9 7 0 0 0 0 0 0 0 0 1 V2000 -1.4471 -0.0011 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 -0.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -0.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3779 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 0.4372 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 0.4372 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 2 3 M SBL 1 1 1 M SMT 1 OCH3 M SBV 1 1 -7.6223 4.6918 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 4 5 M SBL 2 1 3 M SMT 2 ^OCH3 M SBV 2 3 -8.6903 4.8974 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 6 7 M SBL 3 1 5 M SMT 3 OCH3 M SBV 3 5 -7.6211 5.5161 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 8 9 M SMT 4 CuI M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00034815 > ALDRICH > 338907 > FLUKA > 61196 > - > - > 16245043 $$$$ 8 5 0 0 0 0 0 0 0 0 1 V2000 -0.7154 -1.5376 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5376 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -2.2496 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8071 -2.6978 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 1.1265 1.9858 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 2.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 6 7 1 0 6 8 1 0 M CHG 3 1 -1 4 -1 5 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 1 2 3 4 5 6 7 8 M SMT 1 CuCO3 • Cu(OH)2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010976 > SIGMA-ALDRICH > 12830 > - > - > - > - > 16245043 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CuCl2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010972 > ALDRICH > 203149 > RIEDEL > 12826 > - > - > 16245043 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 CuCl2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010972 > ALDRICH > 222011 > RIEDEL > 12826 > - > - > 16245043 $$$$ 9 4 0 0 0 0 0 0 0 0 1 V2000 5.7692 -0.6326 0.0000 Cu 0 6 0 0 0 0 0 0 0 0 0 0 5.7772 -1.2244 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -0.0428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -0.6236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 -0.6416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -1.4046 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7049 -1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7043 0.0954 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M CHG 3 1 -2 6 1 9 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150384 > SIGMA-ALDRICH > 12801 > ALDRICH > 388556 > FLUKA > 00634 > 16245043 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.5759 -0.1505 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -0.1505 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 0.2055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CuBr M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 3 4 5 M SMT 2 CH3SCH3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043295 > ALDRICH > 230502 > FLUKA > 61166 > - > - > 16245043 $$$$ 20 14 0 0 0 0 0 0 0 0 1 V2000 4.0788 -2.9208 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 3.2538 -2.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -2.0959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 -2.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -2.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 -2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -3.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 -4.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 -3.0693 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 8.2087 -2.6568 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -2.6568 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 -3.8943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 -2.2444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -3.4818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 -3.4818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M CHG 2 1 1 14 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064810 > ALDRICH > 346276 > - > - > - > - > 16245043 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CuCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010971 > SIGMA-ALDRICH > 224332 > ALDRICH > 229628 > FLUKA > 61169 > 16245043 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 -2.4922 0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 0.1676 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 0.1676 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -0.5801 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 6 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044868 > FLUKA > 61180 > - > - > - > - > 16245043 $$$$ 2 0 0 0 0 0 0 0 0 0 1 V2000 -0.7500 0.0000 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 0.7500 0.0000 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010978 > SIGMA-ALDRICH > 03140 > ALDRICH > 205540 > FLUKA > 61195 > 16245043 $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 -0.0000 -0.5354 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 0.9026 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 3 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 2 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 2 1 0 0 0 4 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 4 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 21 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 24 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093653 > ALDRICH > 512494 > - > - > - > - > 16245043 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 4.1739 -6.3046 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 -5.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 -6.2917 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010974 > SIGMA-ALDRICH > 12841 > ALDRICH > 678945 > - > - > 16245043 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 6.9000 -2.7792 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9875 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9875 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7125 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7375 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 1 1 0 0 0 0 6 5 2 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 6 1 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 15 9 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000016 > FLUKA > 61150 > - > - > - > - > 16245043 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -2.3153 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 1.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 0.4340 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149570 > SIGMA-ALDRICH > 217557 > - > - > - > - > 16245043 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -2.3153 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 1.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 0.4340 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149570 > SIGMA-ALDRICH > C5893 > - > - > - > - > 16245043 $$$$ 10 8 0 0 0 0 0 0 0 0 1 V2000 -2.3153 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 1.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 0.4340 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149570 > SIGMA-ALDRICH > 25038 > - > - > - > - > 16245043 $$$$ 5 2 0 0 0 0 0 0 0 0 1 V2000 -1.7143 -0.5887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -0.1762 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -0.5887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 0.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -0.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 CuCl2 • 2H2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149674 > SIGMA-ALDRICH > 307483 > ALDRICH > 467847 > - > - > 16245043 $$$$ 5 2 0 0 0 0 0 0 0 0 1 V2000 -1.7143 -0.5887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -0.1762 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -0.5887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 0.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -0.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 CuCl2 • 2H2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149674 > SIGMA-ALDRICH > 12825 > ALDRICH > 467847 > - > - > 16245043 $$$$ 21 14 0 0 0 0 0 0 0 0 1 V2000 -2.3375 0.1919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -0.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 0.1919 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5125 0.1919 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9703 -0.7964 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 0.1299 0.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 0.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 0.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 1.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 2.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 1.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -2.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -1.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -2.1915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -0.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 -0.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 0.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 0.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 0.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 6 16 17 18 19 20 21 M SMT 1 CuSO4 • 5H2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149681 > SIGMA-ALDRICH > 209198 > ALDRICH > 469130 > - > - > 16245043 $$$$ 33 22 0 0 0 0 0 0 0 0 1 V2000 -4.9328 -2.2208 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 -3.1191 4.2160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4047 4.6285 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4047 5.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 4.2174 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0456 -2.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -2.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -2.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 -1.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0091 -5.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 -5.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4356 -5.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -0.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 -0.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 -0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 0.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4356 3.8722 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.7211 4.2847 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.7211 5.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0091 3.8736 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.3496 1.2081 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.6351 1.6206 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.6351 2.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9232 1.2096 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7949 1.2511 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0805 1.6636 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0805 2.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 1.2525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.3703 -2.5215 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 2 0 22 24 1 0 25 26 1 0 26 27 2 0 26 28 1 0 29 30 1 0 30 31 2 0 30 32 1 0 M CHG 8 1 2 2 -1 3 1 5 -1 21 -1 22 1 24 -1 25 -1 M CHG 6 26 1 28 -1 29 -1 30 1 32 -1 33 2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 3 31 32 33 M SMT 1 Cu(NO3)2 • 2.5 H2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02253001 > SIGMA-ALDRICH > 223395 > - > - > - > - > 16245043 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CuO M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010979 > SIGMA-ALDRICH > 310433 > - > - > - > - > 16245043 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.7500 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010969 > SIGMA-ALDRICH > 02116 > ALDRICH > 254185 > FLUKA > 61163 > 16245043 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0016 0.3738 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -0.3738 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 -0.3738 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010970 > SIGMA-ALDRICH > 02115 > ALDRICH > 221775 > FLUKA > 61165 > 16245043 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064893 > ALDRICH > 89025 > - > - > - > - > 16245043 $$$$ 14 11 0 0 0 0 0 0 0 0 1 V2000 -1.4649 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 1.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 -1.5949 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6250 1.0249 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4349 -0.3449 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 -1.4649 -0.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150650 > FLUKA > 61243 > - > - > - > - > 16245043 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CuCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010971 > SIGMA-ALDRICH > 256528 > ALDRICH > 229628 > FLUKA > 61169 > 16245043 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CuCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010971 > SIGMA-ALDRICH > 212946 > ALDRICH > 229628 > FLUKA > 61169 > 16245043 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 4.4844 -3.1417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4844 -2.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -3.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -3.1729 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.9924 -2.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -3.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5549 -3.1417 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 6.3245 -3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 -3.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8844 -3.7396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -3.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 -2.5437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 -3.1729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5903 -3.7708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -3.1729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 -2.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 7 1 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 G 10 1 CF3 G 14 4 CF3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 4 10 11 12 13 M SBL 1 1 4 M SMT 1 CF3 M SBV 1 4 0.6000 0.0000 M SAL 2 4 14 15 16 17 M SBL 2 1 12 M SMT 2 CF3 M SBV 2 12 -0.5900 0.0000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00077492 > ALDRICH > 283673 > FLUKA > 61249 > - > - > 16245043 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CuO M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010979 > SIGMA-ALDRICH > 241741 > - > - > - > - > 16245043 $$$$ 64 68 0 0 0 0 0 0 0 0 1 V2000 1.3875 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2042 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.4708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1708 -1.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6875 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0042 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -1.4708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0333 -1.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5167 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.6667 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 7.0375 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 -0.5825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9362 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -0.5825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3673 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 -2.0700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0786 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 0.4531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0673 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0692 0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -2.0706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4767 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -2.0706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8792 -2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -1.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -2.0700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6466 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 0.4531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1350 0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -3.8125 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.9667 -4.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -3.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -3.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -3.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 23 35 2 0 0 0 0 35 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 23 1 0 0 0 0 5 34 1 0 0 0 0 34 22 1 0 0 0 0 8 36 1 0 0 0 0 1 2 1 0 0 0 0 36 37 1 0 0 0 0 1 3 2 0 0 0 0 36 38 1 0 0 0 0 3 4 1 0 0 0 0 25 39 1 0 0 0 0 4 5 1 0 0 0 0 39 40 1 0 0 0 0 5 2 1 0 0 0 0 39 41 1 0 0 0 0 4 6 1 0 0 0 0 35 42 1 0 0 0 0 2 7 1 0 0 0 0 42 43 1 0 0 0 0 7 8 2 0 0 0 0 42 44 1 0 0 0 0 8 9 1 0 0 0 0 29 45 1 0 0 0 0 9 10 2 0 0 0 0 45 46 1 0 0 0 0 10 11 1 0 0 0 0 45 47 1 0 0 0 0 11 12 2 0 0 0 0 33 48 1 0 0 0 0 12 7 1 0 0 0 0 48 49 1 0 0 0 0 6 13 2 0 0 0 0 48 50 1 0 0 0 0 13 14 1 0 0 0 0 17 51 1 0 0 0 0 14 15 2 0 0 0 0 51 52 1 0 0 0 0 15 16 1 0 0 0 0 51 53 1 0 0 0 0 16 17 2 0 0 0 0 13 54 1 0 0 0 0 17 6 1 0 0 0 0 54 55 1 0 0 0 0 18 19 1 0 0 0 0 54 56 1 0 0 0 0 18 20 2 0 0 0 0 12 57 1 0 0 0 0 20 21 1 0 0 0 0 57 58 1 0 0 0 0 21 22 1 0 0 0 0 57 59 1 0 0 0 0 22 19 1 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 60 64 1 0 0 0 0 G 60 0 BF4- M CHG 2 34 1 60 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 60 61 62 63 64 M SMT 1 BF4- M END > (C) 2008 SIGMA-ALDRICH CO. > A_____696250 > ALDRICH > 696250 > - > - > - > - > 16245043 $$$$ 31 33 0 0 0 0 0 0 0 0 1 V2000 -0.8202 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 0.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -0.4457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 -1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 2.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 1.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 -0.1743 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -0.9685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 1 0 4 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 6 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 6 1 0 13 18 1 0 12 19 1 0 18 20 1 0 18 21 1 0 19 22 1 0 19 23 1 0 17 24 1 0 24 25 1 0 24 26 1 0 8 27 1 0 27 28 1 0 27 29 1 0 5 30 2 0 30 31 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 24 25 26 M SBL 1 1 26 M SMT 1 i-Pr M SBV 1 26 -0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 27 28 29 M SBL 2 1 29 M SMT 2 i-Pr M SBV 2 29 -0.4111 0.7120 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 30 31 M SBL 3 1 32 M SMT 3 CuCl M SBV 3 32 -0.7969 0.2135 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09264276 > ALDRICH > 696307 > - > - > - > - > 16245043 $$$$ 18 12 0 0 0 0 0 0 0 0 1 V2000 5.5820 -3.1250 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 7.1195 -3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3195 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -3.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -1.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -4.4888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -5.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 -5.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -1.7470 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.5161 -2.3450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9182 -1.7470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 -1.1491 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 -1.7470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 M CHG 2 1 1 14 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD09265110 > ALDRICH > 677892 > - > - > - > - > 16245043 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.6580 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -0.1861 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 6 5 1 0 6 7 2 0 6 8 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 OCu M SBV 1 8 -0.7145 -0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02183524 > ALDRICH > 682500 > - > - > - > - > 16245043 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010965 > SIGMA-ALDRICH > 292583 > ALDRICH > 12809 > FLUKA > 61141 > 16245043 $$$$ 21 15 0 0 0 0 0 0 0 0 1 V2000 -0.7854 -0.1909 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 -0.6167 1.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 2.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -1.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -0.8131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -1.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -2.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -2.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 0.9006 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3990 0.9006 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 0.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.7227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 0.9006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.0784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 5 6 3 0 0 0 6 7 1 0 0 0 8 9 3 0 0 0 9 10 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 15 14 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 18 19 20 21 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 -3.7542 3.5818 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD10566992 > ALDRICH > 685038 > - > - > - > - > 16245043 $$$$ 0 0 0 0 0 1 V2000 M V30 BEGIN CTAB M V30 COUNTS 21 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.910720 -0.022277 0.000000 0 M V30 2 C -2.193751 0.391648 0.000000 0 M V30 3 O -1.476784 -0.022277 0.000000 0 M V30 4 O -2.193751 1.216588 0.000000 0 M V30 5 C -3.625078 0.390243 0.000000 0 M V30 6 C -4.339538 -0.022277 0.000000 0 M V30 7 C -5.053997 0.390243 0.000000 0 M V30 8 C -2.910720 -0.847217 0.000000 0 M V30 9 C -3.625078 -1.259736 0.000000 0 M V30 10 C 2.910720 0.020872 0.000000 0 M V30 11 C 2.193752 0.434797 0.000000 0 M V30 12 O 1.476783 0.020872 0.000000 0 M V30 13 O 2.193752 1.259736 0.000000 0 M V30 14 C 3.625078 0.433292 0.000000 0 M V30 15 C 4.339538 0.020872 0.000000 0 M V30 16 C 5.053997 0.433292 0.000000 0 M V30 17 C 2.910720 -0.804168 0.000000 0 M V30 18 C 3.625078 -1.216589 0.000000 0 M V30 19 Cu 0.032411 0.207113 0.000000 0 M V30 20 C -5.768457 -0.022277 0.000000 0 M V30 21 C 5.768457 0.020872 0.000000 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 M V30 2 1 3 2 M V30 3 2 2 4 M V30 4 1 1 5 M V30 5 1 5 6 M V30 6 1 6 7 M V30 7 1 1 8 M V30 8 1 8 9 M V30 9 1 11 10 M V30 10 1 12 11 M V30 11 2 11 13 M V30 12 1 10 14 M V30 13 1 14 15 M V30 14 1 15 16 M V30 15 1 10 17 M V30 16 1 17 18 M V30 17 1 3 19 M V30 18 1 19 12 M V30 19 1 7 20 M V30 20 1 16 21 M V30 END BOND M V30 END CTAB M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015695 > ALDRICH > 337323 > - > - > - > - > 16245043 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010965 > SIGMA-ALDRICH > 61139 > ALDRICH > 12809 > FLUKA > 61141 > 16245043 $$$$ 24 22 0 0 0 0 0 0 0 0 1 V2000 -1.7953 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -0.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.0146 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 1.6053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 1.6053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 2.5144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -1.6044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -1.6044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -2.5144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 1.2753 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -1.2444 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 2.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 18 3 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00274621 > ALDRICH > 437093 > - > - > - > - > 16245043 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -0.7106 -0.7520 0.0000 Cu 0 5 0 0 0 0 0 0 0 0 0 0 -1.1217 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 0.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -0.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 0.7520 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 2 3 3 0 0 0 4 5 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00050426 > ALDRICH > 470287 > - > - > - > - > 16245043 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2062 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 4 2 1 0 0 0 2 3 2 0 0 0 4 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00058908 > ALDRICH > 403342 > - > - > - > - > 16245043 $$$$ 52 54 0 0 0 0 0 0 0 0 1 V2000 -1.5337 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -1.2479 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6104 -0.7625 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.9631 -0.2771 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.9631 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -2.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -3.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -2.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -0.7625 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 1.5519 -1.2479 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1225 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 -0.2771 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5519 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -2.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 -3.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 -2.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -0.7750 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 3.8633 -0.7641 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.8633 -0.1641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -1.3641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -0.7641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -0.7641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 24 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 34 35 1 0 0 0 0 30 36 1 0 0 0 0 28 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 42 43 1 0 0 0 0 38 44 1 0 0 0 0 40 45 1 0 0 0 0 32 46 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 9 23 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 M CHG 2 47 1 48 -1 M RAD 2 4 1 24 1 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____696242 > ALDRICH > 696242 > - > - > - > - > 16245043 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -1.1693 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -1.8838 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -1.8838 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 1 1 0 7 13 1 0 13 14 2 0 14 8 1 0 15 16 1 0 15 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134224 > ALDRICH > 362204 > - > - > - > - > 16245043 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 5.5625 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -6.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -6.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -7.0667 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -7.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -7.7750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 5 1 0 0 0 0 12 3 2 0 0 0 0 13 4 1 0 0 0 0 14 7 1 0 0 0 0 15 6 2 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 9 8 2 0 0 0 0 13 17 2 0 0 0 0 12 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00191993 > ALDRICH > 379611 > - > - > - > - > 16245043 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 5.5462 -4.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 -4.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -4.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 -4.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 -6.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -6.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0212 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -4.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -4.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -6.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -6.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -8.1143 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5348 -7.7018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5348 -6.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2468 -8.1129 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2880 -8.1143 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5736 -7.7018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5736 -6.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 -8.1129 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8917 -7.1792 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 10 6 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 4 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 6 2 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 9 10 2 0 0 0 0 G 16 15 NO2 G 20 19 NO2 M CHG 7 15 -1 16 1 18 -1 19 -1 20 1 22 -1 23 2 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 16 17 18 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -0.7200 -0.4100 M SAL 2 3 20 21 22 M SBL 2 1 19 M SMT 2 NO2 M SBV 2 19 0.7100 -0.4100 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192096 > ALDRICH > 379638 > - > - > - > - > 16245043 $$$$ 36 36 0 0 0 0 0 0 0 0 1 V2000 8.5875 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -3.9625 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -4.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -3.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -6.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5042 -6.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8750 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -5.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -4.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0750 -4.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4667 -6.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0125 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4417 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -7.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -7.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 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 1 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 7 2 0 0 0 0 14 8 2 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 17 9 1 0 0 0 0 18 9 2 0 0 0 0 19 10 2 0 0 0 0 20 5 1 0 0 0 0 21 6 1 0 0 0 0 22 4 1 0 0 0 0 23 3 1 0 0 0 0 24 14 1 0 0 0 0 25 13 1 0 0 0 0 27 20 1 0 0 0 0 28 21 1 0 0 0 0 29 21 1 0 0 0 0 30 20 1 0 0 0 0 31 24 1 0 0 0 0 32 25 1 0 0 0 0 33 25 1 0 0 0 0 34 24 1 0 0 0 0 35 26 1 0 0 0 0 36 26 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00167218 > ALDRICH > 341649 > - > - > - > - > 16245043 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 CuO M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010979 > SIGMA-ALDRICH > 417971 > - > - > - > - > 16245043 $$$$ 24 20 0 0 0 0 0 0 0 0 1 V2000 -1.9889 1.6712 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 2.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 0.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 1.6712 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0289 0.4429 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 -2.8139 1.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 0.8465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 1.6712 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 2.4959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -0.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -1.2679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -0.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -2.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 -1.2679 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0588 -2.4962 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 -2.9016 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -2.0926 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 -1.2679 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -0.4432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 1 4 1 0 0 0 1 2 2 0 0 0 1 3 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 16 21 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043300 > ALDRICH > 407240 > FLUKA > 61255 > - > - > 16245043 $$$$ 25 21 0 0 0 0 0 0 0 0 1 V2000 -1.5976 0.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 1.0556 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 1.0556 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3515 2.4736 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 -2.4197 1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.2335 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 1.0556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 1.8777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -2.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -1.6514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -0.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -1.6514 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2071 -0.2335 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 -1.8611 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -2.4736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 -1.6514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -0.8293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 4 M SMT 1 ^CF3 M SBV 1 4 -7.9897 7.5983 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 22 23 24 25 M SBL 2 1 18 M SMT 2 ^CF3 M SBV 2 18 -7.9897 7.5983 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01863711 > ALDRICH > 513512 > FLUKA > 17369 > - > - > 16245043 $$$$ 59 64 0 0 0 0 0 0 0 0 1 V2000 -1.2413 1.8110 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 4.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 1.8402 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 4.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 -1.8409 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 -1.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -1.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -3.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -4.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 -3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -3.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 -2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -2.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 1.8764 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 1.0935 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 18 19 2 0 19 2 1 0 1 2 1 0 1 3 1 0 1 4 1 0 4 5 2 0 5 6 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 22 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 22 1 0 21 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 21 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 3 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 3 1 0 2 15 2 0 15 16 1 0 16 17 2 0 39 40 1 0 39 41 1 0 39 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 41 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 41 1 0 40 53 2 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 40 1 0 58 59 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 58 59 M SMT 1 CuBr M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD04118115 > ALDRICH > 572144 > - > - > - > - > 16245043 $$$$ 24 20 0 0 0 0 0 0 0 0 1 V2000 3.8292 -4.4208 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.2458 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -3.7333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1333 -5.1708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4667 -3.7792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5208 -5.2125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8292 -5.4292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -5.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 0 0 0 6 13 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 14 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 6 1 0 0 0 0 21 3 1 0 0 0 0 22 3 1 0 0 0 0 23 10 1 0 0 0 0 24 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01321163 > ALDRICH > 593192 > FLUKA > 92677 > - > - > 16245043 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010965 > SIGMA-ALDRICH > 311405 > ALDRICH > 12809 > FLUKA > 61141 > 16245043 $$$$