41 28 0 0 0 0 0 0 0 0 1 V2000 3.3250 -4.5708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9750 -6.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.6250 -7.4292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5625 -5.2875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7375 -5.2875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3875 -6.7167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2125 -6.7167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9042 -3.8542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0375 -8.1458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6083 -4.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -4.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -6.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -7.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -7.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -5.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -7.2750 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 5.8292 -4.3375 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 9.0417 -4.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -6.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -7.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -8.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -6.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -3.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -8.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -5.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -8.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -8.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -4.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -8.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -6.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7542 -5.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -6.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -5.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -6.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -5.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8500 -4.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 -6.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 2 2 0 0 0 0 13 3 2 0 0 0 0 14 3 2 0 0 0 0 15 2 2 0 0 0 0 26 20 1 0 0 0 0 27 18 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 25 1 0 0 0 0 31 21 1 0 0 0 0 32 22 1 0 0 0 0 33 18 1 0 0 0 0 34 22 1 0 0 0 0 35 23 1 0 0 0 0 36 19 1 0 0 0 0 37 23 1 0 0 0 0 38 24 1 0 0 0 0 39 25 1 0 0 0 0 40 24 1 0 0 0 0 41 19 1 0 0 0 0 M CHG 8 4 -1 5 -1 6 -1 7 -1 8 -1 9 -1 16 3 17 3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149734 > ALDRICH > 203300 > - > - > - > - > 16250985 $$$$ 24 21 0 0 0 0 0 0 0 0 1 V2000 -0.7059 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -0.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 0.4510 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 2.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 1.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 2.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 2.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 1.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 -2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -2.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -0.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -2.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 7 9 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 11 13 1 0 0 0 5 9 1 0 0 0 5 13 1 0 0 0 5 4 1 0 0 0 6 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 10 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 1 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192188 > ALDRICH > 331716 > - > - > - > - > 16250985 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 0.8399 -0.8999 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -0.1499 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.1499 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -2.3999 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -1.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150413 > ALDRICH > 451118 > - > - > - > - > 16250985 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.7604 0.0099 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 0.7599 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 0.7599 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -1.4900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016114 > ALDRICH > 466298 > - > - > - > - > 16250985 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.2704 0.2599 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 1.0099 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 1.0099 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -1.2400 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049741 > ALDRICH > 485020 > - > - > - > - > 16250985 $$$$ 11 9 0 0 0 0 0 0 0 0 1 V2000 -1.2989 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 5.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7683 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -5.1915 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192366 > ALDRICH > 413267 > - > - > - > - > 16250985 $$$$ 30 21 0 0 0 0 0 0 0 0 1 V2000 -2.4022 -1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 0.5299 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 1.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 0.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 0.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 0.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 0.1174 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -0.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 0.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -0.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 -1.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -0.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7189 -1.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4181 -2.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 -3.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 -4.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 4.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 4.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 2.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 1.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 2 1 0 0 0 5 7 2 0 0 0 4 8 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 13 1 0 0 0 16 18 2 0 0 0 15 19 2 0 0 0 11 20 2 0 0 0 10 21 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150145 > ALDRICH > 325694 > - > - > - > - > 16250985 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2878 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -1.0394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -1.0394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016113 > ALDRICH > 432164 > - > - > - > - > 16250985 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 5.8583 -5.9625 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -6.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 11 1 0 0 0 0 21 14 1 0 0 0 0 22 16 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 18 17 1 0 0 0 0 M RAD 8 2 2 3 2 4 2 11 2 12 2 13 2 14 2 15 2 M RAD 7 16 2 17 2 18 2 19 2 20 2 21 2 22 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02093705 > ALDRICH > 517437 > - > - > - > - > 16250985 $$$$ 28 27 0 0 0 0 0 0 0 0 1 V2000 2.3509 0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 1.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -1.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 -1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 -2.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 -2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -2.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -0.4958 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 4 6 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 2 7 1 0 0 0 0 11 18 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 1 3 1 0 0 0 0 20 24 1 0 0 0 0 2 4 1 0 0 0 0 19 25 1 0 0 0 0 3 5 1 0 0 0 0 21 26 1 0 0 0 0 4 5 1 0 0 0 0 23 27 1 0 0 0 0 10 11 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 10 2 11 2 12 2 M RAD 7 13 2 14 2 19 2 20 2 21 2 22 2 23 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01862470 > ALDRICH > 511366 > - > - > - > - > 16250985 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.3174 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -1.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 -1.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -0.2500 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 M RAD 7 9 2 10 2 11 2 12 2 13 2 14 2 15 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00145476 > ALDRICH > 492566 > - > - > - > - > 16250985 $$$$ 31 28 0 0 0 0 0 0 0 0 1 V2000 4.2854 -5.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 -6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -6.9449 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9938 -5.2792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0354 -3.9615 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9573 -5.2740 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0332 -7.8276 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0354 -6.9927 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3588 -4.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 -4.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7854 -5.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7385 -6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3479 -8.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -7.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -8.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2215 -7.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -4.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -3.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 -4.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 -3.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -7.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -7.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7581 -3.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -8.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5002 -3.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 -6.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -5.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -6.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.2417 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 1 1 0 0 0 0 6 10 1 0 0 0 0 10 9 1 0 0 0 0 9 4 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 12 16 2 0 0 0 0 5 17 1 0 0 0 0 4 18 1 0 0 0 0 18 17 1 0 0 0 0 17 19 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 22 27 2 0 0 0 0 21 6 1 0 0 0 0 3 20 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 3 1 0 0 0 0 M CHG 4 5 -1 7 -1 8 -1 31 3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD02092653 > ALDRICH > 381667 > - > - > - > - > 16250985 $$$$ 28 27 0 0 0 0 0 0 0 0 1 V2000 -0.5197 0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -0.0558 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -0.8779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 1.1788 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 1.1788 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -0.0558 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -1.2890 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -1.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -1.2890 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -1.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 0.3567 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 1.0687 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 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 4 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 4 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 3 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 5 6 7 8 M SBL 1 1 4 M SMT 1 TMS M SBV 1 4 -6.0037 6.5671 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 9 10 11 12 M SBL 2 1 8 M SMT 2 TMS M SBV 2 8 -6.0037 6.5671 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 4 13 14 15 16 M SBL 3 1 12 M SMT 3 ^TMS M SBV 3 12 -6.7182 5.3325 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 4 17 18 19 20 M SBL 4 1 16 M SMT 4 TMS M SBV 4 16 -5.2917 5.3339 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 4 21 22 23 24 M SBL 5 1 20 M SMT 5 ^TMS M SBV 5 20 -6.7157 5.3339 M STY 1 6 SUP M SLB 1 6 6 M SAL 6 4 25 26 27 28 M SBL 6 1 24 M SMT 6 TMS M SBV 6 24 -6.0037 5.7450 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD03427091 > ALDRICH > 547824 > - > - > - > - > 16250985 $$$$ 31 21 0 0 0 0 0 0 0 0 1 V2000 4.5500 -2.7792 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 2.5109 -2.0089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0250 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -1.7167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5266 -2.0161 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9151 -1.8214 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4292 -0.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -1.5292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9308 -1.8286 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0984 -1.8506 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6125 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -1.5583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1141 -1.8578 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0500 -3.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -2.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -3.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -3.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -3.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -2.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -2.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 14 16 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 23 24 1 0 0 0 0 8 9 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 11 12 2 0 0 0 0 29 30 1 0 0 0 0 12 10 1 0 0 0 0 29 31 1 0 0 0 0 M CHG 8 1 3 2 -1 4 1 5 -1 6 -1 8 1 9 -1 10 -1 M CHG 2 12 1 13 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149728 > ALDRICH > 451134 > - > - > - > - > 16250985 $$$$ 41 28 0 0 0 0 0 0 0 0 1 V2000 3.3250 -4.5708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9750 -6.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.6250 -7.4292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5625 -5.2875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7375 -5.2875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3875 -6.7167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2125 -6.7167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9042 -3.8542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0375 -8.1458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6083 -4.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -4.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -6.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -7.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -7.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -5.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -7.2750 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 5.8292 -4.3375 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 9.0417 -4.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -6.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -7.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -8.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -6.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -3.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -8.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -5.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -8.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -8.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -4.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -8.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -6.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7542 -5.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -6.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -5.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -6.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -5.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8500 -4.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 -6.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 2 2 0 0 0 0 13 3 2 0 0 0 0 14 3 2 0 0 0 0 15 2 2 0 0 0 0 26 20 1 0 0 0 0 27 18 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 25 1 0 0 0 0 31 21 1 0 0 0 0 32 22 1 0 0 0 0 33 18 1 0 0 0 0 34 22 1 0 0 0 0 35 23 1 0 0 0 0 36 19 1 0 0 0 0 37 23 1 0 0 0 0 38 24 1 0 0 0 0 39 25 1 0 0 0 0 40 24 1 0 0 0 0 41 19 1 0 0 0 0 M CHG 8 4 -1 5 -1 6 -1 7 -1 8 -1 9 -1 16 3 17 3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149734 > ALDRICH > 575143 > - > - > - > - > 16250985 $$$$ 84 85 0 0 0 0 0 0 0 0 1 V2000 1.7716 1.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 -0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -0.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 1.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 2.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -1.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 0.7553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 0.4273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 0.4273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8966 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0634 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 -0.9045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4751 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2006 -0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9066 -0.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 -0.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6122 -0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3081 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9062 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6416 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 1.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6217 1.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 0.0396 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7620 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4739 4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1859 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8979 4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6099 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3219 4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0339 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7459 4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4579 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1699 4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8819 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5938 4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3058 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0178 4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7298 5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -0.4574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 0.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 0.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -0.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7298 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0178 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3058 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5938 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8819 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1699 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4579 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7459 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0339 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3219 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6099 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8979 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1859 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4739 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7620 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -4.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 6 12 2 0 0 0 7 13 1 0 0 0 9 14 1 0 0 0 11 15 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 19 22 1 0 0 0 21 23 1 0 0 0 22 24 2 0 0 0 23 25 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 32 34 1 0 0 0 33 35 1 0 0 0 34 36 1 0 0 0 35 37 1 0 0 0 36 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 42 44 2 0 0 0 43 45 2 0 0 0 16 18 1 0 0 0 17 20 1 0 0 0 1 46 1 0 0 0 2 46 1 0 0 0 3 46 1 0 0 0 43 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 22 64 1 0 0 0 26 64 1 0 0 0 40 65 1 0 0 0 42 65 1 0 0 0 41 66 1 0 0 0 43 66 1 0 0 0 23 67 1 0 0 0 27 67 1 0 0 0 42 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 79 80 1 0 0 0 80 81 1 0 0 0 81 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 46 M SBL 1 3 41 42 43 M SMT 1 Gd M SBV 1 41 -11.3355 6.0892 M SBV 1 42 -13.3135 7.5899 M SBV 1 43 -11.4646 7.6398 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 M SAL 2 2 62 63 M SBL 2 1 44 M SMT 2 ^CH2(CH2)15H3C M SBV 2 44 -10.1054 11.4333 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 1 64 M SBL 3 2 61 62 M SMT 3 N M SBV 3 61 -12.4090 6.3377 M SBV 3 62 -13.1348 7.6101 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 1 65 M SBL 4 2 63 64 M SMT 4 N M SBV 4 63 -17.4499 8.0474 M SBV 4 64 -18.1357 6.7848 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 1 66 M SBL 5 2 65 66 M SMT 5 N M SBV 5 65 -7.2693 8.0474 M SBV 5 66 -6.5339 6.7551 M STY 1 6 SUP M SLB 1 6 6 M SAL 6 1 67 M SBL 6 2 67 68 M SMT 6 N M SBV 6 67 -12.4090 6.3478 M SBV 6 68 -11.6335 7.7392 M STY 1 7 SUP M SLB 1 7 7 M SAL 7 15 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 M SAL 7 2 83 84 M SBL 7 1 69 M SMT 7 CH2(CH2)15CH3 M SBV 7 69 -8.6730 1.7824 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01632609 > SIGMA > D0559 > - > - > - > - > 16250985 $$$$ 15 9 0 0 0 0 0 0 0 0 1 V2000 -2.4299 -0.8249 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4299 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 1.4249 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7289 1.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 1.7549 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2590 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -0.4949 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5580 1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -2.4149 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0509 -3.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -2.4149 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0509 -4.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 0.0749 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 0.3299 -0.8849 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 5.8199 -0.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150240 > ALDRICH > 451126 > - > - > - > - > 16250985 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 4.3917 -6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.7375 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -6.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -5.6958 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 2 0 0 0 0 4 5 2 0 0 0 0 2 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011026 > ALDRICH > 203297 > FLUKA > 48220 > RIEDEL > 10567 > 16250985 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 4.3917 -6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.7375 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -6.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -5.6958 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 2 0 0 0 0 4 5 2 0 0 0 0 2 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011026 > ALDRICH > 278513 > FLUKA > 48220 > RIEDEL > 10567 > 16250985 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 4.3917 -6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.7375 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -6.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -5.6958 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 2 0 0 0 0 4 5 2 0 0 0 0 2 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011026 > ALDRICH > 637335 > FLUKA > 48220 > RIEDEL > 10567 > 16250985 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.2055 0.0000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -0.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 GdCl3 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011024 > ALDRICH > 439770 > - > - > - > - > 16250985 $$$$ 10 3 0 0 0 0 0 0 0 0 1 V2000 -1.5786 -0.6037 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -1.3181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 0.1108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -0.6037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 -1.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 1.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 1.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -1.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149732 > ALDRICH > 203289 > SIGMA > G7532 > - > - > 16250985 $$$$ 31 21 0 0 0 0 0 0 0 0 1 V2000 4.5500 -2.7792 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 2.5109 -2.0089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0250 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -1.7167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5266 -2.0161 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9151 -1.8214 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4292 -0.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -1.5292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9308 -1.8286 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0984 -1.8506 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6125 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -1.5583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1141 -1.8578 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0500 -3.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -2.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -3.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -3.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -3.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -2.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -2.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 14 16 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 23 24 1 0 0 0 0 8 9 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 11 12 2 0 0 0 0 29 30 1 0 0 0 0 12 10 1 0 0 0 0 29 31 1 0 0 0 0 M CHG 8 1 3 2 -1 4 1 5 -1 6 -1 8 1 9 -1 10 -1 M CHG 2 12 1 13 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149728 > ALDRICH > 211591 > - > - > - > - > 16250985 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -0.5070 -3.0199 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -3.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -3.0199 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -3.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 -3.0199 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 0.2500 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 0.2500 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -3.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 0.2500 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -3.0199 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 0.2500 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -3.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -3.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 19 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011027 > SIGMA-ALDRICH > 10608 > - > - > - > - > 16250985 $$$$ 18 9 0 0 0 0 0 0 0 0 1 V2000 -1.3050 1.4301 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 2.0784 -4.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 -3.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 -3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -0.1843 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9132 -0.1843 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3242 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 0.5277 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7160 3.2593 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3050 3.9712 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4828 3.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 4.6832 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3219 1.3871 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7329 0.6751 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5551 0.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -0.0369 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149729 > FLUKA > 48219 > - > - > - > - > 16250985 $$$$ 53 46 0 0 0 0 0 0 0 0 1 V2000 4.6417 -6.4000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -5.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -5.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -4.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2833 -4.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8625 -3.3667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7292 -2.9542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7083 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -4.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 -5.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -6.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 -4.6125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1625 -2.1375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1583 -4.1500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7333 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -3.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -5.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -4.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -3.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -2.1542 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.9750 -4.1792 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 10.2000 -4.7125 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.4417 -1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -6.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -2.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -2.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -6.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -3.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6000 -6.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -6.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -6.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 34 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 14 26 1 0 0 0 0 15 6 1 0 0 0 0 16 5 1 0 0 0 0 17 7 1 0 0 0 0 18 7 2 0 0 0 0 19 6 2 0 0 0 0 20 5 2 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 12 1 0 0 0 0 24 14 1 0 0 0 0 25 13 1 0 0 0 0 26 11 1 0 0 0 0 27 12 2 0 0 0 0 28 14 2 0 0 0 0 29 13 2 0 0 0 0 30 9 1 0 0 0 0 31 8 1 0 0 0 0 32 10 1 0 0 0 0 33 10 1 0 0 0 0 34 31 1 0 0 0 0 35 33 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 39 1 0 0 0 0 47 41 1 0 0 0 0 48 42 1 0 0 0 0 49 40 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 39 1 0 0 0 0 53 43 1 0 0 0 0 32 30 1 0 0 0 0 11 35 1 0 0 0 0 M CHG 6 23 -1 24 -1 25 -1 36 1 37 1 38 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01863060 > FLUKA > 48222 > - > - > - > - > 16250985 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 -2.8837 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -0.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 0.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -0.3165 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -1.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 1.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 1.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 0.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 2 4 2 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 3 5 1 0 0 0 12 5 1 0 0 0 8 5 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00150116 > ALDRICH > 325678 > - > - > - > - > 16250985 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0656 -0.1208 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049930 > ALDRICH > 516198 > - > - > - > - > 16250985 $$$$ 9 7 0 0 0 0 0 0 0 0 1 V2000 -0.8440 2.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 1.9752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 1.9752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 4.0855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 4.0855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -4.0854 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00192189 > ALDRICH > 425176 > - > - > - > - > 16250985 $$$$ 31 21 0 0 0 0 0 0 0 0 1 V2000 4.5500 -2.7792 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 2.5109 -2.0089 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0250 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -1.7167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5266 -2.0161 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9151 -1.8214 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4292 -0.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -1.5292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9308 -1.8286 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0984 -1.8506 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6125 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -1.5583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1141 -1.8578 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0500 -3.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -2.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -3.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -3.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -3.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -2.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -2.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 14 16 1 0 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 23 24 1 0 0 0 0 8 9 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 11 12 2 0 0 0 0 29 30 1 0 0 0 0 12 10 1 0 0 0 0 29 31 1 0 0 0 0 M CHG 8 1 3 2 -1 4 1 5 -1 6 -1 8 1 9 -1 10 -1 M CHG 2 12 1 13 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149728 > ALDRICH > 217190 > - > - > - > - > 16250985 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011022 > ALDRICH > 263087 > - > - > - > - > 16250985 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011022 > ALDRICH > 261114 > - > - > - > - > 16250985 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011022 > ALDRICH > 263060 > - > - > - > - > 16250985 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011022 > ALDRICH > 691771 > - > - > - > - > 16250985 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.8851 -1.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -0.7154 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -1.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 0.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -1.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 1.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 1.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 1 6 1 0 6 7 1 0 6 8 1 0 5 9 1 0 5 10 1 0 4 11 1 0 11 12 1 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00144381 > ALDRICH > 663948 > - > - > - > - > 16250985 $$$$ 1 0 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011022 > ALDRICH > 693723 > - > - > - > - > 16250985 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 4.3917 -6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.7375 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -6.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -5.6958 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 2 0 0 0 0 4 5 2 0 0 0 0 2 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011026 > ALDRICH > 641871 > FLUKA > 48220 > RIEDEL > 10567 > 16250985 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.7249 -1.3799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.6299 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -1.3799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 0.8700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00149731 > ALDRICH > 450855 > - > - > - > - > 16250985 $$$$