19 20 0 0 0 0 0 0 0 0 1 V2000 4.6525 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 -3.2094 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6150 -2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 -2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -4.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 -4.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -4.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 -3.7798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7800 -4.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 -3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9988 -3.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4454 -3.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 -4.0788 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 0 0 0 0 9 5 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 7 18 1 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 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 7 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 -0.1900 0.5700 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02187200 > ALDRICH > 681911 > - > - > - > - > 16274341 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 1.0446 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -0.8459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 -0.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6490 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -0.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5557 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 0.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -0.9604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6340 -0.9604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -1.5583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -0.9604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 G 15 11 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 0.0000 0.6000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265117 > ALDRICH > 678171 > - > - > - > - > 16274341 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 2.2283 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -1.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01318582 > ALDRICH > 681903 > - > - > - > - > 16274341 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.3806 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -1.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7603 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 12 M SMT 1 ^NO2 M SBV 1 12 0.7120 -0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00460685 > ALDRICH > 649848 > - > - > - > - > 16274341 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 1 5 1 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00027410 > ALDRICH > 642371 > - > - > - > - > 16274341 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.4493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.4493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010062 > FLUKA > 37993 > - > - > - > - > 16274341 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005711 > FLUKA > 57260 > - > - > - > - > 16274341 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 -5.4463 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 -0.3516 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7479 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 -1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -0.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 -0.1912 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 7 10 1 0 9 11 1 0 9 12 1 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 22 28 1 0 22 29 1 0 M CHG 2 7 1 30 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011949 > SIGMA > H7636 > - > - > - > - > 16274341 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005705 > FLUKA > 57240 > - > - > - > - > 16274341 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.6749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.8161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 2 0 1 11 1 0 7 12 1 0 9 13 1 0 9 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005814 > ALDRICH > 161810 > - > - > - > - > 16274341 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.6106 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 -0.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -0.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -0.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 3 10 1 0 10 11 1 0 10 12 2 0 7 18 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 13 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 14 M SMT 1 Boc M SBV 1 14 -0.2135 0.7969 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04973983 > ALDRICH > 685348 > - > - > - > - > 16274341 $$$$