22 15 0 0 0 0 0 0 0 0 1 V2000 -6.5250 -0.5417 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -6.8250 -1.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8250 -0.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9292 -0.5417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -1.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -1.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -2.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -2.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -1.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -1.9375 0.0000 H 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 5 6 1 0 0 0 0 6 7 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 G 1 0 CrCl3 • \n6\nH2O 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 7 16 17 18 19 20 21 22 M SMT 1 CrCl3 • \n6\nH2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149660 > SIGMA-ALDRICH > 12228 > ALDRICH > 230723 > FLUKA > 27096 > 16244962 $$$$ 13 9 0 0 0 0 0 0 0 0 1 V2000 -0.1321 -1.3916 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -2.6217 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.2645 -2.6217 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.3564 -1.5475 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.1786 -1.5475 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.3135 -0.3014 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.1356 -0.3014 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.2645 2.2092 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -2.2645 1.3842 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.5500 0.9717 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.8356 1.3842 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -0.8356 2.2092 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -1.5500 2.6217 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 4 5 3 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 8 1 0 0 0 M RAD 1 8 2 M RAD 1 9 2 M RAD 1 10 2 M RAD 1 11 2 M RAD 1 12 2 M RAD 1 13 2 M CHG 1 2 -1 M CHG 1 3 1 M CHG 1 4 -1 M CHG 1 5 1 M CHG 1 6 -1 M CHG 1 7 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009955 > ALDRICH > 119318 > - > - > - > - > 16244962 $$$$ 14 10 0 0 0 0 0 0 0 0 1 V2000 -3.3751 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 0.7321 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 1.1002 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.2634 1.1002 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.4413 0.2780 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.2634 0.2780 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.3751 -0.6859 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.5501 -0.6859 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 9 10 3 0 0 0 11 12 3 0 0 0 13 14 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010583 > ALDRICH > 526703 > - > - > - > - > 16244962 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0978 0.0000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 -0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -0.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 3 0 0 0 0 3 9 3 0 0 0 0 4 10 3 0 0 0 0 5 11 3 0 0 0 0 6 12 3 0 0 0 0 7 13 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010945 > ALDRICH > 404373 > FLUKA > 27091 > - > - > 16244962 $$$$ 15 20 0 0 0 0 0 0 0 0 1 V2000 2.4714 -6.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -6.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -5.1031 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -6.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 5.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 3.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 5.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 3.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -6.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -7.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 6.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 3 0 0 0 0 5 13 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001665 > ALDRICH > 251151 > - > - > - > - > 16244962 $$$$ 16 12 0 0 0 0 0 0 0 0 1 V2000 2.8461 1.8876 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.5883 0.8134 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 4.4360 -1.8936 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 -2.7917 0.4697 0.0000 Cr 0 7 0 0 0 0 0 0 0 0 0 0 -2.3806 -0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -0.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 -0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 -0.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 1.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 9 1 0 0 0 4 11 1 0 0 0 4 13 1 0 0 0 4 15 1 0 0 0 5 6 3 0 0 0 7 8 3 0 0 0 9 10 3 0 0 0 11 12 3 0 0 0 13 14 3 0 0 0 15 16 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049670 > ALDRICH > 473448 > - > - > - > - > 16244962 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 5.6333 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -2.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -3.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -5.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 -6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -5.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -5.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3901 -5.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -4.4000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 4 5 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 2 9 2 10 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013750 > ALDRICH > 381004 > - > - > - > - > 16244962 $$$$ 14 10 0 0 0 0 0 0 0 0 1 V2000 3.9025 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 -0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -2.7167 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -2.9333 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.5458 -3.1542 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.6250 -2.8125 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.8125 -2.8125 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.7417 -3.4625 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.7375 -4.2875 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 9 10 3 0 0 0 0 1 4 1 0 0 0 0 11 12 3 0 0 0 0 3 5 1 0 0 0 0 13 14 3 0 0 0 0 M CHG 6 9 -1 10 1 11 -1 12 1 13 -1 14 1 M RAD 6 1 2 3 2 4 2 5 2 6 2 7 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010153 > ALDRICH > 281816 > - > - > - > - > 16244962 $$$$ 16 21 0 0 0 0 0 0 0 0 1 V2000 1.7327 -6.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -6.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -4.6964 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 -6.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -7.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2281 3.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 5.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 5.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 3.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 -6.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -7.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 7.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2281 3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 3 0 0 0 0 5 13 3 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00050060 > ALDRICH > 279854 > - > - > - > - > 16244962 $$$$ 18 14 0 0 0 0 0 0 0 0 1 V2000 -2.1434 1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 -2.3225 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -0.7513 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.7751 -0.7513 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.9530 -1.5734 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.7751 -1.5734 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.6913 -1.1624 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -2.1232 -1.1624 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 13 14 3 0 0 0 15 16 3 0 0 0 17 18 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02683559 > ALDRICH > 526738 > - > - > - > - > 16244962 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 7.2159 -5.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -4.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 -4.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -5.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 -5.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -5.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3409 -7.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 -7.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -7.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -7.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -8.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 -8.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -6.4917 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 4 9 2 10 2 11 2 12 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015485 > ALDRICH > 493651 > - > - > - > - > 16244962 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0011 0.1713 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.3286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 0.9213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 0.9213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010948 > ALDRICH > 200050 > FLUKA > 27094 > RIEDEL > 12285 > 16244962 $$$$ 16 9 0 0 0 0 0 0 0 0 1 V2000 0.1849 0.0145 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.0345 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -2.4750 0.0345 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.5649 -0.0254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -1.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -1.5554 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1.4950 -2.8545 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.4050 1.2245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 1.0645 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.2456 2.1251 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 10 11 3 0 0 0 0 12 13 3 0 0 0 0 13 14 1 0 0 0 0 15 16 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00800576 > ALDRICH > 557374 > - > - > - > - > 16244962 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.9982 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 1.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 1.7467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 0.2495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 0.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 1.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 1.7494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 1.7467 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -0.8294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 0.2495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -2.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066638 > SIGMA-ALDRICH > 183687 > - > - > - > - > 16244962 $$$$ 24 8 0 0 0 0 0 0 0 0 1 V2000 -5.2521 -0.0544 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5376 0.3581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 -0.0544 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5376 1.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 -0.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -0.1833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0142 0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -0.1833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0142 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 -1.4480 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 -3.8662 -1.6199 0.0000 Cr 0 1 0 0 0 0 0 0 0 0 0 0 2.5451 2.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 1.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 0.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -0.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -1.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -1.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -2.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 2.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 1.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 0.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -0.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 2 5 2 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 7 10 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149917 > SIGMA-ALDRICH > 243361 > ALDRICH > 544930 > - > - > 16244962 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3745 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -0.3744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -0.3744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016044 > ALDRICH > 399892 > - > - > - > - > 16244962 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 -0.2055 -0.3560 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.3560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.3560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010947 > ALDRICH > 244805 > - > - > - > - > 16244962 $$$$ 46 44 0 0 0 0 0 0 0 0 1 V2000 -1.4145 0.0531 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -0.9448 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -1.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -1.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -1.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -3.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -3.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -2.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -2.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -1.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -1.4693 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -3.2172 -1.1800 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -3.6336 -1.8290 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -2.2653 -1.4282 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -2.8087 -1.8231 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 0.7477 0.0430 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 0.9448 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 1.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 3.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 3.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 1.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 2.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 2.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 1.0229 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -3.0025 1.3122 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -3.4188 0.6632 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -2.0504 1.0640 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 -2.5939 0.6691 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 2.1013 0.9046 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.9235 0.9046 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.2673 0.5461 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.0894 0.5461 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.2865 -0.1011 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.1086 -0.1011 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.3134 -0.7158 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.1356 -0.7158 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 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 9 2 0 0 0 9 4 1 0 0 0 3 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 3 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 2 18 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 22 1 0 0 0 23 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 23 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 37 1 0 0 0 36 38 1 0 0 0 37 38 1 0 0 0 21 37 1 0 0 0 39 40 3 0 0 0 41 42 3 0 0 0 43 44 3 0 0 0 45 46 3 0 0 0 M RAD 1 15 2 M RAD 1 16 2 M RAD 1 17 2 M RAD 1 18 2 M RAD 1 19 2 M RAD 1 34 2 M RAD 1 35 2 M RAD 1 36 2 M RAD 1 37 2 M RAD 1 38 2 M CHG 1 39 -1 M CHG 1 40 1 M CHG 1 41 -1 M CHG 1 42 1 M CHG 1 43 -1 M CHG 1 44 1 M CHG 1 45 -1 M CHG 1 46 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SMT 1 CO M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SMT 2 CO M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 43 44 M SMT 3 CO M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 45 46 M SMT 4 CO M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427158 > ALDRICH > 555096 > - > - > - > - > 16244962 $$$$ 17 23 0 0 0 0 0 0 0 0 1 V2000 6.2348 -6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 -6.2711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 -4.9247 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -6.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 -7.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 5.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 5.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -6.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 -7.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 7.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 7.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2529 5.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 3 0 0 0 0 5 13 3 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075108 > ALDRICH > 337706 > - > - > - > - > 16244962 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010944 > SIGMA-ALDRICH > 266264 > ALDRICH > 255610 > FLUKA > 27066 > 16244962 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0978 0.0000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 -0.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -0.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 3 0 0 0 0 3 9 3 0 0 0 0 4 10 3 0 0 0 0 5 11 3 0 0 0 0 6 12 3 0 0 0 0 7 13 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010945 > ALDRICH > 241458 > FLUKA > 27091 > - > - > 16244962 $$$$ 55 53 0 0 1 0 0 0 0 0 1 V2000 -0.4125 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -0.4120 0.0000 Cr 0 3 0 0 0 0 0 0 0 0 0 0 1.6500 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 -2.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -2.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 2.0229 0.0000 Co 0 5 0 0 0 0 0 0 0 0 0 0 -2.9509 1.6118 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -2.1287 1.6118 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.9509 0.7897 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -2.1287 0.7897 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.5952 1.2007 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -3.7730 1.2007 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.5952 0.3786 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -3.7730 0.3786 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.3141 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 0.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 8 2 1 0 8 10 2 0 7 11 2 0 12 13 1 0 13 14 2 0 14 10 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 14 1 0 11 19 1 0 19 20 2 0 20 21 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 9 12 1 0 9 21 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 23 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 15 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 17 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 43 44 3 0 45 46 3 0 47 48 3 0 49 50 3 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 51 1 0 M CHG 8 9 1 42 -1 43 -1 44 1 45 -1 46 1 47 -1 48 1 M CHG 2 49 -1 50 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 26 27 28 29 M SBL 1 1 29 M SMT 1 t-Bu M SBV 1 29 0.0000 -0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 30 31 32 33 M SBL 2 1 33 M SMT 2 ^t-Bu M SBV 2 33 0.8221 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 34 35 36 37 M SBL 3 1 37 M SMT 3 ^t-Bu M SBV 3 37 0.0000 0.0000 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 38 39 40 41 M SBL 4 1 41 M SMT 4 t-Bu M SBV 4 41 -0.8221 0.0000 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 9 42 43 44 45 46 47 48 49 50 M SMT 5 Co(CO)4- M END > (C) 2008 SIGMA-ALDRICH CO. > A_____674680 > ALDRICH > 674680 > - > - > - > - > 16244962 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 5.5918 -6.7581 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 -6.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -8.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -5.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 -6.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8359 -6.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5941 -8.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 -5.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 -9.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -6.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 -7.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 -6.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 -10.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 -5.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -4.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -4.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -6.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -5.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 -9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 -6.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -8.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 12 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 9 14 2 0 0 0 0 8 15 2 0 0 0 0 10 16 2 0 0 0 0 8 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 7 22 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 G 19 6 t-Bu G 20 9 t-Bu G 18 5 t-Bu G 21 10 t-Bu G 17 8 t-Bu G 22 7 t-Bu M STY 6 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP M SLB 6 1 1 2 2 3 3 4 4 5 5 6 6 M SAL 1 1 19 M SBL 1 1 13 M SDI 1 4 6.7300 -5.4600 6.3700 -5.6700 M SMT 1 t-Bu M SBV 1 13 0.4100 -0.7200 M SAL 2 1 20 M SBL 2 1 14 M SDI 2 4 6.1400 -9.8200 6.1400 -9.4100 M SMT 2 t-Bu M SBV 2 14 -0.8300 0.0000 M SAL 3 1 18 M SBL 3 1 12 M SDI 3 4 3.9400 -6.4400 4.3100 -6.6100 M SMT 3 t-Bu M SBV 3 12 0.3300 0.7300 M SAL 4 1 21 M SBL 4 1 15 M SDI 4 4 2.6500 -5.7000 3.0100 -5.9000 M SMT 4 t-Bu M SBV 4 15 0.4100 0.7200 M SAL 5 1 17 M SBL 5 1 11 M SDI 5 4 7.9700 -4.7500 7.6200 -4.9500 M SMT 5 t-Bu M SBV 5 11 0.4100 -0.7100 M SAL 6 1 22 M SBL 6 1 16 M SDI 6 4 6.1400 -8.3900 6.1400 -7.9800 M SMT 6 t-Bu M SBV 6 16 -0.8300 0.0000 M SDS EXP 6 1 2 3 4 5 6 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00000015 > FLUKA > 27071 > - > - > - > - > 16244962 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 5.5167 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -6.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -6.1042 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 1 1 0 0 0 0 16 8 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 7 1 0 0 0 0 10 7 1 0 0 0 0 9 5 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 2 9 2 10 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862451 > ALDRICH > 562432 > - > - > - > - > 16244962 $$$$ 30 39 0 0 0 0 0 0 0 0 1 V2000 3.7025 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -4.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -1.6592 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -7.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -5.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 -5.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 0.7756 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -4.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 6.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 3.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 3.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 4.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 4.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 3.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 3.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2378 4.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 7.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 4.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 -6.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -3.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -7.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -8.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 3 0 0 0 0 4 11 3 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 26 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 3 0 0 0 0 13 20 3 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00058843 > ALDRICH > 486620 > - > - > - > - > 16244962 $$$$ 40 27 0 0 0 0 0 0 0 0 1 V2000 2.3958 -0.0792 0.0000 Cr 0 1 0 0 0 0 0 0 0 0 0 0 3.7250 3.3208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2458 3.6208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7625 3.3208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2458 4.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6000 -0.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1208 0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6375 -0.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 -1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7458 -1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2625 -1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 3.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3083 3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8250 3.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 -1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 -1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3875 -1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 1.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9000 1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4167 1.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 -0.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1625 3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 3.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 3.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4125 0.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9333 0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4500 0.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 1.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1208 1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 1.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 3.5708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5875 3.8708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1042 3.5708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5875 4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 1.8833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9000 2.1833 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4167 1.8833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9000 2.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 G 1 0 Cr(NO3)3 • \n9\nH2O M CHG 8 1 3 2 -1 3 1 4 -1 33 -1 34 1 35 -1 37 -1 M CHG 2 38 1 39 -1 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 10 31 32 33 34 35 36 37 38 39 40 M SMT 1 Cr(NO3)3 • \n9\nH2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149659 > SIGMA-ALDRICH > 239259 > FLUKA > 27080 > - > - > 16244962 $$$$ 17 14 0 0 0 0 0 0 0 0 1 V2000 6.0708 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 -2.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -4.5583 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -5.2458 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.8250 -6.0708 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.1167 -5.6000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.8311 -5.1875 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 7.3875 -5.3792 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.6730 -4.9667 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 4 2 0 0 0 0 5 2 1 0 0 0 0 2 3 2 0 0 0 0 12 13 3 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 14 15 3 0 0 0 0 1 6 1 0 0 0 0 16 17 3 0 0 0 0 M CHG 6 12 -1 13 1 14 1 15 -1 16 1 17 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004133 > ALDRICH > 281808 > - > - > - > - > 16244962 $$$$ 19 14 0 0 0 0 0 0 0 0 1 V2000 4.8167 -5.6208 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 5.6417 -5.6208 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.1750 -5.6542 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.3500 -5.6542 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.2733 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -2.7771 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 4.7593 -3.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -3.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -4.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 -4.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -5.6500 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 -6.4892 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.2670 -7.2421 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.9208 -3.9333 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.9167 -3.1083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -4.7583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -3.9333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -3.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 3 4 3 0 0 0 0 13 14 3 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 5 8 2 0 0 0 0 15 19 1 0 0 0 0 M CHG 8 1 -1 2 1 3 -1 4 1 6 1 13 -1 14 1 15 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011881 > ALDRICH > 291528 > - > - > - > - > 16244962 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 -0.6047 4.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 6.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -1.1420 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -6.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00167309 > ALDRICH > 238015 > - > - > - > - > 16244962 $$$$ 19 12 0 0 0 0 0 0 0 0 1 V2000 1.8316 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -1.7832 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1259 1.6199 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.9480 1.6199 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.1319 0.6316 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.6902 0.6316 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.0399 2.6082 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.8621 2.6082 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.2313 0.6746 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.0535 0.6746 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.1454 1.7059 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.9675 1.7059 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.1171 -0.5486 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -1.7832 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2285 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -2.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 14 2 0 0 0 4 5 3 0 0 0 6 7 3 0 0 0 8 9 3 0 0 0 10 11 3 0 0 0 12 13 3 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00070423 > ALDRICH > 342645 > - > - > - > - > 16244962 $$$$ 15 24 0 0 0 0 0 0 0 0 1 V2000 0.0605 7.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -0.0775 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 4.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 4.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -5.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -7.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -5.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 4.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -5.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1834 -2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1834 7.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 9 2 0 0 0 0 3 12 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862449 > ALDRICH > 510629 > - > - > - > - > 16244962 $$$$ 15 11 0 0 0 0 0 0 0 0 1 V2000 -2.4299 1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -0.1405 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 -0.0732 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.4299 -0.0732 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.6078 -0.8953 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.4299 -0.8953 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.2213 -1.5155 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 -0.6037 -1.5155 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 10 11 3 0 0 0 12 13 3 0 0 0 14 15 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02683558 > ALDRICH > 526711 > - > - > - > - > 16244962 $$$$