15 16 0 0 0 0 0 0 0 0 1 V2000 1.2940 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 0.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 11 13 1 0 1 14 1 0 14 15 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 -0.8222 -0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04117355 > ALDRICH > 644056 > - > - > - > - > 16317499 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.2564 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 -2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -2.8578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 10 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 3 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 7 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664204 > ALDRICH > 519227 > - > - > - > - > 16317499 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 -2.4969 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 1.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 3 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 1 2 2 0 0 0 0 17 18 3 0 0 0 0 G 17 2 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 17 M SMT 1 CN M SBV 1 17 -0.4100 -0.7200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664341 > ALDRICH > 596671 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.8002 -22.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 -21.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -21.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -22.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -23.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -23.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -22.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -21.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -21.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -22.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 -23.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 -23.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 -22.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 22.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 23.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 1 14 1 0 14 15 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 9.6004 -45.0651 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191367 > ALDRICH > 644048 > - > - > - > - > 16317499 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.3554 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -2.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 2.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 2.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 15 16 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 CN M SBV 1 16 -2.0214 4.3792 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016399 > ALDRICH > 592013 > - > - > - > - > 16317499 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.4156 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 1 9 1 0 9 10 2 0 10 8 1 0 8 11 1 0 5 12 1 0 12 13 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863480 > ALDRICH > 530263 > - > - > - > - > 16317499 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6563 -7.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -7.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -8.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -7.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -7.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -6.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -5.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -8.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -8.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -9.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -5.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -5.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 4 10 1 0 0 0 0 7 12 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 12 13 3 0 0 0 0 G 8 2 OCH3 G 10 4 OCH3 G 12 7 CN M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 8 9 M SBL 1 1 3 M SDI 1 4 1.0600 -8.0000 1.2700 -8.3500 M SMT 1 OCH3 M SBV 1 3 0.7200 0.4200 M SAL 2 2 10 11 M SBL 2 1 4 M SDI 2 4 3.4500 -8.3400 3.6600 -7.9900 M SMT 2 OCH3 M SBV 2 4 -0.7200 0.4200 M SAL 3 2 12 13 M SBL 3 1 5 M SDI 3 4 2.9400 -5.7200 2.7300 -5.3700 M SMT 3 CN M SBV 3 5 -0.7100 -0.4100 M SDS EXP 3 1 2 3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016395 > ALDRICH > 591149 > - > - > - > - > 16317499 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.7862 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 13 17 1 0 8 18 1 0 18 19 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 19 M SMT 1 CN M SBV 1 19 -4.0209 4.3407 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200693 > ALDRICH > 596574 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.5401 -4.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -4.3944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 -5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 -6.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -7.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 -6.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 -5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -5.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 -8.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 -8.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 -8.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 -6.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -8.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 8 1 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04117364 > ALDRICH > 644021 > - > - > - > - > 16317499 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.6159 -2.6653 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0975 -2.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -2.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 -3.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 -3.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 -2.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -4.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6526 -2.0653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 -2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7728 -2.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 14 10 1 0 0 0 0 6 11 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 2 3 1 0 0 0 0 14 15 3 0 0 0 0 G 14 10 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045976 > ALDRICH > 523836 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 2.4722 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -1.2761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 6 14 1 0 14 15 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 -0.4111 0.7121 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05854255 > ALDRICH > 643998 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.1230 -6.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -6.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -6.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -5.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -6.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 -6.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -4.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 -3.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -7.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -8.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 9 10 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 11 12 1 0 0 0 0 G 11 2 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 7 M SMT 1 OMe M SBV 1 7 0.0000 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03428544 > ALDRICH > 638811 > - > - > - > - > 16317499 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -2.5006 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 1.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 1 5 1 0 3 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 3 1 0 5 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 8 16 1 0 2 17 1 0 17 18 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 CN M SBV 1 18 -4.2969 4.9692 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082873 > ALDRICH > 586471 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.6166 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -1.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 7 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -4.0156 1.9016 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013810 > ALDRICH > 565547 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.0611 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -0.0021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 6 13 1 0 0 0 10 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 -5.4069 4.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05981088 > ALDRICH > 649929 > - > - > - > - > 16317499 $$$$ 34 34 0 0 0 0 0 0 0 0 1 V2000 -4.6416 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -1.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 1.0901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 -0.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.2964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 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 18 19 1 0 0 0 19 14 2 0 0 0 7 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 11 23 1 0 0 0 17 24 1 0 0 0 24 25 1 0 0 0 7 26 1 0 0 0 26 27 3 0 0 0 18 28 1 0 0 0 28 29 1 0 0 0 2 30 1 0 0 0 30 31 1 0 0 0 3 32 1 0 0 0 32 33 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 25 M SMT 1 OCH3 M SBV 1 25 -8.5125 5.2358 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 26 27 M SBL 2 1 27 M SMT 2 CN M SBV 2 27 -8.4575 6.1533 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 28 29 M SBL 3 1 29 M SMT 3 OCH3 M SBV 3 29 -8.1565 5.8524 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 30 31 M SBL 4 1 31 M SMT 4 ^OCH3 M SBV 4 31 -9.5805 5.4413 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 32 33 M SBL 5 1 33 M SMT 5 OCH3 M SBV 5 33 -9.2245 5.2358 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055208 > ALDRICH > 381195 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.4993 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -5.7137 4.7087 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001955 > ALDRICH > 185167 > - > - > - > - > 16317499 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.9323 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 -3.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -4.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -3.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -2.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -2.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 3 9 1 0 0 0 0 2 11 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 13 8 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 13 14 3 0 0 0 0 G 9 3 OCH3 G 11 2 OCH3 G 13 8 CN M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 9 10 M SBL 1 1 2 M SMT 1 OCH3 M SBV 1 2 0.0000 0.6000 M SAL 2 2 11 12 M SBL 2 1 3 M SMT 2 OCH3 M SBV 2 3 0.5100 0.3000 M SAL 3 2 13 14 M SBL 3 1 6 M SMT 3 CN M SBV 3 6 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001931 > ALDRICH > 145343 > - > - > - > - > 16317499 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 -1.6457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 1.6457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 12 13 3 0 0 0 11 14 3 0 0 0 9 15 3 0 0 0 10 16 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011664 > FLUKA > 87126 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 1.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 3 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001862 > ALDRICH > 112127 > FLUKA > 42690 > - > - > 16317499 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 2.9060 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 -2.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 -2.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -2.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -2.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4935 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3904 -4.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9883 -4.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5862 -4.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001946 > ALDRICH > U1605 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.8010 -0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -0.7370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 7 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -4.6206 2.2156 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040892 > ALDRICH > 563293 > - > - > - > - > 16317499 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 1.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 10 8 1 0 0 0 8 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 9 6 1 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 7 11 1 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -6.2761 4.0917 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004041 > ALDRICH > N4207 > - > - > - > - > 16317499 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.2246 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -3.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -4.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -3.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8014 -2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 -2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 9 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.5800 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001973 > ALDRICH > 171530 > - > - > - > - > 16317499 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 2.4835 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -3.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -3.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -3.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -4.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -4.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -4.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -5.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -4.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -2.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 3 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 1 2 1 0 0 0 0 15 16 3 0 0 0 0 G 15 7 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016393 > ALDRICH > 357766 > - > - > - > - > 16317499 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -1.6486 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 -1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -1.4265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 5 13 1 0 0 0 4 14 1 0 0 0 12 15 1 0 0 0 11 16 1 0 0 0 10 17 1 0 0 0 9 18 1 0 0 0 8 19 1 0 0 0 2 20 1 0 0 0 1 21 1 0 0 0 6 22 1 0 0 0 17 23 3 0 0 0 22 24 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134239 > ALDRICH > 362662 > - > - > - > - > 16317499 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7156 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -2.0026 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 0.5784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 1.7016 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 2.0026 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 7 12 1 0 0 0 12 13 3 0 0 0 1 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -3.8902 2.6098 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 CN M SBV 2 12 -3.1783 3.0202 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 14 15 16 17 M SBL 3 1 14 M SMT 3 ^CF3 M SBV 3 14 -4.6023 3.8432 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009904 > ALDRICH > 263427 > - > - > - > - > 16317499 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -3.6996 1.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -1.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019900 > ALDRICH > 273775 > FLUKA > 84871 > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 2.0234 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 -0.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 2.4603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 11 13 1 0 6 14 1 0 14 15 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 0.2241 -3.0805 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05854256 > ALDRICH > 643971 > - > - > - > - > 16317499 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.4296 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -1.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -1.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 0.8781 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -1.1801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 8 1 0 7 9 3 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 8 14 3 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07784408 > ALDRICH > 658391 > - > - > - > - > 16317499 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.1822 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 0.0565 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 10 13 1 0 0 0 14 13 1 0 0 0 3 15 1 0 0 0 15 16 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 CN M SBV 1 16 -5.7555 5.2974 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671503 > ALDRICH > 535494 > - > - > - > - > 16317499 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 CN M SBV 1 16 -7.5722 3.9338 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00672032 > ALDRICH > 510726 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0716 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -3.4910 2.5287 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013815 > ALDRICH > 554308 > - > - > - > - > 16317499 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7132 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 1.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 1 1 0 0 0 3 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 2 14 1 0 0 0 2 15 1 0 0 0 15 16 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 CN M SBV 1 16 -4.6857 4.8076 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001846 > ALDRICH > 121061 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 7 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001867 > ALDRICH > 190659 > - > - > - > - > 16317499 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.0560 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 -3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 -3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 -3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8560 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 -3.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -3.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 13 14 3 0 0 0 0 4 13 1 0 0 0 0 15 16 3 0 0 0 0 10 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013805 > ALDRICH > 544450 > - > - > - > - > 16317499 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.2453 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 0.0172 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 4 2 0 0 0 5 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 5 1 0 0 0 1 16 1 0 0 0 3 17 1 0 0 0 17 18 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 CN M SBV 1 18 -2.9988 3.6094 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001845 > ALDRICH > B65004 > - > - > - > - > 16317499 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 6 15 1 0 15 16 3 0 3 17 1 0 17 18 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 17 M SMT 1 CN M SBV 1 17 -6.4023 4.7753 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 17 18 M SBL 2 1 19 M SMT 2 CN M SBV 2 19 -6.4023 3.1310 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041733 > ALDRICH > 459852 > - > - > - > - > 16317499 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 5 8 1 0 8 10 1 0 9 10 2 0 10 11 1 0 2 12 1 0 12 13 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02258877 > ALDRICH > 549681 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 -0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 7 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^CN M SBV 1 9 -9.0936 5.2243 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 CN M SBV 2 11 -7.6642 4.4007 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001923 > ALDRICH > P23806 > - > - > - > - > 16317499 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 1.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 8 13 1 0 0 0 13 14 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -7.3439 3.9879 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 14 M SMT 2 CN M SBV 2 14 -6.9893 5.0170 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003925 > ALDRICH > 154229 > - > - > - > - > 16317499 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -6.4079 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 4 16 17 18 19 M SMT 1 CH3(CH2)15CH2CN M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001947 > ALDRICH > 122580 > - > - > - > - > 16317499 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.8925 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 5 9 1 0 0 0 9 10 3 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 6 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 ^OCH3 M SBV 1 7 -6.1322 7.2273 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 9 10 M SBL 2 1 9 M SMT 2 CN M SBV 2 9 -4.7082 7.6384 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 11 12 M SBL 3 1 11 M SMT 3 OCH3 M SBV 3 11 -5.0642 7.0218 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 13 14 M SBL 4 1 13 M SMT 4 OCH3 M SBV 4 13 -5.0642 7.8439 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001787 > ALDRICH > 155594 > - > - > - > - > 16317499 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.2246 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -3.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -4.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -3.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8014 -2.9150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3270 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 -2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8014 -2.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 -2.3088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 7 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 0.0000 -0.6100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001876 > ALDRICH > 222739 > - > - > - > - > 16317499 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 1.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 6 11 1 0 0 0 8 12 1 0 0 0 12 13 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -6.9879 5.1190 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004022 > ALDRICH > 122432 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.2932 1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.9295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 3 0 7 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 0.8465 0.8109 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 CN M SBV 2 11 -2.0064 0.8109 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001915 > ALDRICH > P23709 > - > - > - > - > 16317499 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.8413 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 7 11 1 0 0 0 11 12 3 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -6.6857 4.7087 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 14 M SMT 2 ^OCH3 M SBV 2 14 -8.1123 4.2969 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009692 > ALDRICH > 228761 > - > - > - > - > 16317499 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2184 -3.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -4.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 -3.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6481 -2.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 -2.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -2.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -4.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -3.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3695 -2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 -2.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3677 -4.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0814 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 8 1 0 0 0 0 5 7 1 0 0 0 0 4 10 1 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 10 11 3 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265107 > ALDRICH > 677760 > - > - > - > - > 16317499 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.3127 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -3.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3911 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3911 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 -3.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 -2.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 -2.2269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 3 0 0 0 0 G 11 8 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016807 > ALDRICH > 673137 > - > - > - > - > 16317499 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 0.9325 0.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 0.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 -1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 0.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 1.3682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 -0.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 1.2013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -1.2014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 0.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -0.9621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -1.3682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 3 0 0 0 0 4 10 3 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 3 0 0 0 0 23 28 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075577 > ALDRICH > 372277 > - > - > - > - > 16317499 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -2.8529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 2.8529 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 3 1 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 1 2 2 0 0 0 0 18 19 3 0 0 0 0 G 18 2 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 18 M SMT 1 CN M SBV 1 18 -0.4100 0.7000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664333 > ALDRICH > 596132 > - > - > - > - > 16317499 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.8401 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 10 11 3 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -5.3094 3.4389 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 -6.7361 3.0272 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00067889 > ALDRICH > 681849 > - > - > - > - > 16317499 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 12.1276 -3.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6922 -2.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7645 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 -1.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 -1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6784 -2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2356 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 -2.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 -2.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 -2.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1769 -2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5882 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1496 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5609 -3.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 2 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 G 1 18 CN G 18 1 CH3(CH2)14CH^2 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 1 2 M SBL 1 1 1 M SDI 1 4 11.9700 -3.2300 11.8900 -2.9500 M SMT 1 CN M SBV 1 1 -0.5700 -0.1500 M SAL 2 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SAL 2 1 18 M SBL 2 1 1 M SDI 2 4 11.7000 -3.0000 11.7800 -3.2800 M SMT 2 CH3(CH2)14CH^2 M SBV 2 1 0.5700 0.1500 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042635 > ALDRICH > 16564 > - > - > - > - > 16317499 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 3.8316 -6.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 -7.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -7.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -6.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -6.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -7.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -6.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -7.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1184 -7.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1184 -6.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -6.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9764 -5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -4.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 10 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001242 > ALDRICH > 152765 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 5 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00634282 > ALDRICH > 535478 > - > - > - > - > 16317499 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 8 13 1 0 0 0 8 14 1 0 0 0 10 15 1 0 0 0 15 16 3 0 0 0 8 17 1 0 0 0 17 18 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 ^CN M SBV 1 15 -8.0168 6.0672 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 17 18 M SBL 2 1 17 M SMT 2 CN M SBV 2 17 -6.3668 6.0672 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276873 > ALDRICH > 666114 > - > - > - > - > 16317499 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8566 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 2 8 1 0 6 9 1 0 7 10 1 0 10 11 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001926 > ALDRICH > 157678 > - > - > - > - > 16317499 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -1.3482 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -1.9909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 0.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -0.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 12 2 1 0 12 3 1 1 13 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 6 11 1 6 12 13 1 0 4 14 1 1 14 15 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 16 M SMT 1 CN M SBV 1 16 -0.0199 -0.8257 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074731 > ALDRICH > 138053 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1948 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -0.4082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 8 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -7.0233 3.4318 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 CN M SBV 2 11 -6.3113 4.6650 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001855 > ALDRICH > 147338 > - > - > - > - > 16317499 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 8 15 1 0 0 0 15 16 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 CN M SBV 1 16 -4.2929 2.2272 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001864 > ALDRICH > P22206 > - > - > - > - > 16317499 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.2690 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 9 12 2 0 0 0 11 13 1 0 0 0 13 14 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -5.6212 3.6459 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00033175 > ALDRICH > 446726 > - > - > - > - > 16317499 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 0.3535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -5.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -5.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 5.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 5.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 27 1 0 0 0 4 25 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 3 0 0 0 27 28 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274338 > ALDRICH > 459607 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.2347 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 0.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 1 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 2 2 0 0 0 6 13 1 0 0 0 10 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 -11.9036 5.3395 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05854257 > ALDRICH > 644005 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 9 1 0 2 7 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00067895 > ALDRICH > 543578 > - > - > - > - > 16317499 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.4112 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 0.5644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 0.2635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 1.3865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 -0.1483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 1 2 0 0 0 2 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 2 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 8 9 10 11 M SBL 1 1 8 M SMT 1 CF3 M SBV 1 8 -3.2700 3.4307 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 -4.0165 3.6664 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 14 15 M SBL 3 1 14 M SMT 3 CN M SBV 3 14 -2.9678 2.3069 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001844 > ALDRICH > 192864 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4402 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 0.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 1 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 1 1 0 0 0 5 13 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 -6.6365 4.0206 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016403 > ALDRICH > 133612 > - > - > - > - > 16317499 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.1256 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 1 2 0 0 0 5 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 5 2 0 0 0 4 16 1 0 0 0 16 17 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 CN M SBV 1 17 -3.2684 3.3193 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009970 > ALDRICH > 252654 > - > - > - > - > 16317499 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -4.8565 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 0.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 2.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 2.6849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 0.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 14 15 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019855 > ALDRICH > 213446 > - > - > - > - > 16317499 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 2.8529 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -2.8529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 8 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 4 1 0 0 0 0 6 17 1 0 0 0 0 14 18 1 0 0 0 0 2 19 1 0 0 0 0 1 2 2 0 0 0 0 19 20 3 0 0 0 0 G 19 2 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 19 M SMT 1 CN M SBV 1 19 -0.4100 0.7000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664331 > ALDRICH > 596027 > - > - > - > - > 16317499 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 7.7344 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2136 -3.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 -3.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 -3.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6952 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3344 -2.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 -3.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 -3.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -3.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 -3.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -3.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 5 9 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043482 > ALDRICH > 513113 > - > - > - > - > 16317499 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.2690 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 8 2 0 0 0 7 14 2 0 0 0 15 12 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 CN M SBV 1 18 -7.2110 4.0326 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044435 > ALDRICH > 196347 > - > - > - > - > 16317499 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.9508 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4782 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 0.0014 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 7 13 1 0 0 0 13 14 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -7.1812 5.9712 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02295646 > ALDRICH > 553042 > - > - > - > - > 16317499 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.2850 -0.4570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1253 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -1.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -1.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 2.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 1.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 5 8 3 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 3 4 1 0 0 0 0 10 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001270 > ALDRICH > 159964 > - > - > - > - > 16317499 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0869 -2.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 -2.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -4.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -3.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6631 -2.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 -2.6101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 10 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 5 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 6 M SMT 1 CN M SBV 1 6 -0.5300 -0.3100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683504 > ALDRICH > 527823 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7131 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 5 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -3.3875 3.8321 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075840 > ALDRICH > 527785 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 5 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -3.9311 2.9462 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052345 > ALDRICH > 527777 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 5 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 CN M SBV 1 15 -4.0601 4.6643 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017346 > ALDRICH > 527769 > - > - > - > - > 16317499 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.8591 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 1.4695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7345 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 4.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 4.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 0.0721 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8142 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 -4.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 4.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4721 0.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4721 -2.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 4.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 3 0 0 0 0 12 15 3 0 0 0 0 13 16 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013830 > ALDRICH > 357944 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.8401 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 8 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -8.5837 4.5117 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 11 12 M SBL 2 1 11 M SMT 2 CN M SBV 2 11 -7.1571 4.9235 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001934 > ALDRICH > 144177 > - > - > - > - > 16317499 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 3 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -4.5302 8.0509 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 9 10 M SBL 2 1 9 M SMT 2 ^OCH3 M SBV 2 9 -5.9542 7.6398 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 11 12 M SBL 3 1 11 M SMT 3 ^OCH3 M SBV 3 11 -5.5982 8.2564 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 13 14 M SBL 4 1 13 M SMT 4 OCH3 M SBV 4 13 -5.5982 7.4343 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001803 > ALDRICH > 132160 > - > - > - > - > 16317499 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -2.8529 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 2.8529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 3 1 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 1 2 2 0 0 0 0 18 19 3 0 0 0 0 G 18 2 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 18 M SMT 1 CN M SBV 1 18 -0.4100 0.7000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664339 > ALDRICH > 596469 > - > - > - > - > 16317499 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.9737 -5.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -7.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -6.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -6.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -4.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -8.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -8.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 -9.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 -9.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -9.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 -8.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 7 8 3 0 0 0 0 1 3 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 3 5 2 0 0 0 0 10 11 1 0 0 0 0 2 6 1 0 0 0 0 11 12 2 0 0 0 0 4 6 2 0 0 0 0 12 13 1 0 0 0 0 1 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001821 > ALDRICH > 225029 > FLUKA > 09638 > - > - > 16317499 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.8479 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.6549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079742 > ALDRICH > 527807 > - > - > - > - > 16317499 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0013 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 1 10 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 9 13 1 0 0 0 13 14 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -4.0669 2.0217 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035705 > ALDRICH > 523852 > - > - > - > - > 16317499 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 3.3050 -5.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -6.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -6.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -6.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -5.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -4.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -7.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -4.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -6.5614 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -4.8893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -4.8851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -6.5656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -7.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -8.2044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 -7.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -8.2044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 1 2 2 0 0 0 0 13 14 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 15 16 3 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 17 18 3 0 0 0 0 6 1 1 0 0 0 0 3 7 2 0 0 0 0 19 20 3 0 0 0 0 G 17 7 CN G 13 7 CN G 15 8 CN G 19 8 CN M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 2 17 18 M SBL 1 1 8 M SDI 1 4 4.3800 -7.8200 4.5900 -7.4700 M SMT 1 CN M SBV 1 8 -0.7200 0.4100 M SAL 2 2 13 14 M SBL 2 1 6 M SDI 2 4 3.4300 -7.4700 3.6400 -7.8200 M SMT 2 CN M SBV 2 6 0.7100 0.4100 M SAL 3 2 15 16 M SBL 3 1 7 M SDI 3 4 4.5900 -3.9700 4.3800 -3.6100 M SMT 3 CN M SBV 3 7 -0.7100 -0.4200 M SAL 4 2 19 20 M SBL 4 1 9 M SDI 4 4 3.6400 -3.6100 3.4300 -3.9700 M SMT 4 CN M SBV 4 9 0.7100 -0.4200 M SDS EXP 4 1 2 3 4 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042382 > FLUKA > 87280 > - > - > - > - > 16317499 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3049 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 0.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 3 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 10 11 3 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -9.3253 4.9153 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 10 M SMT 2 CN M SBV 2 10 -8.2546 4.7090 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 12 13 M SBL 3 1 12 M SMT 3 ^OCH3 M SBV 3 12 -9.3253 4.5042 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001911 > ALDRICH > 126349 > FLUKA > 53630 > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.9773 -5.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 -5.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -6.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -5.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -5.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -4.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -3.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 -3.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 2 3 1 0 0 0 0 5 10 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001905 > ALDRICH > P23601 > FLUKA > 95750 > - > - > 16317499 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 0.3954 0.0015 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.4182 0.0015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3954 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 -1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 -2.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 2.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 0.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 8 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 12 16 1 0 0 0 0 1 18 1 0 0 0 0 1 2 1 0 0 0 0 18 19 3 0 0 0 0 G 18 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 18 M SMT 1 CN M SBV 1 18 -0.8200 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191878 > FLUKA > 19922 > - > - > - > - > 16317499 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 2.9773 -5.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 -5.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -6.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -5.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -5.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -4.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -3.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 -3.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -7.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -7.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -6.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -6.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001912 > ALDRICH > 113360 > FLUKA > 92185 > - > - > 16317499 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -5.9996 7.3720 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003866 > ALDRICH > C92804 > - > - > - > - > 16317499 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.6543 -2.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -3.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 -2.9155 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0951 -3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 -2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -3.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -3.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 -4.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -3.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6158 -2.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1735 -3.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -3.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 4 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 11 1 1 0 0 0 0 11 12 3 0 0 0 0 G 11 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019856 > ALDRICH > 523879 > - > - > - > - > 16317499 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 7.0844 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 -3.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1218 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7197 -2.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -3.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 -3.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -3.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -3.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 8 9 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 8 1 0 0 0 0 7 3 1 0 0 0 0 17 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 G 8 6 CN G 17 7 CH3(CH2)6CH^2 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -0.5200 -0.3000 M SAL 2 8 10 11 12 13 14 15 16 17 M SBL 2 1 10 M SMT 2 CH3(CH2)6CH^2 M SBV 2 10 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043483 > ALDRICH > 449059 > - > - > - > - > 16317499 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 3.9125 -7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -7.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -7.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -5.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -5.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -7.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -7.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -5.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 -5.0585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 9 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 3 0 0 0 0 G 15 9 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SDI 1 4 6.8400 -5.3800 6.4800 -5.1700 M SMT 1 CN M SBV 1 16 -0.4200 -0.7200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001173 > ALDRICH > C93606 > - > - > - > - > 16317499 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.5520 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 10 8 1 0 0 0 8 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 9 6 1 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -7.3990 3.8858 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004122 > ALDRICH > 162760 > - > - > - > - > 16317499 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.9092 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -1.2332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 12 15 1 0 0 0 15 16 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 CN M SBV 1 16 -7.6273 2.7013 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016382 > ALDRICH > 510440 > - > - > - > - > 16317499 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.3374 1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -1.1008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.1022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 5 2 0 0 0 5 4 1 0 0 0 8 11 1 0 0 0 4 12 1 0 0 0 12 13 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 CN M SBV 1 13 -4.8066 4.6504 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065239 > ALDRICH > 160008 > - > - > - > - > 16317499 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.1573 -6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -6.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -5.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -5.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -5.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -7.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 -7.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 -5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 -5.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 -4.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 -4.5268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -6.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -6.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 1 13 1 0 0 0 0 2 1 2 0 0 0 0 7 8 3 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 9 10 3 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 11 12 3 0 0 0 0 3 6 2 0 0 0 0 2 7 1 0 0 0 0 13 14 3 0 0 0 0 G 11 4 CN G 7 2 CN G 9 3 CN G 13 1 CN M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SLB 4 1 1 2 2 3 3 4 4 M SAL 1 2 11 12 M SBL 1 1 2 M SDI 1 4 5.0700 -4.7900 4.6600 -4.7900 M SMT 1 CN M SBV 1 2 0.0000 -0.8200 M SAL 2 2 7 8 M SBL 2 1 13 M SDI 2 4 4.6700 -7.5100 5.0700 -7.5000 M SMT 2 CN M SBV 2 13 0.0000 0.8100 M SAL 3 2 9 10 M SBL 3 1 1 M SDI 3 4 6.1600 -5.6500 5.9700 -5.2800 M SMT 3 CN M SBV 3 1 -0.7100 -0.3800 M SAL 4 2 13 14 M SBL 4 1 3 M SDI 4 4 3.5600 -6.6000 3.7500 -6.9600 M SMT 4 CN M SBV 4 3 0.7300 0.3600 M SDS EXP 4 1 2 3 4 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043481 > ALDRICH > 391980 > FLUKA > 87125 > - > - > 16317499 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.0069 -1.3591 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5944 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4913 -3.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0892 -3.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3882 -4.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 -4.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11656072 > ALDRICH > 700916 > - > - > - > - > 16317499 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 3.7939 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -2.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 -2.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0273 -2.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 3 0 0 0 0 G 14 12 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09745880 > ALDRICH > 703303 > - > - > - > - > 16317499 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.1422 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 4 5 1 0 4 6 2 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059386 > ALDRICH > 688827 > - > - > - > - > 16317499 $$$$