6 3 0 0 0 0 0 0 0 0 1 V2000 -0.4912 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 1.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -1.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010890 > SIGMA-ALDRICH > A9516 > FLUKA > 68392 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 -0.4912 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 1.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -1.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010890 > SIGMA-ALDRICH > 11204 > FLUKA > 68392 > - > - > 16281251 $$$$ 11 2 0 0 0 0 0 0 0 0 1 V2000 0.6186 1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 1.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 0.3051 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -0.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149152 > SIGMA-ALDRICH > 217573 > FLUKA > 11781 > RIEDEL > 11415 > 16281251 $$$$ 11 2 0 0 0 0 0 0 0 0 1 V2000 0.6186 1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 1.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 0.3051 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -0.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149152 > SAJ > 030350 > FLUKA > 11781 > RIEDEL > 11415 > 16281251 $$$$ 11 2 0 0 0 0 0 0 0 0 1 V2000 0.6186 1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 1.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 0.3051 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -0.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149152 > SAJ > 030360 > FLUKA > 11781 > RIEDEL > 11415 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 -0.4912 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 1.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -1.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010890 > SIGMA-ALDRICH > 207861 > FLUKA > 68392 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 4.7667 -2.4646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3946 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 -2.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -2.4844 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5750 -2.3708 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 4.0833 -2.5292 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 M CHG 4 1 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011382 > SIGMA-ALDRICH > P5833 > ALDRICH > 590681 > FLUKA > 60110 > 16281251 $$$$ 11 2 0 0 0 0 0 0 0 0 1 V2000 0.6186 1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -0.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 1.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 0.3051 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -0.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149152 > SIGMA-ALDRICH > B2507 > FLUKA > 11781 > RIEDEL > 11415 > 16281251 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 -0.7444 0.2643 0.0000 C 2 0 0 0 0 0 0 0 0 0 0 0 0.7555 0.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -1.2354 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00055865 > SIGMA > 297143 > - > - > - > - > 16281251 $$$$ 31 16 0 0 0 0 0 0 0 0 1 V2000 -4.7864 2.7548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0720 3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 2.7562 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0720 3.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 1.4743 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 -1.4964 2.7653 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7819 3.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 2.7667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7819 3.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 1.4848 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 -4.7620 -1.2738 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0476 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -1.2724 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0476 -0.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 -2.5543 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 -1.3675 -1.1878 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6530 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -1.1864 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6530 0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -2.4683 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 3.1314 2.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 3.3036 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 2.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -1.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -3.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -3.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 -3.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -3.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 1.2411 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00717613 > ALDRICH > 467480 > SIGMA > M5671 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 4.7667 -2.4646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3946 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 -2.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -2.4844 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5750 -2.3708 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 4.0833 -2.5292 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 M CHG 4 1 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011382 > SIGMA-ALDRICH > 12611 > ALDRICH > 590681 > FLUKA > 60110 > 16281251 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 Mg(OH)2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011104 > ALDRICH > 632309 > FLUKA > 63078 > SIGMA > M5421 > 16281251 $$$$ 36 23 0 0 0 0 0 0 0 0 1 V2000 1.4958 -6.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -6.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -6.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -5.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -5.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -5.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -4.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -4.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -4.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -4.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -4.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -4.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -5.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -5.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 -5.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -6.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -6.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -8.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -7.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -8.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -8.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -7.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -8.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -7.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -7.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -7.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -5.0250 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.6133 -6.5875 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.0501 -5.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -5.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -4.9985 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6143 -6.4331 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 20 21 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 7 8 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 8 9 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 13 14 1 0 0 0 0 33 36 1 0 0 0 0 G 33 0 Na2CO3 M CHG 4 31 1 32 1 35 -1 36 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 33 34 35 36 M SDI 1 4 4.1400 -7.0000 4.1400 -4.2700 M SMT 1 Na2CO3 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149178 > SIGMA-ALDRICH > 13414 > ALDRICH > 577782 > FLUKA > 71361 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 4.7667 -2.4646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3946 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 -2.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -2.4844 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5750 -2.3708 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 4.0833 -2.5292 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 M CHG 4 1 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011382 > SIGMA-ALDRICH > 12609 > ALDRICH > 590681 > FLUKA > 60110 > 16281251 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3745 0.0000 Sr 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036273 > ALDRICH > 433608 > - > - > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 4.9563 -3.5875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7384 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -3.6083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7384 -2.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -3.6208 0.0000 Rb 0 3 0 0 0 0 0 0 0 0 0 0 7.1708 -3.5583 0.0000 Rb 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 M CHG 4 1 -1 3 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011188 > ALDRICH > 251437 > FLUKA > 83970 > - > - > 16281251 $$$$ 8 5 0 0 0 0 0 0 0 0 1 V2000 -0.7500 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -1.8667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4667 -1.8667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7500 -4.3083 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -4.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -4.5583 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 M CHG 3 2 -1 3 -1 8 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011107 > SIGMA-ALDRICH > 13117 > FLUKA > 63032 > - > - > 16281251 $$$$ 8 5 0 0 0 0 0 0 0 0 1 V2000 -0.7500 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -1.8667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4667 -1.8667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7500 -4.3083 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -4.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -4.5583 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 M CHG 3 2 -1 3 -1 8 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011107 > SIGMA-ALDRICH > 13118 > FLUKA > 63032 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 0.4625 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -0.3750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0458 -0.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9875 1.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.0500 -0.5000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003494 > SIGMA-ALDRICH > 223530 > ALDRICH > 204420 > FLUKA > 71351 > 16281251 $$$$ 2 0 0 0 0 0 0 0 0 0 1 V2000 1.7417 -4.4333 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.0208 -4.4333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003548 > SIGMA-ALDRICH > 06203 > ALDRICH > 655104 > FLUKA > 71691 > 16281251 $$$$ 2 0 0 0 0 0 0 0 0 0 1 V2000 1.7417 -4.4333 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.0208 -4.4333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003548 > SIGMA-ALDRICH > 06208 > ALDRICH > 655104 > FLUKA > 71691 > 16281251 $$$$ 2 0 0 0 0 0 0 0 0 0 1 V2000 1.7417 -4.4333 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.0208 -4.4333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003548 > SIGMA-ALDRICH > 06306 > ALDRICH > 655104 > FLUKA > 71691 > 16281251 $$$$ 2 0 0 0 0 0 0 0 0 0 1 V2000 1.7417 -4.4333 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.0208 -4.4333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003548 > SIGMA-ALDRICH > 221465 > ALDRICH > 655104 > FLUKA > 71691 > 16281251 $$$$ 7 3 0 0 0 0 0 0 0 0 1 V2000 -0.4494 0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -0.3359 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2971 -1.3514 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.2651 -0.3359 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9606 -1.2576 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.2971 1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 5 1 1 0 0 0 1 2 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149177 > SIGMA-ALDRICH > 13568 > FLUKA > 71354 > - > - > 16281251 $$$$ 7 3 0 0 0 0 0 0 0 0 1 V2000 -0.4494 0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -0.3359 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2971 -1.3514 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.2651 -0.3359 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9606 -1.2576 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.2971 1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 5 1 1 0 0 0 1 2 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149177 > SIGMA-ALDRICH > S4132 > FLUKA > 71354 > - > - > 16281251 $$$$ 7 3 0 0 0 0 0 0 0 0 1 V2000 -0.4494 0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -0.3359 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2971 -1.3514 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.2651 -0.3359 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9606 -1.2576 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.2971 1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 5 1 1 0 0 0 1 2 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149177 > SIGMA-ALDRICH > 230952 > FLUKA > 71354 > - > - > 16281251 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3745 0.0000 Sr 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036273 > ALDRICH > 425052 > - > - > - > - > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 1.3280 -0.6001 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 -0.6135 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6135 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 2 0 2 5 1 0 M CHG 3 1 2 3 -1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 CaCO3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010906 > SIGMA-ALDRICH > C6763 > ALDRICH > 202932 > FLUKA > 21060 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 1.3280 -0.6001 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 -0.6135 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6135 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 2 0 2 5 1 0 M CHG 3 1 2 3 -1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 CaCO3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010906 > SIGMA-ALDRICH > 12010 > ALDRICH > 202932 > FLUKA > 21060 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 1.3280 -0.6001 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 -0.6135 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6135 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 2 0 2 5 1 0 M CHG 3 1 2 3 -1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 CaCO3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010906 > SIGMA-ALDRICH > 239216 > ALDRICH > 202932 > FLUKA > 21060 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 1.3280 -0.6001 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 -0.6135 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6135 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 2 0 2 5 1 0 M CHG 3 1 2 3 -1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 CaCO3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010906 > SIGMA-ALDRICH > 256501 > ALDRICH > 202932 > FLUKA > 21060 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 1.3280 -0.6001 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 -0.6135 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6135 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 2 0 2 5 1 0 M CHG 3 1 2 3 -1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 CaCO3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010906 > SIGMA-ALDRICH > 398101 > ALDRICH > 202932 > FLUKA > 21060 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 2.8000 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 3.9583 -4.3083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7833 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010964 > ALDRICH > 562513 > FLUKA > 21000 > SIGMA > C8518 > 16281251 $$$$ 3 0 0 0 0 0 0 0 0 0 1 V2000 -1.7555 1.0231 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1.0665 -1.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 1.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 M ISO 1 1 7 M CHG 1 1 1 M CHG 1 3 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 3 M SMT 1 O-H M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149772 > SIGMA-ALDRICH > L4533 > ALDRICH > 212822 > FLUKA > 62530 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 2.8000 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 3.9583 -4.3083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7833 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010964 > ALDRICH > 562505 > FLUKA > 21000 > SIGMA > C8518 > 16281251 $$$$ 3 0 0 0 0 0 0 0 0 0 1 V2000 -1.7555 1.0231 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1.0665 -1.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 1.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 M ISO 1 1 7 M CHG 1 1 1 M CHG 1 3 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 3 M SMT 1 O-H M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149772 > SIGMA-ALDRICH > 402974 > ALDRICH > 212822 > FLUKA > 62530 > 16281251 $$$$ 2 1 0 0 0 0 0 0 0 0 1 V2000 -0.4111 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0000 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 1 2 M SMT 1 NH2Na M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011117 > SIGMA-ALDRICH > 208329 > ALDRICH > 291595 > FLUKA > 71260 > 16281251 $$$$ 3 1 0 0 0 0 0 0 0 0 1 V2000 -0.6137 -0.2664 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 0.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 LiNH2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011093 > ALDRICH > 213217 > FLUKA > 62440 > - > - > 16281251 $$$$ 15 6 0 0 0 0 0 0 0 0 1 V2000 -3.9057 0.0874 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1912 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 0.0874 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1912 1.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 0.1303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2463 0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 0.1303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2463 1.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 1.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 0.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 -1.0212 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 -2.3588 -1.1931 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 -0.6830 -1.0642 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1.0787 -1.0212 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > 1_____243558 > SIGMA-ALDRICH > 243558 > - > - > - > - > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 1.3280 -0.6001 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 -0.6135 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6135 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 2 0 2 5 1 0 M CHG 3 1 2 3 -1 5 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 1 2 3 4 5 M SMT 1 CaCO3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010906 > SIGMA-ALDRICH > C4830 > ALDRICH > 202932 > FLUKA > 21060 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 5.6354 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6354 -2.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -3.3740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1460 -3.3031 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4827 -3.9330 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 3 3 -1 4 -1 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011250 > ALDRICH > 289833 > FLUKA > 85893 > - > - > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 5.6354 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6354 -2.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -3.3740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1460 -3.3031 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4827 -3.9330 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 3 3 -1 4 -1 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011250 > ALDRICH > 472018 > FLUKA > 85893 > - > - > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 5.6354 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6354 -2.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -3.3740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1460 -3.3031 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4827 -3.9330 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 3 3 -1 4 -1 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011250 > ALDRICH > 204455 > FLUKA > 85893 > - > - > 16281251 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.6042 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6042 -0.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 4 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149559 > FLUKA > 00090 > - > - > - > - > 16281251 $$$$ 4 1 0 0 0 0 0 0 0 0 1 V2000 -1.5556 -0.0602 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.2686 -0.8336 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -0.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 0.8336 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134094 > SIGMA-ALDRICH > 266434 > - > - > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 4.9563 -3.5875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7384 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -3.6083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7384 -2.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -3.6208 0.0000 Rb 0 3 0 0 0 0 0 0 0 0 0 0 7.1708 -3.5583 0.0000 Rb 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 M CHG 4 1 -1 3 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011188 > ALDRICH > 289310 > FLUKA > 83970 > - > - > 16281251 $$$$ 11 2 0 0 0 0 0 0 0 0 1 V2000 5.7375 -1.4017 0.0000 Sr 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 -2.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 -2.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 -3.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -3.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2692 -3.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9859 -3.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 -0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -0.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -0.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 -0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150395 > SIGMA-ALDRICH > 13934 > ALDRICH > 463752 > - > - > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.1705 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 -2.6705 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003449 > ALDRICH > 277193 > - > - > - > - > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.1705 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 -2.6705 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003449 > ALDRICH > 600202 > - > - > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 2.8000 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 3.9583 -4.3083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7833 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -4.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010964 > ALDRICH > 516988 > FLUKA > 21000 > SIGMA > C8518 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 3.8369 -4.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -5.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -4.2145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2416 -4.1532 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5500 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 2.0833 -4.2750 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010957 > ALDRICH > 562572 > FLUKA > 20960 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 3.8369 -4.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -5.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -4.2145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2416 -4.1532 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5500 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 2.0833 -4.2750 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010957 > ALDRICH > 562580 > FLUKA > 20960 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 3.8369 -4.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -5.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -4.2145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2416 -4.1532 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5500 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 2.0833 -4.2750 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010957 > ALDRICH > 554855 > FLUKA > 20960 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 3.8369 -4.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -5.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -4.2145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2416 -4.1532 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5500 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 2.0833 -4.2750 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010957 > ALDRICH > 202126 > FLUKA > 20960 > - > - > 16281251 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3745 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003443 > ALDRICH > 433373 > - > - > - > - > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 3.6458 -5.1500 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 5.4250 -4.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8375 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -5.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6625 -5.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M CHG 3 1 2 2 -1 4 -1 M ISO 1 1 137 M END > (C) 2008 SIGMA-ALDRICH CO. > A_____637823 > ALDRICH > 637823 > - > - > - > - > 16281251 $$$$ 14 9 0 0 0 0 0 0 0 0 1 V2000 -3.0000 0.1875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2855 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 0.1875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2855 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.9375 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 1.1250 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 0.7583 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 0.7458 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 4 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 3 1 -1 3 -1 5 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150262 > ALDRICH > 544183 > - > - > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 0.4625 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -0.3750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0458 -0.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9875 1.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.0500 -0.5000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003494 > SIGMA-ALDRICH > 223484 > ALDRICH > 204420 > FLUKA > 71351 > 16281251 $$$$ 3 1 0 0 0 0 0 0 0 0 1 V2000 -0.9599 -0.6494 0.0000 Rb 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149835 > ALDRICH > 401293 > - > - > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 0.4625 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -0.3750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0458 -0.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9875 1.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.0500 -0.5000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003494 > SIGMA-ALDRICH > 222321 > ALDRICH > 204420 > FLUKA > 71351 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 0.4625 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -0.3750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0458 -0.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9875 1.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.0500 -0.5000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003494 > SIGMA-ALDRICH > S7795 > ALDRICH > 204420 > FLUKA > 71351 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 0.4625 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -0.3750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0458 -0.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9875 1.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.0500 -0.5000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003494 > SIGMA-ALDRICH > 13418 > ALDRICH > 204420 > FLUKA > 71351 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 3.8369 -4.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -5.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -4.2145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2416 -4.1532 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5500 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 2.0833 -4.2750 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010957 > ALDRICH > 255645 > FLUKA > 20960 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 3.8369 -4.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -5.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -4.2145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2416 -4.1532 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5500 -4.2125 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 2.0833 -4.2750 0.0000 Cs 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 M CHG 4 3 -1 4 -1 5 1 6 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010957 > ALDRICH > 441902 > FLUKA > 20960 > - > - > 16281251 $$$$ 4 2 0 0 0 0 0 0 0 0 1 V2000 0.9623 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 -0.0553 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 -0.5498 -0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 Ba(OH)2 • xH2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149151 > ALDRICH > 450170 > FLUKA > 11783 > - > - > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 0.2618 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -0.1243 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5858 -1.0968 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 0.9763 -0.1243 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5858 -1.1104 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 5 1 1 0 0 0 1 2 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011084 > SIGMA-ALDRICH > 13010 > ALDRICH > 431559 > FLUKA > 04374 > 16281251 $$$$ 6 3 0 0 0 0 0 0 0 0 1 V2000 0.2618 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -0.1243 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5858 -1.0968 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 0.9763 -0.1243 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5858 -1.1104 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 5 1 1 0 0 0 1 2 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011084 > SIGMA-ALDRICH > 255823 > ALDRICH > 431559 > FLUKA > 04374 > 16281251 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 -0.8379 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 0.2062 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010901 > SIGMA-ALDRICH > 239232 > FLUKA > 21181 > RIEDEL > 12038 > 16281251 $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 -0.8379 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 0.2062 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010901 > SIGMA-ALDRICH > C7887 > FLUKA > 21181 > RIEDEL > 12038 > 16281251 $$$$ 31 16 0 0 0 0 0 0 0 0 1 V2000 -4.7864 2.7548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0720 3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 2.7562 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0720 3.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 1.4743 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 -1.4964 2.7653 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7819 3.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 2.7667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7819 3.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 1.4848 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 -4.7620 -1.2738 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0476 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -1.2724 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0476 -0.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 -2.5543 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 -1.3675 -1.1878 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6530 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -1.1864 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6530 0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -2.4683 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 3.1314 2.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 3.3036 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 2.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -1.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -3.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -3.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 -3.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -3.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 1.2411 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00717613 > ALDRICH > 227668 > SIGMA > M5671 > - > - > 16281251 $$$$ 4 2 0 0 0 0 0 0 0 0 1 V2000 0.9623 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 -0.0553 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 -0.5498 -0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 Ba(OH)2 • xH2O M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149151 > ALDRICH > 342386 > FLUKA > 11783 > - > - > 16281251 $$$$ 3 1 0 0 0 0 0 0 0 0 1 V2000 -0.1042 0.5667 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.9583 0.6292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5417 0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 G 1 0 KOH M CHG 2 1 1 2 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 KOH M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003553 > SIGMA-ALDRICH > 06005 > ALDRICH > 40216 > FLUKA > 60383 > 16281251 $$$$ 3 1 0 0 0 0 0 0 0 0 1 V2000 -0.1042 0.5667 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.9583 0.6292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5417 0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 G 1 0 KOH M CHG 2 1 1 2 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 KOH M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003553 > SIGMA-ALDRICH > 06103 > ALDRICH > 40216 > FLUKA > 60383 > 16281251 $$$$ 3 1 0 0 0 0 0 0 0 0 1 V2000 -0.1042 0.5667 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.9583 0.6292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5417 0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 G 1 0 KOH M CHG 2 1 1 2 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 1 2 3 M SMT 1 KOH M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003553 > SIGMA-ALDRICH > 221473 > ALDRICH > 40216 > FLUKA > 60383 > 16281251 $$$$ 3 0 0 0 0 0 0 0 0 0 1 V2000 -1.7555 1.0231 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1.0665 -1.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 1.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 M ISO 1 1 7 M CHG 1 1 1 M CHG 1 3 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 3 M SMT 1 O-H M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149772 > SIGMA-ALDRICH > 13020 > ALDRICH > 212822 > FLUKA > 62530 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.4972 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7827 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7827 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -0.2650 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003448 > SAJ > 030160 > ALDRICH > 329436 > FLUKA > 11730 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.4972 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7827 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7827 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -0.2650 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003448 > SAJ > 030170 > ALDRICH > 329436 > FLUKA > 11730 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.4972 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7827 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7827 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -0.2650 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003448 > SAJ > 030180 > ALDRICH > 329436 > FLUKA > 11730 > 16281251 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.4972 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7827 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7827 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -0.2650 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003448 > SIGMA-ALDRICH > 237108 > ALDRICH > 329436 > FLUKA > 11730 > 16281251 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 5.0398 -5.1603 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -5.7314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -4.2493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -5.7226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011266 > ALDRICH > 220973 > - > - > - > - > 16281251 $$$$