ALDRICH > 14974 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 1.9177 0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 -0.5674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9925 0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.8663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5103 -1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 -0.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 0.4220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8074 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 20 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 2 0 0 0 0 15 20 1 0 0 0 0 G 20 9 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 9 M SMT 1 Boc M SBV 1 9 -0.5400 -0.3900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057841 > ALDRICH > 15059 > - > - > - > - > 16275558 $$$$ 21 21 0 0 1 0 0 0 0 0 1 V2000 -2.4994 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 0.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 1.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 10 12 2 0 9 13 1 6 8 14 1 1 14 20 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 15 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 0.3984 -0.6901 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00214254 > ALDRICH > 15058 > - > - > - > - > 16275558 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 -1.7874 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -1.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 0.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 1.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.6209 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4994 1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 0.2098 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 9 13 1 1 0 0 8 14 1 1 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 15 20 1 0 0 0 2 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 15 16 17 18 19 20 21 M SBL 1 1 15 M SMT 1 ^Boc M SBV 1 15 -6.2839 6.8726 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 22 23 24 M SBL 2 1 22 M SMT 2 ^NO2 M SBV 2 22 -6.5974 6.5935 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00058524 > FLUKA > 15057 > - > - > - > - > 16275558 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -0.6317 0.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 1.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 0.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -0.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 -0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -0.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 1 3 4 1 0 4 5 2 0 1 6 1 0 4 7 1 0 2 8 1 0 6 9 1 0 8 9 1 0 1 15 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 10 M SMT 1 Boc M SBV 1 10 0.0000 0.8136 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862939 > ALDRICH > 14982 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 -0.3622 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 7 1 6 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 8 13 1 0 0 0 7 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 14 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 1 7 M SMT 1 ^Ph M SBV 1 7 -4.0562 3.7369 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 14 15 16 17 18 19 20 M SBL 2 1 14 M SMT 2 ^Boc M SBV 2 14 -4.8234 3.9417 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076271 > ALDRICH > 14979 > - > - > - > - > 16275558 $$$$ 17 16 0 0 1 0 0 0 0 0 1 V2000 -0.3622 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 7 1 6 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 2 0 0 0 8 13 1 0 0 0 1 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 8 9 10 11 12 13 14 M SBL 1 1 7 M SMT 1 ^Boc M SBV 1 7 -4.8234 3.6889 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 15 16 17 M SBL 2 1 14 M SMT 2 i-P^r M SBV 2 14 -4.8259 3.6903 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02101665 > ALDRICH > 14975 > - > - > - > - > 16275558 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 0.7284 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 0.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -0.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 0.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 -0.5360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 5 6 1 6 0 0 5 7 1 0 0 0 8 9 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862871 > FLUKA > 03764 > - > - > - > - > 16275558 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 1.0694 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 0.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 0.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 0.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 5 3 1 6 0 0 2 4 1 0 0 0 5 7 1 0 0 0 2 6 2 0 0 0 7 8 1 0 0 0 9 7 1 0 0 0 3 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 2 0 0 0 10 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 9 M SMT 1 ^Boc M SBV 1 9 -4.8121 3.3032 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076232 > FLUKA > 03678 > - > - > - > - > 16275558 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 6.3250 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -6.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -4.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -5.9292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7042 -5.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -7.2292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -7.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 1 0 0 0 6 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863750 > FLUKA > 03768 > - > - > - > - > 16275558 $$$$ 17 16 0 0 1 0 0 0 0 0 1 V2000 -1.0767 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -0.8214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 3 8 1 6 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 14 15 2 0 0 0 9 14 1 0 0 0 1 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 9 10 11 12 13 14 15 M SBL 1 1 8 M SMT 1 ^Boc M SBV 1 8 -4.8234 3.6889 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 16 17 M SBL 2 1 15 M SMT 2 ^SCH3 M SBV 2 15 -4.8234 3.2778 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862845 > FLUKA > 03661 > - > - > - > - > 16275558 $$$$ 13 11 0 0 1 0 0 0 0 0 1 V2000 0.3121 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 1.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -0.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -1.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 0.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 -0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 0.3094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 2 1 6 1 4 1 0 4 5 2 0 3 6 1 0 4 7 1 0 6 8 1 0 8 10 1 0 9 10 2 0 10 11 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862846 > FLUKA > 03663 > - > - > - > - > 16275558 $$$$ 28 30 0 0 1 0 0 0 0 0 1 V2000 7.0331 -6.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 -5.0102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 -5.8782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7350 -5.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7350 -5.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -6.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4369 -6.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 -5.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -6.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 -5.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -7.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0521 -3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6409 -3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8367 -3.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7507 -4.1783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5019 -4.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7560 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5602 -5.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1104 -4.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -4.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 -2.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3449 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5406 -1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 -2.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -4.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3266 -4.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -4.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -5.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 2 27 1 0 0 0 0 1 3 1 0 0 0 0 3 2 1 6 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 G 27 2 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 M SAL 1 2 27 28 M SBL 1 1 5 M SMT 1 Fmoc M SBV 1 5 0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862847 > FLUKA > 03666 > - > - > - > - > 16275558 $$$$ 18 17 0 0 1 0 0 0 0 0 1 V2000 7.0324 -6.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -5.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2905 -6.1024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7343 -6.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7343 -5.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -6.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4362 -6.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 -6.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -6.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -5.9793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 -7.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -5.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -4.7904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6243 -4.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -5.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -4.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -3.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 2 17 1 0 0 0 0 1 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 12 17 1 0 0 0 0 G 17 2 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 12 13 14 15 16 17 18 M SBL 1 1 10 M SMT 1 Boc M SBV 1 10 0.6900 -0.4500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862848 > FLUKA > 03667 > - > - > - > - > 16275558 $$$$ 27 29 0 0 1 0 0 0 0 0 1 V2000 5.9792 -4.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -5.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3833 -4.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -6.2208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0833 -6.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -7.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 -3.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5993 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 -3.8616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4603 -4.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7144 -4.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5186 -5.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0688 -4.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8147 -3.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8534 -2.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 -1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 -1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9971 -4.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -3.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 -4.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 -5.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 9 1 1 0 0 0 10 8 1 0 0 0 0 26 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 4 1 1 6 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 G 26 1 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 3 M SMT 1 Fmoc M SBV 1 3 0.4000 -0.7000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862850 > FLUKA > 03671 > - > - > - > - > 16275558 $$$$ 27 29 0 0 1 0 0 0 0 0 1 V2000 0.1486 -3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 -3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -1.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -2.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -1.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 -2.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -2.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -3.0340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -0.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -0.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 3 1 0 3 4 1 6 2 5 1 0 5 6 2 0 5 7 1 0 1 8 1 0 8 9 1 0 8 10 2 0 4 26 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 11 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 12 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 13 23 1 0 14 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 10 M SMT 1 Fmoc M SBV 1 10 0.0000 -0.8250 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862841 > FLUKA > 03652 > - > - > - > - > 16275558 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 7.5622 -6.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 -6.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 -5.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -7.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -6.0628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8083 -5.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -6.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -6.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -4.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -4.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 -4.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -5.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1436 -6.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8581 -6.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 -6.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2822 -6.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 -7.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -5.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -4.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 -3.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 6 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 12 19 1 0 0 0 0 10 21 1 0 0 0 0 1 2 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 21 22 1 0 0 0 0 G 19 12 OCH3 G 21 10 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 19 20 M SBL 1 1 16 M SDI 1 4 2.8000 -5.0200 2.8800 -5.4200 M SMT 1 OCH3 M SBV 1 16 0.8700 0.1800 M SAL 2 2 21 22 M SBL 2 1 17 M SDI 2 4 4.6900 -3.5900 4.2800 -3.5500 M SMT 2 OCH3 M SBV 2 17 -0.0800 -0.8000 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03095467 > FLUKA > 76052 > - > - > - > - > 16275558 $$$$ 12 10 0 0 1 0 0 0 0 0 1 V2000 -1.8540 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 0.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -0.6174 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -0.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 0.2951 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 5 7 2 0 3 8 1 6 1 9 1 0 9 10 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 ^SCH3 M SBV 1 8 0.7145 0.4125 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SMT 2 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862854 > FLUKA > 03681 > - > - > - > - > 16275558 $$$$ 24 25 0 0 1 0 0 0 0 0 1 V2000 -1.8201 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 0.1402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 0.6528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -0.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 14 2 0 11 15 1 1 15 21 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 2 0 16 21 1 0 13 23 1 0 23 24 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 16 17 18 19 20 21 22 M SBL 1 1 17 M SMT 1 Boc M SBV 1 17 -0.5834 0.5834 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 24 M SMT 2 OCH3 M SBV 2 24 -0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862965 > ALDRICH > 17008 > - > - > - > - > 16275558 $$$$ 26 28 0 0 1 0 0 0 0 0 1 V2000 -0.8026 -1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -0.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -1.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 -1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 -1.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 0.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 2.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -1.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 5 3 1 6 0 0 2 4 2 0 0 0 5 7 1 0 0 0 2 6 1 0 0 0 7 8 1 0 0 0 9 7 1 0 0 0 3 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 10 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 10 18 1 0 0 0 11 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 M SAL 1 2 25 26 M SBL 1 1 9 M SMT 1 ^Fmoc M SBV 1 9 -14.8663 8.2568 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862853 > FLUKA > 03676 > - > - > - > - > 16275558 $$$$ 17 16 0 0 1 0 0 0 0 0 1 V2000 -2.1434 -1.4269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 0.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 1.2711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 6 9 2 0 0 0 4 10 1 6 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 2 0 0 0 11 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 10 M SMT 1 Boc M SBV 1 10 -5.4520 2.4650 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862840 > FLUKA > 03651 > - > - > - > - > 16275558 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 -2.2525 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -0.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 0.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 0.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 10 13 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 16 18 2 0 0 0 19 14 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 26 2 0 0 0 20 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 20 21 22 23 24 25 26 M SBL 1 1 21 M SMT 1 ^Boc M SBV 1 21 -10.1170 5.5049 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03003784 > ALDRICH > 41844 > - > - > - > - > 16275558 $$$$ 12 10 0 0 0 0 0 0 0 0 1 V2000 5.2542 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.8917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4000 -5.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -5.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -6.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -6.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -6.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 2 0 0 0 0 7 3 2 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 12 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862859 > FLUKA > 03688 > - > - > - > - > 16275558 $$$$ 29 32 0 0 1 0 0 0 0 0 1 V2000 5.2491 -6.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.6868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6870 -6.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 -6.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 -7.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -7.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -5.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -6.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -6.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -7.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -6.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7056 -3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9013 -3.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8154 -4.0337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5665 -4.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8206 -5.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6248 -5.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1750 -4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9209 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9596 -2.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4095 -1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6052 -1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3511 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1033 -4.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 -4.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -4.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 1 0 0 0 12 28 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 G 28 12 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 M SAL 1 2 28 29 M SBL 1 1 11 M SMT 1 Fmoc M SBV 1 11 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01311759 > FLUKA > 00396 > - > - > - > - > 16275558 $$$$ 27 30 0 0 0 0 0 0 0 0 1 V2000 -0.8474 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 -0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 2.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 -0.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 -0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -1.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -2.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 -1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -0.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -2.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 3 4 1 0 4 6 1 0 1 5 2 0 6 2 1 1 1 7 1 0 3 8 1 0 9 10 1 0 6 10 1 0 8 9 1 0 2 26 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 11 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 12 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 13 23 1 0 14 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 11 M SMT 1 Fmoc M SBV 1 11 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862345 > ALDRICH > 73024 > - > - > - > - > 16275558 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 7.1917 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -5.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7292 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -4.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -4.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -6.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -6.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 11 2 1 0 0 0 0 12 5 1 0 0 0 0 13 10 2 0 0 0 0 14 10 1 0 0 0 0 16 6 1 0 0 0 0 17 6 2 0 0 0 0 18 16 2 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 15 1 0 0 0 0 3 7 2 0 0 0 0 19 20 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03453211 > FLUKA > 23704 > - > - > - > - > 16275558 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 1.2386 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 -0.9582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 0.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 -0.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 -1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -0.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 -0.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 -0.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 1.0801 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 6 7 2 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 5 8 1 1 0 0 2 10 1 6 0 0 4 26 1 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 11 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 11 19 1 0 0 0 12 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 10 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 11 M SMT 1 Fmoc M SBV 1 11 -7.6775 9.7645 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 28 29 30 31 M SBL 2 1 31 M SMT 2 ^t-Bu M SBV 2 31 -8.4048 9.3813 M END > (C) 2009 SIGMA-ALDRICH CO. > F______03751 > FLUKA > 03751 > - > - > - > - > 16275558 $$$$ 10 8 0 0 1 0 0 0 0 0 1 V2000 -0.2643 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 1.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 -0.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.1363 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 1 2 1 0 0 0 4 3 1 6 0 0 4 6 1 0 0 0 2 5 1 0 0 0 6 7 1 0 0 0 8 6 1 0 0 0 2 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862852 > FLUKA > 03675 > - > - > - > - > 16275558 $$$$ 24 24 0 0 1 0 0 0 0 0 1 V2000 5.2520 -6.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -6.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3921 -5.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1055 -6.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5321 -6.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -5.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3921 -5.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -5.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -6.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -6.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -7.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -7.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -7.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -4.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 -4.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6587 -3.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 -5.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 -4.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 -3.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 9 23 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 6 0 0 0 2 10 2 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 18 23 1 0 0 0 0 G 23 9 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 18 19 20 21 22 23 24 M SBL 1 1 6 M SMT 1 Boc M SBV 1 6 0.7200 -0.6100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862861 > FLUKA > 03691 > - > - > - > - > 16275558 $$$$ 15 12 0 0 1 0 0 0 0 0 1 V2000 1.0242 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 0.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 -0.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 0.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -0.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 -0.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -0.1062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 -0.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 0.3235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 5 1 0 5 6 1 6 7 8 1 0 8 10 1 0 5 9 1 0 10 11 1 0 9 11 1 0 12 13 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SMT 1 • 2HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427582 > FLUKA > 03759 > - > - > - > - > 16275558 $$$$ 11 9 0 0 1 0 0 0 0 0 1 V2000 0.7917 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.6542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0333 -3.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -0.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -3.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -2.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 3 1 0 0 0 0 5 9 1 6 0 0 0 10 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862842 > FLUKA > 03653 > - > - > - > - > 16275558 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.6937 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -3.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -3.0375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6750 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -3.3062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6584 -2.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -3.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10567448 > FLUKA > 03767 > - > - > - > - > 16275558 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 -1.5037 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 0.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -0.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -0.5746 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 11 16 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862876 > FLUKA > 03790 > - > - > - > - > 16275558 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.5027 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 0.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 0.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 0.4507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 0.1497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -0.9733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 7 8 9 10 M SBL 1 1 6 M SMT 1 ^CF3 M SBV 1 6 -4.4644 2.5488 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041413 > ALDRICH > 69289 > - > - > - > - > 16275558 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 0.5516 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 -0.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 0.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 -0.1029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 4 5 1 0 2 6 1 0 4 7 1 6 5 8 1 0 8 9 2 0 8 10 1 0 9 11 1 0 10 12 2 0 11 13 2 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 14 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862875 > FLUKA > 03769 > - > - > - > - > 16275558 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 2.8750 -8.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -8.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -8.1167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2792 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -7.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -8.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -7.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7417 -8.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -9.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -6.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -9.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 8 11 1 6 0 0 0 12 10 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862867 > FLUKA > 03698 > - > - > - > - > 16275558 $$$$ 37 39 0 0 1 0 0 0 0 0 1 V2000 2.2896 -1.2125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7875 -0.8354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5958 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -0.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3071 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 -0.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 -1.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -1.3229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7520 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2498 -2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7749 -1.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2883 -1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7378 -1.2804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2199 -0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7082 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 -2.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 -1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -2.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 -1.9516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5494 -1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -1.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -1.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 1 36 1 0 0 0 0 2 6 1 1 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 6 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 36 37 2 0 0 0 0 31 36 1 0 0 0 0 G 36 1 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 31 32 33 34 35 36 37 M SBL 1 1 7 M SMT 1 Boc M SBV 1 7 0.0000 0.7400 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862855 > FLUKA > 03683 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 -0.3597 0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 6 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 1 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 14 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 ^Boc M SBV 1 14 -6.9449 5.2673 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07372496 > ALDRICH > 698660 > - > - > - > - > 16275558 $$$$ 20 20 0 0 1 0 0 0 0 0 1 V2000 -0.3597 0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 1 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 1 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 14 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 14 M SMT 1 ^Boc M SBV 1 14 -6.9449 5.2673 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07372495 > ALDRICH > 697680 > - > - > - > - > 16275558 $$$$ 30 33 0 0 0 0 0 0 0 0 1 V2000 2.5213 -1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 -0.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 -1.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -0.9405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4875 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 -0.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -1.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -0.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 0.4559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3315 0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 -1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 0.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 0.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 0.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 29 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 G 29 8 Fmoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 M SAL 1 2 29 30 M SBL 1 1 7 M SMT 1 Fmoc M SBV 1 7 0.3300 -0.6100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02090627 > FLUKA > 56638 > - > - > - > - > 16275558 $$$$ 16 15 0 0 1 0 0 0 0 0 1 V2000 2.1225 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 0.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 -1.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 2 6 2 0 3 7 1 1 7 8 1 0 4 9 1 0 8 15 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 10 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 9 M SMT 1 ^Boc M SBV 1 9 0.7075 -0.4243 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07372880 > ALDRICH > 697923 > - > - > - > - > 16275558 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 8.1177 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 -3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 -2.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 7 2 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085541 > ALDRICH > 700959 > - > - > - > - > 16275558 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 -0.1745 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 6 1 1 6 7 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08272856 > ALDRICH > 670774 > - > - > - > - > 16275558 $$$$ 8 8 0 0 1 0 0 0 0 0 1 V2000 -0.1745 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 1 6 1 6 0 0 7 6 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06738463 > ALDRICH > 670871 > - > - > - > - > 16275558 $$$$