14 13 0 0 0 0 0 0 0 0 1 V2000 5.6416 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 -4.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.7208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 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 9 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001429 > ALDRICH > 46261 > - > - > - > - > 16246002 $$$$ 13 4 0 0 0 0 0 0 0 0 1 V2000 1.5411 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 1.1201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0997 -2.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 0.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -0.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 1.1201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 1.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 0.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 1.1201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8872 -0.3409 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 4.0648 2.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 8 10 2 0 8 11 1 0 2 8 1 0 M CHG 3 2 -1 11 -1 12 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149719 > SIGMA-ALDRICH > 12354 > - > - > - > - > 16246002 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 6.2999 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1458 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5708 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2833 -1.3042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 -3.1500 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 5 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 3 4 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 13 2 14 2 15 2 M RAD 2 16 2 17 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265158 > ALDRICH > 681571 > - > - > - > - > 16246002 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -1.3158 1.8090 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.3158 0.9840 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.5312 0.7290 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.0463 1.3965 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.5312 2.0639 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.7759 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 0.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 2.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -0.9840 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.1869 -1.8090 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.4023 -2.0639 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.0826 -1.3965 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.4023 -0.7290 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.9048 -1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -2.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -0.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 0.1160 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 12 14 1 0 14 15 1 0 14 16 2 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093629 > ALDRICH > 496391 > - > - > - > - > 16246002 $$$$ 25 21 0 0 0 0 0 0 0 0 1 V2000 -1.5627 1.6758 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 1.6758 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5627 2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 0.8536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 1.6758 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 2.4979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 1.6758 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 1.6758 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1326 2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 0.8536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 1.6758 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 2.4979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -1.6758 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -1.6758 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3709 -0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -2.4979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -1.6758 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -0.8536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -0.2922 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 2 0 1 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 9 11 2 0 9 12 2 0 9 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 17 19 2 0 17 20 2 0 17 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M CHG 4 2 -1 10 -1 18 -1 25 3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 5 6 7 8 M SBL 1 1 4 M SMT 1 ^CF3 M SBV 1 4 0.8250 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 13 14 15 16 M SBL 2 1 11 M SMT 2 ^CF3 M SBV 2 11 0.8250 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 21 22 23 24 M SBL 3 1 18 M SMT 3 ^CF3 M SBV 3 18 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____708801 > ALDRICH > 708801 > - > - > - > - > 16246002 $$$$ 44 48 0 0 0 0 0 0 0 0 1 V2000 1.8728 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 0.1156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 -4.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 -4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 -4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -4.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -4.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 -5.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 -4.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -3.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -3.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 -2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -2.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -3.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 -5.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -5.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -4.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -4.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -5.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 -6.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -6.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -6.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -5.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -4.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 -4.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -5.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 -2.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -2.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -3.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.6208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 20 21 2 0 0 0 0 2 4 1 0 0 0 0 21 22 1 0 0 0 0 3 5 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 4 5 1 0 0 0 0 17 24 2 0 0 0 0 9 10 1 0 0 0 0 24 25 1 0 0 0 0 9 11 1 0 0 0 0 25 26 2 0 0 0 0 10 12 1 0 0 0 0 26 27 1 0 0 0 0 11 13 1 0 0 0 0 27 28 2 0 0 0 0 28 17 1 0 0 0 0 12 13 1 0 0 0 0 16 29 2 0 0 0 0 29 30 1 0 0 0 0 11 14 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 9 15 1 0 0 0 0 32 33 2 0 0 0 0 33 16 1 0 0 0 0 15 34 2 0 0 0 0 10 16 1 0 0 0 0 34 35 1 0 0 0 0 6 7 2 0 0 0 0 35 36 2 0 0 0 0 12 17 1 0 0 0 0 36 37 1 0 0 0 0 6 8 1 0 0 0 0 37 38 2 0 0 0 0 38 15 1 0 0 0 0 13 18 1 0 0 0 0 14 39 2 0 0 0 0 4 6 1 0 0 0 0 39 40 1 0 0 0 0 18 19 2 0 0 0 0 40 41 2 0 0 0 0 1 2 1 0 0 0 0 41 42 1 0 0 0 0 19 20 1 0 0 0 0 42 43 2 0 0 0 0 43 14 1 0 0 0 0 1 3 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10566976 > ALDRICH > 671940 > - > - > - > - > 16246002 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.3901 -0.5393 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 1.3084 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.4496 1.5977 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.8660 0.9487 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.5025 1.3495 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.0410 0.9546 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 1.2993 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 2.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 -2.0002 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.6214 -1.7109 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.0378 -2.3599 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.3306 -1.9591 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.2129 -2.3540 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 M RAD 1 2 2 M RAD 1 3 2 M RAD 1 4 2 M RAD 1 5 2 M RAD 1 6 2 M RAD 1 9 2 M RAD 1 10 2 M RAD 1 11 2 M RAD 1 12 2 M RAD 1 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040878 > ALDRICH > 706191 > - > - > - > - > 16246002 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0016 0.3738 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -0.3738 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 -0.3738 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016081 > ALDRICH > 400831 > - > - > - > - > 16246002 $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 6.6125 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -3.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -6.4237 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -6.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 -7.0889 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.9838 -8.1817 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.7984 -6.6179 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.4208 -7.3667 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 10 11 3 0 0 0 0 G 10 0 CO M CHG 4 8 -1 9 1 10 -1 11 1 M RAD 5 1 2 2 2 3 2 4 2 5 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SMT 1 CO M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664289 > ALDRICH > 592269 > - > - > - > - > 16246002 $$$$ 7 2 0 0 0 0 0 0 0 0 1 V2000 -2.0449 0.2299 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.9799 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 0.2299 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 1.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -0.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -1.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00748134 > ALDRICH > 548448 > - > - > - > - > 16246002 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 4.1400 -3.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 -2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 -4.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -4.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -2.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 -3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 -4.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 -6.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 -6.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 -7.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -6.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 -5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -7.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -8.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 -7.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -5.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -5.1217 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 1 7 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 2 8 1 0 0 0 0 15 19 1 0 0 0 0 3 5 1 0 0 0 0 13 20 1 0 0 0 0 4 9 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 11 2 12 2 13 2 M RAD 2 14 2 15 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00058736 > ALDRICH > 378542 > FLUKA > 30536 > - > - > 16246002 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 4.8410 -4.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -4.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -5.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 -5.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 -4.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5836 -4.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0845 -3.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 -5.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0828 -6.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -5.9917 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -7.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5343 -8.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 -7.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -6.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 -6.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 3 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 12 2 13 2 14 2 M RAD 2 15 2 16 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143883 > ALDRICH > 486981 > - > - > - > - > 16246002 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.0096 -0.0816 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -2.4497 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.8255 -2.1604 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.2419 -2.8094 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.1266 -2.4087 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.4169 -2.8035 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.9324 1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 2.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 1.2728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 1.9329 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.4700 2.2222 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.8864 1.5733 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.5180 1.9739 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.0614 1.5792 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 7 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 7 15 1 0 0 0 M RAD 1 2 2 M RAD 1 3 2 M RAD 1 4 2 M RAD 1 5 2 M RAD 1 6 2 M RAD 1 12 2 M RAD 1 13 2 M RAD 1 14 2 M RAD 1 15 2 M RAD 1 16 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03416839 > ALDRICH > 593591 > - > - > - > - > 16246002 $$$$ 24 8 0 0 0 0 0 0 0 0 1 V2000 -1.8904 -0.4168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -0.4168 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0654 -0.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -0.2449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 -0.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7588 -0.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9338 -1.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -1.6113 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 -0.3096 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 2.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 2.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 2.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 3.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 3.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -3.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 -3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -3.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -2.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -2.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -2.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150004 > SIGMA-ALDRICH > F1668 > ALDRICH > F3629 > FLUKA > 09731 > 16246002 $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 6.6125 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -3.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -6.4237 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -6.8505 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 -7.0889 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.9838 -8.1817 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.7984 -6.6179 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.4208 -7.3667 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 10 11 3 0 0 0 0 G 10 0 CO M CHG 4 8 -1 9 1 10 -1 11 1 M RAD 5 1 2 2 2 3 2 4 2 5 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SMT 1 CO M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664288 > ALDRICH > 592145 > - > - > - > - > 16246002 $$$$ 18 16 0 0 0 0 0 0 0 0 1 V2000 8.4125 -5.4250 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 7.9167 -6.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -5.4250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -4.6458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -4.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 -5.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7458 -6.1792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -5.6167 0.0000 Fe 0 3 0 0 0 0 0 0 0 0 0 0 3.9708 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -6.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -7.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -7.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 10 9 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 16 10 1 0 0 0 0 17 18 1 0 0 0 0 18 9 1 0 0 0 0 17 16 1 0 0 0 0 14 13 1 0 0 0 0 M CHG 2 1 -1 8 1 M RAD 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2 M RAD 2 17 2 18 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192173 > ALDRICH > 388297 > - > - > - > - > 16246002 $$$$ 21 16 0 0 0 0 0 0 0 0 1 V2000 2.8500 -2.5375 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.7875 -3.8500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.0958 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -2.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -2.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -3.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 -3.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -3.2125 0.0000 Fe 0 6 0 0 0 0 0 0 0 0 0 0 6.1583 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -3.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -4.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 -4.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 -2.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -2.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 -2.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 12 13 3 0 0 0 0 9 12 1 0 0 0 0 14 15 3 0 0 0 0 9 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 16 17 3 0 0 0 0 9 16 1 0 0 0 0 18 19 3 0 0 0 0 9 18 1 0 0 0 0 3 5 1 0 0 0 0 10 11 3 0 0 0 0 20 21 2 0 0 0 0 9 20 1 0 0 0 0 M CHG 3 1 1 2 1 9 -2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149192 > SIGMA-ALDRICH > 228710 > ALDRICH > 431451 > - > - > 16246002 $$$$ 31 33 0 0 0 0 0 0 0 0 1 V2000 -0.7638 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 0.8835 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9466 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 0.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 1.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -0.5693 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2509 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 -1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 0.1274 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 0.5517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -0.3931 0.0000 Cl 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 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 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 15 1 0 0 0 0 10 15 2 0 0 0 0 3 10 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 16 17 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 16 23 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191808 > ALDRICH > 390364 > - > - > - > - > 16246002 $$$$ 24 8 0 0 0 0 0 0 0 0 1 V2000 -1.8904 -0.4168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -0.4168 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0654 -0.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -0.2449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 -0.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7588 -0.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9338 -1.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -1.6113 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 -0.3096 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 2.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 2.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 2.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 3.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 3.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -3.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 -3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -3.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -2.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -2.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -2.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150004 > SIGMA-ALDRICH > 12303 > ALDRICH > F3629 > FLUKA > 09731 > 16246002 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 7.1708 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -6.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -6.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6458 -4.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -5.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3917 -5.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -8.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -8.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -6.8208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -7.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1458 -8.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 -7.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6792 -7.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -7.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 -6.4041 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 12 9 1 0 0 0 0 9 10 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 5 1 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 8 2 9 2 10 2 M RAD 8 11 2 12 2 13 2 14 2 15 2 16 2 17 2 19 2 M RAD 4 20 2 21 2 22 2 23 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012265 > ALDRICH > 316903 > - > - > - > - > 16246002 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 6.5166 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -6.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -6.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -6.9274 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7452 -7.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6991 -6.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -9.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -9.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -9.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -8.0666 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 4 5 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 10 2 11 2 12 2 M RAD 2 13 2 14 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001433 > ALDRICH > 119342 > - > - > - > - > 16246002 $$$$ 12 8 0 0 0 0 0 0 0 0 1 V2000 -3.3762 -0.1583 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 -0.2216 -0.0724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 -0.8974 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0466 -0.0724 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6034 -0.0724 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9496 -0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -0.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -0.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 0.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 0.4863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00221523 > ALDRICH > 436011 > - > - > - > - > 16246002 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010999 > SIGMA-ALDRICH > 12312 > ALDRICH > 356824 > FLUKA > 44900 > 16246002 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 FeCl2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011004 > ALDRICH > 12317 > - > - > - > - > 16246002 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.6416 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 -7.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.7208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 5 1 1 0 0 0 0 7 12 1 0 0 0 0 1 2 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 7 2 8 2 9 2 M RAD 2 10 2 11 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001425 > ALDRICH > 109576 > - > - > - > - > 16246002 $$$$ 40 30 0 0 0 0 0 0 0 0 1 V2000 5.4328 3.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 2.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 1.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 2.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 3.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 3.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 3.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 2.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 3.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 3.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 -1.4289 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -5.4328 -1.4289 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 -2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 -2.2481 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -5.3035 -2.2481 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 -2.9380 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -5.1310 -2.9380 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -3.6279 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.9154 -3.6279 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -3.7055 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.2641 -3.7055 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.6471 -2.6707 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.1778 -2.6707 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.6471 -1.5496 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.1778 -1.5496 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.9921 -0.6873 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.1671 -0.6873 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.9813 0.0026 0.0000 Fe 0 6 0 0 0 0 0 0 0 0 0 0 -2.5237 0.2613 0.0000 Fe 0 6 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 1 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 7 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 13 1 0 0 0 19 20 3 0 0 0 19 21 1 0 0 0 22 23 3 0 0 0 22 24 1 0 0 0 25 26 3 0 0 0 25 27 1 0 0 0 28 29 3 0 0 0 28 30 1 0 0 0 31 32 3 0 0 0 33 34 3 0 0 0 35 36 3 0 0 0 37 38 3 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02091641 > ALDRICH > 225495 > - > - > - > - > 16246002 $$$$ 19 8 0 0 0 0 0 0 0 0 1 V2000 -2.1484 0.3438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 1.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 0.3438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9734 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 0.5156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 0.5156 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3234 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 1.4180 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 -1.6624 2.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 2.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -2.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150530 > SIGMA-ALDRICH > 12304 > FLUKA > 09721 > - > - > 16246002 $$$$ 19 8 0 0 0 0 0 0 0 0 1 V2000 -2.1484 0.3438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 1.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 0.3438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9734 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 0.5156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 0.5156 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3234 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 1.4180 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 -1.6624 2.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 2.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -2.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150530 > SIGMA-ALDRICH > 215406 > FLUKA > 09721 > - > - > 16246002 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 6.5958 -4.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -4.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -5.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -3.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2345 -4.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 -7.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -8.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 -7.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 -7.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -7.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -6.4750 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 1 1 0 0 0 0 7 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 1 6 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 10 2 11 2 12 2 M RAD 2 13 2 14 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045464 > ALDRICH > 335045 > - > - > - > - > 16246002 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0016 -0.2030 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -0.9544 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -0.9544 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.9544 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016082 > ALDRICH > 217883 > - > - > - > - > 16246002 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 7.3792 -4.1667 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 4.4750 -7.8792 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 5.2625 -7.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -6.1167 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -8.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -6.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -8.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -3.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 1 0 0 0 0 17 13 1 0 0 0 0 18 2 1 0 0 0 0 19 1 1 0 0 0 0 15 14 1 0 0 0 0 16 17 1 0 0 0 0 M RAD 8 3 2 4 2 10 2 11 2 12 2 13 2 14 2 15 2 M RAD 2 16 2 17 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093970 > ALDRICH > 540404 > - > - > - > - > 16246002 $$$$ 15 11 0 0 0 0 0 0 0 0 1 V2000 -2.2840 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 0.1289 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 1.2461 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.1981 1.2461 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.4619 0.0859 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.2840 0.0859 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.2470 -1.2461 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.0692 -1.2461 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 1 2 0 0 0 10 11 3 0 0 0 12 13 3 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SMT 1 CO M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SMT 2 CO M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 14 15 M SMT 3 CO M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001755 > ALDRICH > 275913 > - > - > - > - > 16246002 $$$$ 24 8 0 0 0 0 0 0 0 0 1 V2000 -1.8904 -0.4168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -0.4168 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0654 -0.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -0.2449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 -0.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7588 -0.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9338 -1.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -1.6113 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 -0.3096 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 2.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 2.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 2.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 3.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 3.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -3.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 -3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -3.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -2.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -2.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -2.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150004 > SIGMA-ALDRICH > 221260 > ALDRICH > F3629 > FLUKA > 09731 > 16246002 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 8.6750 -2.8417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5333 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -5.1417 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 8.6750 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -5.6167 0.0000 Fe 0 3 0 0 0 0 0 0 0 0 0 0 5.0375 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -2.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -7.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -7.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -6.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -4.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 2 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 10 2 0 0 0 0 8 1 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 12 3 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 17 3 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 23 2 1 0 0 0 0 9 7 1 0 0 0 0 16 15 1 0 0 0 0 21 20 1 0 0 0 0 M CHG 3 1 1 4 -1 11 1 M RAD 8 12 2 13 2 14 2 15 2 16 2 18 2 19 2 20 2 M RAD 2 21 2 22 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192175 > ALDRICH > 385670 > - > - > - > - > 16246002 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 7.1772 -3.0556 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.1772 -3.6556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 -3.0556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 -2.4556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7772 -3.0556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -3.1833 0.0000 Fe 0 3 0 0 0 0 0 0 0 0 0 0 3.9428 -2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 -2.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -2.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -4.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -4.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 -3.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -4.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 -3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 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 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M CHG 2 1 -1 6 1 M RAD 8 7 2 8 2 9 2 10 2 11 2 12 2 13 2 14 2 M RAD 2 15 2 16 2 M STY 8 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP 7 SUP 8 SUP M STY 2 9 SUP 10 SUP M SLB 8 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 M SLB 2 9 9 10 10 M SAL 1 1 10 M SBL 1 2 14 2 M SMT 1 C• M SBV 1 14 -0.6900 0.1800 M SBV 1 2 -0.3900 -0.2900 M SAL 2 1 11 M SBL 2 2 1 2 M SMT 2 C• M SBV 2 1 -0.6000 0.0000 M SBV 2 2 0.3900 0.2900 M SAL 3 1 7 M SBL 3 2 12 13 M SMT 3 C• M SBV 3 12 0.6500 0.2100 M SBV 3 13 0.3500 -0.2600 M SAL 4 1 12 M SBL 4 2 3 4 M SMT 4 C• M SBV 4 3 -0.6500 -0.2000 M SBV 4 4 -0.3500 0.2600 M SAL 5 1 13 M SBL 5 2 3 5 M SMT 5 C• M SBV 5 3 0.6500 0.2000 M SBV 5 5 -0.7000 0.1700 M SAL 6 1 8 M SBL 6 2 12 14 M SMT 6 C• M SBV 6 12 -0.6500 -0.2100 M SBV 6 14 0.6900 -0.1800 M SAL 7 1 14 M SBL 7 2 4 6 M SMT 7 C• M SBV 7 4 0.3500 -0.2600 M SBV 7 6 -0.6000 -0.0100 M SAL 8 1 15 M SBL 8 2 5 7 M SMT 8 C• M SBV 8 5 0.7000 -0.1700 M SBV 8 7 0.4000 0.2800 M SAL 9 1 9 M SBL 9 2 13 1 M SMT 9 C• M SBV 9 13 -0.3500 0.2600 M SBV 9 1 0.6000 0.0000 M SAL 10 1 16 M SBL 10 2 6 7 M SMT 10 C• M SBV 10 6 0.6000 0.0100 M SBV 10 7 -0.4000 -0.2800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192174 > ALDRICH > 482358 > - > - > - > - > 16246002 $$$$ 19 8 0 0 0 0 0 0 0 0 1 V2000 -2.1484 0.3438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 1.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 0.3438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9734 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 0.5156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 0.5156 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3234 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 1.4180 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 -1.6624 2.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 2.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -2.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150530 > SIGMA-ALDRICH > F1543 > FLUKA > 09721 > - > - > 16246002 $$$$ 20 16 0 0 0 0 0 0 0 0 1 V2000 7.4750 -3.0084 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.4750 -2.1834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4750 -3.8334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -3.0084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -3.0084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -4.7292 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.2625 -3.9792 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.4208 -5.2584 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4208 -4.1667 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.5041 -3.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -3.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -4.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -3.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -4.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -3.1209 0.0000 Fe 0 3 0 0 0 0 0 0 0 0 0 0 5.4833 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 8 3 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 14 13 1 0 0 0 0 5 1 1 0 0 0 0 7 6 3 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 19 18 1 0 0 0 0 M CHG 6 1 -1 6 1 7 -1 8 1 9 -1 15 1 M RAD 5 16 2 17 2 18 2 19 2 20 2 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____598089 > ALDRICH > 598089 > - > - > - > - > 16246002 $$$$ 19 17 0 0 0 0 0 0 0 0 1 V2000 7.6083 -5.7750 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 7.8083 -4.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3958 -5.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -6.3458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.5708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -5.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -5.7750 0.0000 Fe 0 3 0 0 0 0 0 0 0 0 0 0 4.5208 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -8.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -7.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 13 17 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 18 11 1 0 0 0 0 15 14 1 0 0 0 0 M CHG 2 1 -1 8 1 M RAD 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2 M RAD 3 17 2 18 2 19 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664319 > ALDRICH > 594334 > - > - > - > - > 16246002 $$$$ 10 6 0 0 0 0 0 0 0 0 1 V2000 -0.8094 -0.2456 0.0000 Fe 0 7 0 0 0 0 0 0 0 0 0 0 -0.1800 -1.3356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -1.3356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.2456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.8445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.8445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -0.2456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 1.3356 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0251 0.1755 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0251 -0.8558 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042147 > ALDRICH > 208965 > - > - > - > - > 16246002 $$$$ 7 4 0 0 0 0 0 0 0 0 1 V2000 4.5038 -3.1458 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -3.1250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4913 -3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -3.1542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9542 -3.0583 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 3.0208 -3.2458 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 M CHG 4 3 -1 5 -1 6 1 7 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321363 > ALDRICH > 480010 > - > - > - > - > 16246002 $$$$ 20 15 0 0 0 0 0 0 0 0 1 V2000 4.2888 -1.1771 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.6909 -1.1771 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.1951 -1.8334 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.5971 -1.8334 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.4169 -2.4865 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.8190 -2.4865 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.1289 -2.3886 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.7268 -2.3886 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.0643 -1.1886 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.6622 -1.1886 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.0643 -1.7365 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.6622 -1.7365 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.1129 -1.8709 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 -1.8584 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -1.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 -0.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -2.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 9 10 3 0 0 0 0 11 12 3 0 0 0 0 3 4 3 0 0 0 0 5 6 3 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 13 1 0 0 0 0 16 17 2 0 0 0 0 14 18 2 0 0 0 0 7 8 3 0 0 0 0 13 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 8 1 -1 2 1 3 -1 4 1 5 -1 6 1 7 -1 8 1 M CHG 4 9 -1 10 1 11 -1 12 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151465 > ALDRICH > 225460 > FLUKA > 44947 > - > - > 16246002 $$$$ 13 11 0 0 0 0 0 0 0 0 1 V2000 0.4417 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -0.8542 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -0.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 0 0 0 0 2 6 2 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 G 8 0 • 2H2O G 1 0 Fe(C2O4) • \n2\nH2O M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 6 8 9 10 11 12 13 M SMT 1 • 2H2O M SAL 2 13 1 2 3 4 5 6 7 8 9 10 11 12 13 M SMT 2 Fe(C2O4) • \n2\nH2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150040 > RIEDEL > 25428 > - > - > - > - > 16246002 $$$$ 11 5 0 0 0 0 0 0 0 0 1 V2000 0.4111 -1.0277 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.6166 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.2332 0.6166 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.4111 -0.2055 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.2332 -0.2055 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.2332 0.2055 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.4111 0.2055 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.6166 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.6166 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.2332 1.0277 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.4111 1.0277 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2 3 3 0 4 5 3 0 6 7 3 0 8 9 3 0 10 11 3 0 M CHG 8 2 -1 3 1 4 -1 5 1 6 -1 7 1 8 -1 9 1 M CHG 2 10 -1 11 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 Fe(CO)5 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011001 > ALDRICH > 195731 > FLUKA > 44950 > - > - > 16246002 $$$$ 11 5 0 0 0 0 0 0 0 0 1 V2000 0.4111 -1.0277 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.6166 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.2332 0.6166 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.4111 -0.2055 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.2332 -0.2055 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.2332 0.2055 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.4111 0.2055 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.6166 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.6166 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.2332 1.0277 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.4111 1.0277 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2 3 3 0 4 5 3 0 6 7 3 0 8 9 3 0 10 11 3 0 M CHG 8 2 -1 3 1 4 -1 5 1 6 -1 7 1 8 -1 9 1 M CHG 2 10 -1 11 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 Fe(CO)5 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011001 > ALDRICH > 481718 > FLUKA > 44950 > - > - > 16246002 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.6143 0.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 0.4727 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -0.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 0.1547 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 -0.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 Fe2O3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011008 > FLUKA > 44955 > - > - > - > - > 16246002 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0014 -3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 -3.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5602 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0798 -3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 -3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -4.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 -2.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 2 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009109 > FLUKA > 12360 > - > - > - > - > 16246002 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011013 > SIGMA-ALDRICH > 343161 > RIEDEL > 31239 > - > - > 16246002 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 6.5166 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -6.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -6.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 -5.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -9.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -9.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -9.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -8.0666 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 2 3 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 8 2 9 2 10 2 M RAD 2 11 2 12 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001434 > ALDRICH > 283630 > FLUKA > 94995 > - > - > 16246002 $$$$ 27 19 0 0 0 0 0 0 0 0 1 V2000 1.4638 -0.7854 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.8659 -0.7854 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.3701 -1.4417 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.7721 -1.4417 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.6135 -4.4333 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.6156 -4.9625 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.3635 -3.2479 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.3656 -3.7479 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.8635 -4.5271 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.8698 -5.0604 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.5919 -2.0948 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.9940 -2.0948 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.3039 -1.9969 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.9018 -1.9969 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2393 -0.7969 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.8372 -0.7969 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2393 -1.3448 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.8372 -1.3448 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.0831 -3.4250 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.0852 -4.0292 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.2087 -1.4667 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -1.4667 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -3.8417 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 11 12 3 0 0 0 0 1 2 3 0 0 0 0 13 14 3 0 0 0 0 15 16 3 0 0 0 0 3 4 3 0 0 0 0 17 18 3 0 0 0 0 5 6 3 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 7 8 3 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 21 1 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 9 10 3 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 21 27 1 0 0 0 0 M CHG 8 1 -1 2 1 3 -1 4 1 5 -1 6 1 7 -1 8 1 M CHG 8 9 -1 10 1 11 -1 12 1 13 -1 14 1 15 -1 16 1 M CHG 4 17 -1 18 1 19 -1 20 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00135617 > ALDRICH > 381411 > FLUKA > 44946 > - > - > 16246002 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 6.5166 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -6.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -6.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -6.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4705 -5.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -9.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -9.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -9.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -8.0666 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 6 8 2 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001432 > ALDRICH > 106860 > FLUKA > 01130 > - > - > 16246002 $$$$ 20 15 0 0 0 0 0 0 0 0 1 V2000 6.0666 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -7.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -8.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 -7.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -7.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -5.6833 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 -6.5083 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -5.6500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.2958 -5.9292 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.6083 -6.5542 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.4208 -6.8667 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.7042 -5.7417 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.7083 -5.4333 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.8292 -6.6167 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.8000 -6.2750 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 11 12 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 13 14 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 15 16 3 0 0 0 0 4 5 1 0 0 0 0 17 18 3 0 0 0 0 19 20 3 0 0 0 0 M CHG 8 13 -1 14 1 15 -1 16 1 17 -1 18 1 19 -1 20 1 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 2 9 2 10 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001436 > ALDRICH > 225487 > FLUKA > 29671 > - > - > 16246002 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -0.9023 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0773 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7477 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9023 -0.7734 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016096 > SIGMA-ALDRICH > 04241 > - > - > - > - > 16246002 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 2.8270 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -3.4625 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 -2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -4.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -4.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 -4.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -4.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 M RAD 8 1 2 5 2 6 2 7 2 8 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M STY 8 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP 7 SUP 8 SUP M STY 1 9 SUP M SLB 8 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 M SLB 1 9 9 M SAL 1 1 8 M SBL 1 2 9 10 M SMT 1 C• M SBV 1 9 -0.6000 -0.0100 M SBV 1 10 0.4000 0.2900 M SAL 2 1 5 M SBL 2 2 6 7 M SMT 2 C• M SBV 2 6 0.6600 0.2100 M SBV 2 7 0.3500 -0.2600 M SAL 3 1 9 M SBL 3 2 1 2 M SMT 3 C• M SBV 3 1 -0.6500 -0.2000 M SBV 3 2 -0.3500 0.2700 M SAL 4 1 10 M SBL 4 2 1 3 M SMT 4 C• M SBV 4 1 0.6500 0.2000 M SBV 4 3 -0.7000 0.1800 M SAL 5 1 6 M SBL 5 2 6 8 M SMT 5 C• M SBV 5 6 -0.6600 -0.2100 M SBV 5 8 0.6900 -0.1700 M SAL 6 1 11 M SBL 6 2 2 4 M SMT 6 C• M SBV 6 2 0.3500 -0.2700 M SBV 6 4 -0.6000 -0.0100 M SAL 7 1 12 M SBL 7 2 3 5 M SMT 7 C• M SBV 7 3 0.7000 -0.1800 M SBV 7 5 0.4000 0.2800 M SAL 8 1 7 M SBL 8 2 7 9 M SMT 8 C• M SBV 8 7 -0.3500 0.2600 M SBV 8 9 0.6000 0.0100 M SAL 9 1 13 M SBL 9 2 4 5 M SMT 9 C• M SBV 9 4 0.6000 0.0100 M SBV 9 5 -0.4000 -0.2800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701501 > ALDRICH > 442658 > - > - > - > - > 16246002 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 5.5167 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -6.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -6.1042 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 1 1 0 0 0 0 16 8 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 7 1 0 0 0 0 10 7 1 0 0 0 0 9 5 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 2 9 2 10 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01862457 > ALDRICH > 562416 > - > - > - > - > 16246002 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.3901 -0.5393 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 1.3084 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.4496 1.5977 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.8660 0.9487 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.5025 1.3495 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.0410 0.9546 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 1.2993 1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 2.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 -2.0002 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.6214 -1.7109 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.0378 -2.3599 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.3306 -1.9591 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.2129 -2.3540 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 M RAD 1 2 2 M RAD 1 3 2 M RAD 1 4 2 M RAD 1 5 2 M RAD 1 6 2 M RAD 1 9 2 M RAD 1 10 2 M RAD 1 11 2 M RAD 1 12 2 M RAD 1 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040878 > ALDRICH > 335061 > - > - > - > - > 16246002 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 FeCl2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011004 > ALDRICH > 450944 > - > - > - > - > 16246002 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 3.0317 -2.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 -2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -3.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 -2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -3.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 -2.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -5.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -4.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -6.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -5.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -4.2458 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 2 4 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 8 2 9 2 10 2 M RAD 2 11 2 12 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059071 > ALDRICH > 484350 > - > - > - > - > 16246002 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 6.5166 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -6.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 -5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9708 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -9.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -9.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -9.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -8.0666 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 1 6 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 10 2 11 2 12 2 M RAD 2 13 2 14 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001435 > ALDRICH > 325236 > - > - > - > - > 16246002 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 2.8301 -2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -2.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -2.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 -2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -1.9167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 -4.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -4.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -4.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 -4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.4333 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 1 1 0 0 0 0 6 13 2 0 0 0 0 14 15 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 7 8 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 14 2 15 2 16 2 M RAD 2 17 2 18 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09842733 > ALDRICH > 681563 > - > - > - > - > 16246002 $$$$ 52 45 0 0 0 0 0 0 0 0 1 V2000 -3.8181 0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2931 0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 0.6658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -0.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 1.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 0.6658 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1365 -2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 -2.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -2.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -3.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -3.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 -4.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -1.1931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -1.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -1.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -0.3682 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8181 0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2931 0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 0.6658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 -0.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 1.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 0.6658 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6178 0.6420 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 -0.6257 2.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 3.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 2.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 3.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 2.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 2.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 3.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 3.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 4.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 3.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 4.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 4.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 4.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 3.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 4.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 3.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 3 5 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 4 6 1 0 0 0 2 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 1 8 1 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 14 16 2 0 0 0 13 16 1 0 0 0 13 17 2 0 0 0 15 17 1 0 0 0 13 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 12 19 1 0 0 0 23 25 1 0 0 0 23 26 2 0 0 0 25 27 2 0 0 0 24 27 1 0 0 0 24 28 2 0 0 0 26 28 1 0 0 0 24 29 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 23 30 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799557 > ALDRICH > 462861 > - > - > - > - > 16246002 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.9109 0.2852 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 2.5462 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.0701 2.8355 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.4865 2.1864 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.1181 2.5872 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.6616 2.1923 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.5319 -2.0515 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.6405 -1.7622 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.0569 -2.4112 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.3116 -2.0105 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.2319 -2.4053 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 1.1366 -2.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -2.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 -2.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M RAD 1 2 2 M RAD 1 3 2 M RAD 1 4 2 M RAD 1 5 2 M RAD 1 6 2 M RAD 1 7 2 M RAD 1 8 2 M RAD 1 9 2 M RAD 1 10 2 M RAD 1 11 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00058729 > ALDRICH > 469025 > - > - > - > - > 16246002 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.6416 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 -4.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 -7.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -8.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -6.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.7208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 9 14 1 0 0 0 0 1 6 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 7 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001424 > ALDRICH > 106879 > - > - > - > - > 16246002 $$$$ 26 26 0 0 0 0 0 0 0 0 1 V2000 6.1711 -2.6282 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 6.1711 -3.2282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -2.9797 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -2.2768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1711 -2.0282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 -3.0525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 -2.4729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 -5.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -4.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 -4.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -3.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 -4.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -4.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -4.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -4.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 -5.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 -4.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 -4.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 -3.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -3.0250 0.0000 Fe 0 3 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 20 15 1 0 0 0 0 1 3 1 0 0 0 0 14 13 1 0 0 0 0 13 21 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 14 15 2 0 0 0 0 1 6 1 0 0 0 0 15 16 1 0 0 0 0 1 7 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 20 21 2 0 0 0 0 1 2 1 0 0 0 0 21 22 1 0 0 0 0 8 9 1 0 0 0 0 22 23 2 0 0 0 0 8 10 1 0 0 0 0 23 24 1 0 0 0 0 9 11 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 1 -1 26 1 M RAD 5 8 2 9 2 10 2 11 2 12 2 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____484199 > ALDRICH > 484199 > - > - > - > - > 16246002 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 FeCl2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011004 > ALDRICH > 372870 > - > - > - > - > 16246002 $$$$ 70 79 0 0 0 0 0 0 0 0 1 V2000 9.3625 -11.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -12.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -10.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -11.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -10.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -12.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1875 -11.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -10.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -12.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -12.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -10.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -11.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -15.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -15.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 -15.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -14.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 -14.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -14.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -16.6332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 -15.8052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 -15.8113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 -14.1654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 -14.1593 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 -7.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 -7.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -7.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 -8.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -8.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 -8.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -6.3302 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -7.1767 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 -7.1334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5516 -8.7791 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -8.8224 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 -9.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -11.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -12.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -10.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -11.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -10.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -12.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -11.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -10.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -12.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -12.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -10.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -11.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -11.4625 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -10.5917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9708 -12.3667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 -9.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -10.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -12.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -13.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -10.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -9.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -12.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -13.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -12.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -13.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -9.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -12.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -9.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -13.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -9.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -11.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35 29 1 0 0 0 0 36 28 1 0 0 0 0 30 28 1 0 0 0 0 12 4 1 0 0 0 0 14 13 1 0 0 0 0 15 13 2 0 0 0 0 16 17 2 0 0 0 0 17 15 1 0 0 0 0 18 14 2 0 0 0 0 19 13 1 0 0 0 0 20 15 1 0 0 0 0 21 14 1 0 0 0 0 22 18 1 0 0 0 0 23 17 1 0 0 0 0 24 16 1 0 0 0 0 38 37 1 0 0 0 0 39 37 2 0 0 0 0 40 41 2 0 0 0 0 41 39 1 0 0 0 0 42 38 2 0 0 0 0 43 37 1 0 0 0 0 44 39 1 0 0 0 0 45 38 1 0 0 0 0 46 42 1 0 0 0 0 47 41 1 0 0 0 0 48 40 1 0 0 0 0 42 40 1 0 0 0 0 18 16 1 0 0 0 0 6 4 1 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 26 25 1 0 0 0 0 27 25 2 0 0 0 0 28 29 2 0 0 0 0 29 27 1 0 0 0 0 30 26 2 0 0 0 0 31 25 1 0 0 0 0 32 27 1 0 0 0 0 33 26 1 0 0 0 0 34 30 1 0 0 0 0 50 49 1 0 0 0 0 51 49 1 0 0 0 0 52 50 1 0 0 0 0 53 50 1 0 0 0 0 54 51 1 0 0 0 0 55 51 1 0 0 0 0 48 53 1 0 0 0 0 36 52 1 0 0 0 0 24 55 2 0 0 0 0 12 54 2 0 0 0 0 56 60 2 0 0 0 0 57 61 2 0 0 0 0 58 36 2 0 0 0 0 59 48 2 0 0 0 0 60 24 1 0 0 0 0 61 12 1 0 0 0 0 62 53 2 0 0 0 0 63 54 1 0 0 0 0 64 55 1 0 0 0 0 65 52 2 0 0 0 0 66 59 1 0 0 0 0 67 58 1 0 0 0 0 68 60 1 0 0 0 0 69 61 1 0 0 0 0 70 49 1 0 0 0 0 63 64 2 0 0 0 0 62 65 1 0 0 0 0 57 58 1 0 0 0 0 59 56 1 0 0 0 0 68 66 2 0 0 0 0 67 69 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012151 > ALDRICH > 252913 > FLUKA > 87638 > - > - > 16246002 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.6416 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 -4.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.7208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001430 > ALDRICH > 106887 > FLUKA > 46264 > - > - > 16246002 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 0.0292 -2.5333 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 -0.8667 -1.0625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.0417 -1.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -1.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 M CHG 3 1 2 3 -1 6 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011014 > SIGMA-ALDRICH > 12353 > - > - > - > - > 16246002 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 6.5958 -4.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -4.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -5.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -4.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 -7.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -8.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 -7.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 -7.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -7.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -6.4750 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068572 > ALDRICH > 335053 > - > - > - > - > 16246002 $$$$ 50 59 0 0 0 0 0 0 0 0 1 V2000 9.3625 -11.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -12.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -10.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -11.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -10.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -12.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -11.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -15.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -15.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 -15.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -14.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 -14.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -14.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 -7.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 -7.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -7.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 -8.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -8.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 -8.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 -9.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -11.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -12.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -10.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -11.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -10.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -12.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -11.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -11.4625 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -10.5917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9708 -12.3667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 -9.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -10.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -12.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -13.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -10.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -9.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -12.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -13.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -12.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -13.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -9.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -12.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -9.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -13.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -9.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -11.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23 22 1 0 0 0 0 24 22 2 0 0 0 0 25 26 2 0 0 0 0 26 24 1 0 0 0 0 27 23 2 0 0 0 0 28 25 1 0 0 0 0 27 25 1 0 0 0 0 13 11 1 0 0 0 0 6 4 1 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 16 15 1 0 0 0 0 17 15 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 20 18 1 0 0 0 0 7 4 1 0 0 0 0 9 8 1 0 0 0 0 10 8 2 0 0 0 0 11 12 2 0 0 0 0 12 10 1 0 0 0 0 13 9 2 0 0 0 0 14 11 1 0 0 0 0 30 29 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 30 1 0 0 0 0 34 31 1 0 0 0 0 35 31 1 0 0 0 0 28 33 1 0 0 0 0 21 32 1 0 0 0 0 14 35 2 0 0 0 0 7 34 2 0 0 0 0 36 40 2 0 0 0 0 37 41 2 0 0 0 0 38 21 2 0 0 0 0 39 28 2 0 0 0 0 40 14 1 0 0 0 0 41 7 1 0 0 0 0 42 33 2 0 0 0 0 43 34 1 0 0 0 0 44 35 1 0 0 0 0 45 32 2 0 0 0 0 46 39 1 0 0 0 0 47 38 1 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 29 1 0 0 0 0 43 44 2 0 0 0 0 42 45 1 0 0 0 0 37 38 1 0 0 0 0 39 36 1 0 0 0 0 48 46 2 0 0 0 0 47 49 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012152 > FLUKA > 88080 > - > - > - > - > 16246002 $$$$ 11 8 0 0 0 0 0 0 0 0 1 V2000 4.0166 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -5.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -5.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -6.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -6.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -7.4291 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -7.8375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -8.1500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.8000 -8.3708 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.3917 -8.1500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.3875 -8.9750 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 3 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 10 11 3 0 0 0 0 M CHG 4 8 -1 9 1 10 -1 11 1 M RAD 5 1 2 2 2 3 2 4 2 5 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001437 > ALDRICH > 251119 > - > - > - > - > 16246002 $$$$ 18 13 0 0 0 0 0 0 0 0 1 V2000 5.2708 -8.3375 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.0417 -8.5958 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.4875 -8.3666 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.5834 -8.5833 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.9375 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 -6.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -6.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -6.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -6.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -7.9292 0.0000 Fe 0 3 0 0 0 0 0 0 0 0 0 0 4.5167 -9.0208 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.5125 -9.8458 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.9124 -6.9592 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.8736 -6.1293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7635 -6.9293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9510 -7.7833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 -6.9950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 4 3 0 0 0 0 5 6 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 1 2 3 0 0 0 0 14 18 1 0 0 0 0 M CHG 8 1 -1 2 1 3 -1 4 1 11 1 12 -1 13 1 14 -1 M RAD 5 5 2 6 2 8 2 9 2 10 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013293 > ALDRICH > 291064 > - > - > - > - > 16246002 $$$$ 27 12 0 0 0 0 0 0 0 0 1 V2000 -1.9169 1.8720 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 2.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 2.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 3.5163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 2.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 0.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 2.3876 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.2922 2.1241 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.0206 0.7978 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.3409 0.1905 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.7039 -1.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -1.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -2.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -3.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -0.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -3.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -2.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 6 1 0 1 8 1 0 1 10 1 0 1 12 1 0 2 3 3 0 4 5 3 0 6 7 3 0 8 9 3 0 10 11 3 0 12 13 3 0 M CHG 5 1 -4 14 1 15 1 16 1 17 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149274 > SIGMA-ALDRICH > 13425 > - > - > - > - > 16246002 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2478 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -1.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 3 11 2 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A______44953 > ALDRICH > 44953 > - > - > - > - > 16246002 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.2055 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 FeCl3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011005 > SIGMA-ALDRICH > F7134 > ALDRICH > 451649 > FLUKA > 44943 > 16246002 $$$$ 15 10 0 0 0 0 0 0 0 0 1 V2000 4.0198 -3.1396 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 -3.4958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -3.4958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -3.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -3.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 -3.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 -3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4525 -3.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9703 -3.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -2.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -2.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 -2.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3900 -2.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9078 -2.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192233 > ALDRICH > 399965 > - > - > - > - > 16246002 $$$$ 27 19 0 0 0 0 0 0 0 0 1 V2000 7.3625 -4.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -3.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -4.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -5.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -5.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -5.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -5.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -6.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -6.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -6.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -4.3083 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 4.1458 -4.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -4.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -5.7977 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1207 -6.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -6.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -5.3101 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3345 -5.2414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1765 -5.8311 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6457 -6.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 -6.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 -5.2768 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8595 -5.2747 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 6 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 7 8 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 8 9 1 0 0 0 0 23 24 2 0 0 0 0 1 2 1 0 0 0 0 23 25 2 0 0 0 0 10 11 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 M CHG 5 13 2 21 -1 22 -1 26 -1 27 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149220 > ALDRICH > 414913 > FLUKA > 44932 > - > - > 16246002 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 0.0965 0.6800 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 1.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8604 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -1.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 10 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 13 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000020 > ALDRICH > F300 > FLUKA > 44920 > - > - > 16246002 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 0.0965 0.6800 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -1.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 1.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 4.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8604 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -1.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 10 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 13 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000020 > ALDRICH > 517003 > FLUKA > 44920 > - > - > 16246002 $$$$ 22 17 0 0 0 0 0 0 0 0 1 V2000 2.6210 -3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -4.0846 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 3.8451 -4.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 -3.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 -2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -2.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -4.9958 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -5.3375 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.9292 -5.7458 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.4875 -5.7125 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.4833 -6.5375 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2667 -5.3083 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.8500 -5.8917 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.8917 -4.1833 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 6.8875 -3.3583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -5.0083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -3.6208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -3.7708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -4.5958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -4.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 10 11 3 0 0 0 0 3 4 2 0 0 0 0 12 13 3 0 0 0 0 4 5 1 0 0 0 0 14 15 3 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 16 17 1 0 0 0 0 2 1 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 5 7 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 7 8 1 0 0 0 0 16 22 1 0 0 0 0 M CHG 8 2 1 10 -1 11 1 12 -1 13 1 14 -1 15 1 16 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064597 > ALDRICH > 268739 > - > - > - > - > 16246002 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 6.5166 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -6.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -6.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -6.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4705 -5.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7403 -7.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3538 -8.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1389 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3069 -7.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 -6.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -9.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -9.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -9.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -8.0666 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 1 6 1 0 0 0 0 11 12 1 0 0 0 0 6 7 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 6 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 1 2 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 14 2 15 2 16 2 M RAD 2 17 2 18 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001431 > ALDRICH > 349585 > - > - > - > - > 16246002 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.6416 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 -4.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 -7.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -8.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -6.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.7208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 9 14 1 0 0 0 0 1 6 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 7 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001423 > ALDRICH > 46267 > - > - > - > - > 16246002 $$$$ 15 12 0 0 0 0 0 0 0 0 1 V2000 9.6917 -23.1292 0.0000 Fe 0 6 0 0 0 0 0 0 0 0 0 0 8.9875 -23.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -23.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0542 -22.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -23.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -22.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5208 -23.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -23.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 -24.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4417 -21.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -24.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -21.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1542 -23.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7750 -23.8792 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 11.7542 -22.3417 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 2 3 0 0 0 0 9 3 3 0 0 0 0 10 4 3 0 0 0 0 11 5 3 0 0 0 0 12 6 3 0 0 0 0 13 7 2 0 0 0 0 M CHG 3 1 -2 14 1 15 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003506 > SIGMA-ALDRICH > 13451 > FLUKA > 71780 > - > - > 16246002 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.6333 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -2.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -3.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -2.5659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3243 -1.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -3.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -5.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 -6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -5.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -5.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3901 -5.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -4.4000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013752 > ALDRICH > 369268 > - > - > - > - > 16246002 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 5.6416 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 -4.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.7208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001429 > ALDRICH > 122459 > - > - > - > - > 16246002 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 5.6416 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.7208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 4 5 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 2 9 2 10 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001427 > ALDRICH > F408 > FLUKA > 46260 > RIEDEL > 62603 > 16246002 $$$$ 17 12 0 0 0 0 0 0 0 0 1 V2000 -2.9863 0.3831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 1.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 0.3831 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8113 0.3831 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0645 0.5980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 1.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -0.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 0.5980 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7605 0.5980 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9863 0.5120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 1.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -0.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 0.5120 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1613 0.5120 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2631 -1.4230 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 1.5299 -1.1652 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011007 > SIGMA-ALDRICH > 12358 > - > - > - > - > 16246002 $$$$ 17 12 0 0 0 0 0 0 0 0 1 V2000 -2.9863 0.3831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 1.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 0.3831 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8113 0.3831 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0645 0.5980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 1.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -0.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 0.5980 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7605 0.5980 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9863 0.5120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 1.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -0.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 0.5120 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1613 0.5120 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2631 -1.4230 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 1.5299 -1.1652 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011007 > SIGMA-ALDRICH > 307718 > - > - > - > - > 16246002 $$$$ 13 4 0 0 0 0 0 0 0 0 1 V2000 1.5411 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 1.1201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0997 -2.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 0.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -0.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 1.1201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 1.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 0.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 1.1201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8872 -0.3409 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 4.0648 2.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 8 10 2 0 8 11 1 0 2 8 1 0 M CHG 3 2 -1 11 -1 12 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149719 > SIGMA-ALDRICH > 215422 > - > - > - > - > 16246002 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.6416 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 -4.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -7.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 -7.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -8.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -6.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.7208 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 9 14 1 0 0 0 0 1 6 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 7 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 9 2 10 2 11 2 M RAD 2 12 2 13 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001423 > ALDRICH > 106895 > - > - > - > - > 16246002 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 6.0167 -6.0875 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -7.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -4.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -6.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 8 1 0 0 0 0 15 14 1 0 0 0 0 12 13 1 0 0 0 0 M RAD 8 4 2 5 2 8 2 9 2 10 2 11 2 12 2 13 2 M RAD 2 14 2 15 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02091688 > ALDRICH > 372625 > - > - > - > - > 16246002 $$$$ 22 9 0 0 0 0 0 0 0 0 1 V2000 2.1225 2.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 2.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 1.6600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 2.0725 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7990 1.6600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 2.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 -0.2048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7990 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 0.7233 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 -4.2279 -2.8947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 -2.4822 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7990 -2.8947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 -1.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -1.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 1.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 -2.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149708 > SIGMA-ALDRICH > 216828 > ALDRICH > 254223 > RIEDEL > 12335 > 16246002 $$$$ 22 9 0 0 0 0 0 0 0 0 1 V2000 2.1225 2.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 2.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 1.6600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 2.0725 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7990 1.6600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 2.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 -0.2048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7990 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 0.7233 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 -4.2279 -2.8947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 -2.4822 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7990 -2.8947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5135 -1.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -1.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 1.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 -2.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149708 > SIGMA-ALDRICH > F3002 > ALDRICH > 254223 > RIEDEL > 12335 > 16246002 $$$$ 10 3 0 0 0 0 0 0 0 0 1 V2000 -2.7974 -0.1590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 0.2535 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -0.1590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 1.0757 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 0.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 -0.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 1.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149712 > SIGMA-ALDRICH > F2877 > FLUKA > 29548 > RIEDEL > 12319 > 16246002 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.2055 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 FeCl3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011005 > SIGMA-ALDRICH > 12321 > ALDRICH > 451649 > FLUKA > 44943 > 16246002 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 4.3042 -5.0917 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -5.0917 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044636 > FLUKA > 31239 > - > - > - > - > 16246002 $$$$ 10 3 0 0 0 0 0 0 0 0 1 V2000 -2.7974 -0.1590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 0.2535 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -0.1590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 1.0757 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 0.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 -0.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 1.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149712 > SIGMA-ALDRICH > 236489 > FLUKA > 29548 > RIEDEL > 12319 > 16246002 $$$$ 16 12 0 0 0 0 0 0 0 0 1 V2000 5.4908 -3.2771 0.0000 Fe 0 7 0 0 0 0 0 0 0 0 0 0 5.1158 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -4.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 -2.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 -3.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 -3.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 -4.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 -4.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -2.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 -1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -3.1875 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 7.9510 -3.0312 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 6.7969 -5.0896 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 5 8 3 0 0 0 0 3 9 3 0 0 0 0 6 10 3 0 0 0 0 7 11 3 0 0 0 0 2 12 3 0 0 0 0 4 13 3 0 0 0 0 M CHG 4 1 -3 14 1 15 1 16 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011392 > SIGMA-ALDRICH > 244023 > FLUKA > 60310 > RIEDEL > 12643 > 16246002 $$$$ 16 12 0 0 0 0 0 0 0 0 1 V2000 5.4908 -3.2771 0.0000 Fe 0 7 0 0 0 0 0 0 0 0 0 0 5.1158 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -4.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 -2.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 -3.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 -3.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 -4.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 -4.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -2.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 -1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -3.1875 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 7.9510 -3.0312 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 6.7969 -5.0896 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 5 8 3 0 0 0 0 3 9 3 0 0 0 0 6 10 3 0 0 0 0 7 11 3 0 0 0 0 2 12 3 0 0 0 0 4 13 3 0 0 0 0 M CHG 4 1 -3 14 1 15 1 16 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011392 > SIGMA-ALDRICH > 393517 > FLUKA > 60310 > RIEDEL > 12643 > 16246002 $$$$ 7 2 0 0 0 0 0 0 0 0 1 V2000 -3.1752 -0.0516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 0.3609 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -0.0516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 -0.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 -1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149709 > FLUKA > 44936 > - > - > - > - > 16246002 $$$$ 20 12 0 0 0 0 0 0 0 0 1 V2000 -2.0311 -0.1891 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 1.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 0.6359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -1.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -1.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 -1.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 1.5813 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.9768 0.4211 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.9768 -0.6531 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1.0197 -1.6414 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.7725 1.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 0.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 7 8 3 0 0 0 2 9 3 0 0 0 4 10 3 0 0 0 5 11 3 0 0 0 3 12 3 0 0 0 6 13 3 0 0 0 M CHG 1 1 -4 M CHG 1 14 1 M CHG 1 15 1 M CHG 1 16 1 M CHG 1 17 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167023 > SIGMA-ALDRICH > P3289 > FLUKA > 60290 > RIEDEL > 12639 > 16246002 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 9.7000 -4.1833 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 10.4875 -3.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0358 -3.3685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3358 -3.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3348 -2.8507 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.9327 -2.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0358 -2.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1407 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7959 -3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4927 -3.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0927 -3.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 -5.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8085 -5.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1038 -5.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1059 -5.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5038 -5.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 2 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 4 3 1 0 0 0 0 M RAD 8 2 2 8 2 9 2 10 2 11 2 12 2 13 2 14 2 M RAD 2 15 2 16 2 M STY 8 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP 7 SUP 8 SUP M STY 1 9 SUP M SLB 8 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 M SLB 1 9 9 M SAL 1 1 11 M SBL 1 2 13 14 M SMT 1 C• M SBV 1 13 -0.6000 -0.0100 M SBV 1 14 0.3900 0.2900 M SAL 2 1 8 M SBL 2 2 10 11 M SMT 2 C• M SBV 2 10 0.6600 0.2000 M SBV 2 11 0.3600 -0.2700 M SAL 3 1 12 M SBL 3 2 5 6 M SMT 3 C• M SBV 3 5 -0.6500 -0.2100 M SBV 3 6 -0.3500 0.2500 M SAL 4 1 13 M SBL 4 2 5 7 M SMT 4 C• M SBV 4 5 0.6500 0.2100 M SBV 4 7 -0.7000 0.1800 M SAL 5 1 9 M SBL 5 2 10 12 M SMT 5 C• M SBV 5 10 -0.6600 -0.2000 M SBV 5 12 0.6900 -0.1700 M SAL 6 1 14 M SBL 6 2 6 8 M SMT 6 C• M SBV 6 6 0.3500 -0.2500 M SBV 6 8 -0.6000 0.0000 M SAL 7 1 15 M SBL 7 2 7 9 M SMT 7 C• M SBV 7 7 0.7000 -0.1800 M SBV 7 9 0.4000 0.2800 M SAL 8 1 10 M SBL 8 2 11 13 M SMT 8 C• M SBV 8 11 -0.3600 0.2700 M SBV 8 13 0.6000 0.0100 M SAL 9 1 16 M SBL 9 2 8 9 M SMT 9 C• M SBV 9 8 0.6000 0.0000 M SBV 9 9 -0.4000 -0.2800 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01074444 > ALDRICH > 698547 > - > - > - > - > 16246002 $$$$