9 8 0 0 0 0 0 0 0 0 1 V2000 6.7030 -6.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -6.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -6.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4138 -6.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 -6.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 -5.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -5.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -7.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -5.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 2 4 1 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002927 > ALDRICH > 132667 > FLUKA > 53057 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4203 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 3 6 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063978 > ALDRICH > 143766 > FLUKA > 76979 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008642 > ALDRICH > D9603 > FLUKA > 32590 > - > - > 16274429 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0742 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -3.1552 5.5415 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008653 > ALDRICH > A29208 > FLUKA > 05820 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0039 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002959 > ALDRICH > 496839 > FLUKA > 19170 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 5.1270 -6.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -8.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -8.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -7.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -7.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -5.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002924 > ALDRICH > 19150 > - > - > - > - > 16274429 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001094 > ALDRICH > 238325 > FLUKA > 05990 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4439 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 -0.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 6 1 0 1 4 1 0 2 5 1 0 6 7 1 0 5 7 1 0 4 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015575 > FLUKA > 00496 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008633 > ALDRICH > 324663 > FLUKA > 76628 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.0044 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 2 5 1 0 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065138 > ALDRICH > 68522 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009405 > ALDRICH > 292397 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 4.9365 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 -3.0229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9757 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 -3.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 -2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -3.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 -2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009293 > ALDRICH > M67605 > - > - > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.6187 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 2 0 6 7 1 0 8 9 1 0 9 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063209 > ALDRICH > 224707 > FLUKA > 00495 > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 1 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 1 5 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 5 6 7 8 9 M SBL 1 1 8 M SMT 1 CH3(CH2)3CH^2 M SBV 1 8 0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004589 > ALDRICH > O5284 > FLUKA > 74950 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.8137 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 1.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 -0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 1.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -1.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274760 > FLUKA > 00497 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.5647 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008641 > ALDRICH > 317748 > FLUKA > 06045 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009384 > ALDRICH > 111260 > FLUKA > 76990 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 3 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008600 > ALDRICH > I19551 > FLUKA > 59250 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.3299 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 2 3 4 5 M SBL 1 1 1 M SMT 1 CHCH2CH2CH3 M SBV 1 1 -3.8998 3.1492 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003567 > ALDRICH > 76971 > FLUKA > 76973 > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.0792 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 3 2 0 0 0 0 10 3 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02677947 > ALDRICH > 359599 > - > - > - > - > 16274429 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 6.7623 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -3.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -3.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 -3.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -3.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 1 2 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 G 12 1 CH3(CH2)7CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 4 5 6 7 8 9 10 11 12 M SBL 1 1 1 M SMT 1 CH3(CH2)7CH^2 M SBV 1 1 0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009585 > ALDRICH > 101370 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.6579 -0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -0.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039824 > ALDRICH > 542687 > - > - > - > - > 16274429 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 7.4248 -2.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 -2.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 -2.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3895 -2.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -3.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 -2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -3.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -3.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -4.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -3.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0533 -2.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192172 > ALDRICH > 399205 > - > - > - > - > 16274429 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 3.9352 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0529 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5725 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -3.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 2 1 1 0 0 0 0 8 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009508 > ALDRICH > 110485 > - > - > - > - > 16274429 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.6500 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 4 1 0 12 9 1 0 13 12 2 0 14 1 1 0 15 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006564 > ALDRICH > 191523 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004474 > ALDRICH > 196428 > - > - > - > - > 16274429 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 9 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191986 > ALDRICH > 392413 > - > - > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 5.5648 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1235 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6431 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1626 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2017 -3.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6431 -3.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1626 -2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 1 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014048 > ALDRICH > 547131 > - > - > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 7.8049 -3.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2919 -3.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 -3.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 -3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 4 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009507 > ALDRICH > 418358 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 1 0 0 0 4 9 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093968 > ALDRICH > 540366 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6454 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004481 > ALDRICH > 274151 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.3299 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 2 3 4 5 M SBL 1 1 1 M SMT 1 CHCH2CH2CH3 M SBV 1 1 -3.8998 3.1492 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003567 > ALDRICH > 328421 > FLUKA > 76973 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.0164 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008643 > ALDRICH > 226068 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0040 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002981 > ALDRICH > 230324 > FLUKA > 53050 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.3299 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 2 3 4 5 M SBL 1 1 1 M SMT 1 CHCH2CH2CH3 M SBV 1 1 -3.8998 3.1492 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003567 > ALDRICH > 241997 > FLUKA > 76973 > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 3.5542 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -1.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -3.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -2.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 4 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002960 > ALDRICH > 224715 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0215 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 5 1 0 4 7 1 0 1 5 1 0 1 6 1 0 6 7 1 0 2 8 1 0 2 9 1 0 4 10 1 0 3 4 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00049191 > FLUKA > 42565 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 5.2391 -6.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 -6.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3814 -5.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3823 -6.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -6.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -5.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -7.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -5.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -7.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 1 4 2 0 0 0 0 3 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002925 > ALDRICH > 183059 > FLUKA > 52482 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.5395 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008902 > ALDRICH > 143820 > FLUKA > 92680 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.3610 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066518 > ALDRICH > 68480 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009255 > FLUKA > 02900 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0243 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 4 7 1 0 6 8 1 0 8 9 1 0 7 10 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001750 > ALDRICH > 94959 > - > - > - > - > 16274429 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001662 > ALDRICH > 110779 > - > - > - > - > 16274429 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.4125 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 4 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001421 > ALDRICH > 251356 > FLUKA > 66763 > - > - > 16274429 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.9200 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 -2.8979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9984 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039617 > ALDRICH > 535907 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 6 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026111 > ALDRICH > P20602 > - > - > - > - > 16274429 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.2083 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -3.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -2.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -3.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 -3.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 7 8 2 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 2 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 7 1 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004738 > ALDRICH > 155888 > - > - > - > - > 16274429 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 6.9867 -3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 -2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -2.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5063 -2.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 -3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 -3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 -3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5487 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0683 -3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5879 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 -3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6271 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009842 > ALDRICH > 249238 > - > - > - > - > 16274429 $$$$ 5 5 0 0 0 0 0 0 0 0 1 V2000 -0.7032 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 -0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 4 5 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001335 > ALDRICH > M45008 > - > - > - > - > 16274429 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.1547 1.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075590 > ALDRICH > 374016 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.2253 -3.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -3.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 -4.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -3.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -3.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 -2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 -2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3032 -3.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 -2.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3032 -3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -2.9147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8227 -2.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3405 -3.2137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 11 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 8 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 7 M SMT 1 NO2 M SBV 1 7 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014720 > ALDRICH > 424749 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 4 8 7 1 0 9 8 1 0 10 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055625 > ALDRICH > 410845 > - > - > - > - > 16274429 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.2903 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 -1.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 0.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 1 5 1 0 5 6 1 0 4 6 1 0 6 7 1 0 2 7 1 0 1 8 1 0 8 9 2 0 2 10 1 1 6 11 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00080691 > ALDRICH > 148679 > - > - > - > - > 16274429 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.4097 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 3 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 3 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004788 > ALDRICH > S4808 > FLUKA > 85868 > - > - > 16274429 $$$$ 4 4 0 0 0 0 0 0 0 0 1 V2000 -0.7685 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 2 4 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042620 > ALDRICH > 66765 > - > - > - > - > 16274429 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.2496 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 -2.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -3.7021 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7692 -3.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 -4.1264 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8064 -2.5015 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8064 -1.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -2.8005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 1 2 0 0 0 0 1 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 9 6 NO2 G 12 8 NO2 M CHG 4 9 1 11 -1 12 1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 9 10 11 M SBL 1 1 3 M SMT 1 NO2 M SBV 1 3 -0.5200 0.3000 M SAL 2 3 12 13 14 M SBL 2 1 5 M SMT 2 NO2 M SBV 2 5 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052066 > ALDRICH > 400009 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008644 > FLUKA > 06055 > - > - > - > - > 16274429 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7276 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 1.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 1 4 1 0 2 5 2 0 5 6 1 0 3 7 1 0 4 8 1 0 6 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 8 13 1 0 6 14 1 0 7 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036597 > FLUKA > 00468 > - > - > - > - > 16274429 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0228 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 1.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 1 5 2 0 3 6 2 0 7 9 1 0 5 8 1 0 4 9 1 0 8 10 1 0 3 11 1 0 4 12 1 0 4 13 1 0 8 14 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036594 > FLUKA > 00469 > - > - > - > - > 16274429 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.1781 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6977 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4094 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 2 2 0 0 0 0 1 6 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683507 > ALDRICH > 528129 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009298 > ALDRICH > 129186 > - > - > - > - > 16274429 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.7052 -5.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -5.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -5.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 -6.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -6.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -5.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 -5.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -6.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4024 -6.5817 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.9857 -5.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9857 -7.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -5.9803 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2309 -6.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 -5.2683 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1104 -7.4197 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9325 -7.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6993 -8.1317 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 5 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 12 3 NO2 G 15 5 NO2 M CHG 4 12 1 14 -1 15 1 17 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 12 13 14 M SBL 1 1 7 M SDI 1 4 3.9100 -5.7700 3.9100 -6.1800 M SMT 1 NO2 M SBV 1 7 0.8200 -0.0100 M SAL 2 3 15 16 17 M SBL 2 1 8 M SDI 2 4 5.7900 -7.2800 6.1500 -7.0700 M SMT 2 NO2 M SBV 2 8 -0.4100 0.7100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024408 > ALDRICH > 566306 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.7736 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 -5.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 -6.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 -5.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -4.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 -4.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -6.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00080566 > ALDRICH > 563064 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.8254 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 1.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 G 9 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 -0.3600 -0.6200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427262 > ALDRICH > 563072 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009295 > ALDRICH > P49856 > FLUKA > 76620 > - > - > 16274429 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.2802 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 -2.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -2.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -3.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3889 -3.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4040 -3.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -2.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 -3.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056187 > ALDRICH > 284726 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008850 > ALDRICH > T75698 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009382 > ALDRICH > M67303 > FLUKA > 68460 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.0671 -0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 1 0 1 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014056 > FLUKA > 00498 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6958 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -2.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8576 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -2.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027075 > ALDRICH > 41220 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 2.5547 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 8 1 0 1 8 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 2 3 4 5 6 7 8 M SBL 1 1 7 M SMT 1 CH3(CH2)5C^H M SBV 1 7 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009548 > ALDRICH > O4806 > FLUKA > 74902 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.4637 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 1 0 5 4 1 0 2 6 1 0 1 7 1 0 1 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009476 > ALDRICH > 391751 > FLUKA > 74940 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.4637 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 1 0 5 4 1 0 2 6 1 0 1 7 1 0 1 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009476 > ALDRICH > 593028 > FLUKA > 74940 > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003836 > ALDRICH > A31008 > - > - > - > - > 16274429 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.3134 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 -1.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 2 7 1 0 0 0 8 1 2 0 0 0 9 8 1 0 0 0 6 10 1 6 0 0 2 11 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167576 > ALDRICH > 151467 > - > - > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 6.3136 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 -2.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 -2.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3528 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 1 7 1 0 0 0 0 8 6 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064460 > ALDRICH > 258644 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.0655 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042868 > ALDRICH > 40980 > - > - > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.8004 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 0.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 2 0 4 5 2 0 5 9 1 0 6 10 1 0 1 7 2 0 2 8 1 0 9 11 1 0 10 12 1 0 3 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 3 15 1 0 2 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085350 > ALDRICH > 72180 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042861 > ALDRICH > 68290 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.1975 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077889 > ALDRICH > 376310 > FLUKA > 92734 > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0692 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00093987 > ALDRICH > 423769 > - > - > - > - > 16274429 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4842 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001390 > ALDRICH > 662852 > - > - > - > - > 16274429 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 5.4656 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -2.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 -2.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 -3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5883 -2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0971 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 -3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0971 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5901 -3.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0813 -3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 17 6 1 0 0 0 0 17 16 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274311 > ALDRICH > 455768 > - > - > - > - > 16274429 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 3 5 1 0 2 6 1 0 5 7 1 0 6 8 1 0 4 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 1 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 1 1 0 11 19 1 0 16 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002373 > ALDRICH > 218944 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.8147 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026337 > ALDRICH > 110701 > FLUKA > 41210 > - > - > 16274429 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 2.5323 -5.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 -6.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -6.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -6.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -5.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -4.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -4.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -5.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -6.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -4.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0973 -4.9299 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8092 -5.3391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0972 -4.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -6.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -7.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 G 14 4 OMe M CHG 2 11 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 12 M SMT 1 OMe M SBV 1 12 -0.4100 0.6300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00070647 > ALDRICH > 639710 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.8789 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 2 3 4 5 6 7 8 9 10 M SBL 1 1 1 M SMT 1 CH3(CH2)7C^H M SBV 1 1 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009577 > ALDRICH > D1807 > FLUKA > 30652 > - > - > 16274429 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -3.2102 1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -2.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009992 > ALDRICH > 43970 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 ^OCH3 M SBV 1 9 -6.3716 4.9156 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008619 > FLUKA > 65350 > - > - > - > - > 16274429 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 2.0836 0.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9087 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -2.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 -2.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9087 2.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 0.4126 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5548 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2458 -0.5645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0781 1.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -1.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00100844 > ALDRICH > 392812 > - > - > - > - > 16274429 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 5.1148 -2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6345 -3.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6345 -2.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 -2.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 -2.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 -3.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 -2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -3.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -3.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -2.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 -2.2985 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4890 -1.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 -2.5975 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6339 -4.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 -4.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 19 8 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 22 23 1 0 0 0 0 G 19 8 NO2 G 22 3 OCH3 M CHG 2 19 1 21 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 19 20 21 M SBL 1 1 7 M SMT 1 NO2 M SBV 1 7 -0.4200 -0.4300 M SAL 2 2 22 23 M SBL 2 1 9 M SMT 2 OCH3 M SBV 2 9 0.0000 0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00031043 > ALDRICH > 392820 > - > - > - > - > 16274429 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.7273 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -2.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 -2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6794 -2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 -2.9951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9258 -1.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 -3.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1015 -2.0527 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1015 -1.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 -2.3517 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2464 -4.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 12 8 1 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 G 12 8 NO2 G 15 3 OCH3 M CHG 2 12 1 14 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 12 13 14 M SBL 1 1 7 M SMT 1 NO2 M SBV 1 7 -0.4300 -0.4200 M SAL 2 2 15 16 M SBL 2 1 9 M SMT 2 OCH3 M SBV 2 9 0.0000 0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024827 > ALDRICH > 361917 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 4 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 1 1 0 0 0 12 11 2 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009283 > ALDRICH > 227544 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.1792 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 5 10 1 0 0 0 10 11 1 0 0 0 4 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -4.6732 3.3143 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -4.6732 2.0811 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009282 > ALDRICH > D136905 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 7 11 1 0 5 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427034 > ALDRICH > 535915 > - > - > - > - > 16274429 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.7849 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 1.0313 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7775 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 1.8534 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 8 7 1 0 9 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 2 0 6 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 18 M SMT 1 NO2 M SBV 1 18 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00666927 > ALDRICH > 638234 > - > - > - > - > 16274429 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 9.2521 -21.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 -21.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6811 -21.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6811 -20.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 -20.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2521 -20.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3931 -20.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1051 -20.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5401 -21.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 -21.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -21.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4017 -21.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -21.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -22.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4017 -22.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -22.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3931 22.5152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.3931 21.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1051 22.9263 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 1 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 8 17 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 18 M SMT 1 NO2 M SBV 1 18 23.4981 -42.9679 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00110753 > ALDRICH > 638242 > - > - > - > - > 16274429 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 5.1272 -3.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 -4.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3473 -4.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7805 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -2.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -2.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6387 -2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 -3.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 -1.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0631 -1.5847 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5740 -1.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5386 -1.8717 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6091 -3.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 -3.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -5.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -5.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 7 10 1 0 0 0 0 4 14 1 0 0 0 0 2 16 1 0 0 0 0 5 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 16 17 1 0 0 0 0 G 11 8 NO2 G 14 4 OCH3 G 16 2 OCH3 M CHG 2 11 1 13 -1 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 3 11 12 13 M SBL 1 1 3 M SMT 1 NO2 M SBV 1 3 -0.4300 -0.7000 M SAL 2 2 14 15 M SBL 2 1 5 M SMT 2 OCH3 M SBV 2 5 -0.8300 0.0200 M SAL 3 2 16 17 M SBL 3 1 6 M SMT 3 OCH3 M SBV 3 6 0.4300 0.7200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015922 > ALDRICH > 410675 > - > - > - > - > 16274429 $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 -0.3535 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 1.0313 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9234 0.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 1.8534 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 3 8 1 0 2 9 1 0 7 10 2 0 11 9 1 0 12 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 2 0 18 8 1 0 19 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 10 25 1 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 25 26 27 M SBL 1 1 27 M SMT 1 NO2 M SBV 1 27 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192861 > ALDRICH > 638269 > - > - > - > - > 16274429 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 3.5907 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -7.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -7.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -7.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -5.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -5.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -7.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -4.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 -5.7882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8675 -6.1975 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1555 -4.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -7.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 -8.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -8.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -9.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 3 16 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 16 17 1 0 0 0 0 G 14 4 OMe G 16 3 OMe M CHG 2 11 1 12 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 14 15 M SBL 1 1 10 M SMT 1 OMe M SBV 1 10 -0.4100 0.6300 M SAL 2 2 16 17 M SBL 2 1 11 M SMT 2 OMe M SBV 2 11 0.0000 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068082 > ALDRICH > 639702 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 5.1977 -2.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 -3.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 -2.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -3.2521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9771 -3.7699 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -3.5510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -2.7343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 1 5 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 G 5 1 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 5 6 7 8 M SBL 1 1 2 M SMT 1 CF3 M SBV 1 2 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00864407 > ALDRICH > 697435 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.3199 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 0.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -1.2459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09038434 > ALDRICH > 675113 > - > - > - > - > 16274429 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 6.0015 -3.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -3.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 -1.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5357 -2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 -3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0406 -3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 -3.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 -4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 -4.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 -3.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -2.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 -2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 -2.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 1 3 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 1 9 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 2 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004765 > ALDRICH > T82805 > - > - > - > - > 16274429 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.4139 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4302 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -6.0144 5.5616 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00007402 > ALDRICH > N26806 > FLUKA > 73980 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008855 > SIGMA-ALDRICH > 38180 > ALDRICH > 443018 > FLUKA > 92672 > 16274429 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.7982 -3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 -3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -3.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0492 -3.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1723 -2.3527 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1723 -1.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -2.6517 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 12 8 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 8 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -0.4200 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024828 > ALDRICH > 424757 > - > - > - > - > 16274429 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -5.3896 6.5742 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009284 > ALDRICH > 117870 > FLUKA > 10370 > - > - > 16274429 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 8.8937 -21.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6081 -21.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3226 -21.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3226 -20.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6081 -20.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 -20.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0346 -20.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7466 -20.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6081 -22.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3226 -22.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0346 -22.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7491 -22.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4635 -22.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4635 -21.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7491 -21.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0346 -21.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7515 22.5152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.7515 21.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4635 22.9263 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 8 17 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 17 18 19 M SBL 1 1 18 M SMT 1 NO2 M SBV 1 18 23.4981 -42.9679 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02026550 > ALDRICH > 638250 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 2 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009276 > SIGMA-ALDRICH > 379263 > ALDRICH > 86262 > FLUKA > 66060 > 16274429 $$$$ 29 31 0 0 0 0 0 0 0 0 1 V2000 6.1791 -6.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 -6.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4166 -5.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1791 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -5.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -4.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 -3.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2373 -4.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6484 -5.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -7.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2402 -7.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 -7.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2387 -8.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 -9.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4762 -9.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8887 -8.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4762 -7.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 -5.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 -6.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -6.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -5.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -5.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -6.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -7.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -7.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -3.6405 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4726 -3.6355 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2351 -2.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 9 27 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M CHG 2 27 1 28 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03410752 > ALDRICH > 638277 > - > - > - > - > 16274429 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.2509 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2447 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2468 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6786 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6786 0.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002993 > ALDRICH > 369314 > FLUKA > 75342 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.6180 1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -1.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 2 3 4 5 6 7 8 9 10 11 M SBL 1 1 1 M SMT 1 CH(CH2)7CH2OH M SBV 1 1 -0.5343 5.0743 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002992 > ALDRICH > 118354 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.8789 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 2 3 4 5 6 7 8 9 10 M SBL 1 1 1 M SMT 1 CH3(CH2)7C^H M SBV 1 1 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009577 > ALDRICH > 30650 > FLUKA > 30652 > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7095 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 9 11 2 0 1 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427117 > ALDRICH > 550973 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002975 > ALDRICH > 111279 > FLUKA > 77020 > - > - > 16274429 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.1659 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 -2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8340 4.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008976 > ALDRICH > 479810 > - > - > - > - > 16274429 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.7910 -0.2048 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.2048 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 9 6 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 6 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008270 > ALDRICH > 367451 > - > - > - > - > 16274429 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9777 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008981 > ALDRICH > 87189 > FLUKA > 87190 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 5 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039971 > ALDRICH > 111244 > FLUKA > 74930 > - > - > 16274429 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9777 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008981 > ALDRICH > T9805 > FLUKA > 87190 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 4 5 6 7 8 M SBL 1 1 3 M SMT 1 CH3(CH2)3C^H M SBV 1 3 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027278 > ALDRICH > 118613 > FLUKA > 67280 > - > - > 16274429 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.2509 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2447 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2468 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6786 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6786 0.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002993 > ALDRICH > O7600 > FLUKA > 75342 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 2.1397 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 4 5 6 7 8 M SBL 1 1 3 M SMT 1 CH3(CH2)3CH^2 M SBV 1 3 -9.7651 5.3954 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009532 > ALDRICH > 111236 > FLUKA > 74910 > - > - > 16274429 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4155 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7083 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7083 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5633 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5633 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009003 > ALDRICH > 74740 > - > - > - > - > 16274429 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4155 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7083 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7083 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5633 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5633 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009003 > ALDRICH > O806 > - > - > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7683 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009568 > ALDRICH > N30404 > FLUKA > 74320 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2247 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008904 > ALDRICH > 344311 > FLUKA > 40480 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2247 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008904 > ALDRICH > D161004 > FLUKA > 40480 > - > - > 16274429 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 3 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 3 1 0 1 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001419 > ALDRICH > D207705 > - > - > - > - > 16274429 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.9690 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -3.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 -3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -2.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 -2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 -3.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1675 -2.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3432 -2.3694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3432 -1.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -2.6683 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4512 -3.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -4.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 11 8 1 0 0 0 0 2 14 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 G 11 8 NO2 G 14 2 OCH3 M CHG 2 11 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 11 12 13 M SBL 1 1 7 M SMT 1 NO2 M SBV 1 7 -0.4200 -0.4300 M SAL 2 2 14 15 M SBL 2 1 8 M SMT 2 OCH3 M SBV 2 8 0.5100 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024826 > ALDRICH > 399299 > - > - > - > - > 16274429 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.1659 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 -2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -2.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8340 4.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008976 > ALDRICH > T57703 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009384 > ALDRICH > 143774 > FLUKA > 76990 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008670 > ALDRICH > 347841 > FLUKA > 30469 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -3.3874 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021826 > ALDRICH > 111090 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7874 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 1 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008668 > ALDRICH > O2501 > FLUKA > 74779 > - > - > 16274429 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.3735 -1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 -1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -1.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 0.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 6 1 0 4 6 1 0 6 7 1 0 2 7 1 0 7 8 2 0 10 11 1 0 11 12 2 0 12 9 1 0 9 1 2 0 10 5 2 0 5 1 1 0 8 13 1 0 8 14 1 0 2 15 1 1 6 16 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216595 > ALDRICH > 432016 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 6.1281 -3.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 -3.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -2.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 -2.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -3.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 -3.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063208 > ALDRICH > 304182 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008663 > ALDRICH > 111589 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002926 > ALDRICH > 424447 > - > - > - > - > 16274429 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 2.7170 -3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 -3.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -3.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3151 -3.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 -3.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 -2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 -3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9543 -3.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 -3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 -3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5936 -2.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -3.0248 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 -2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -3.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 -3.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 11 12 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 6 15 1 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054465 > ALDRICH > 331929 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.7850 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 3 9 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239355 > ALDRICH > 444294 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 4 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008601 > ALDRICH > 118710 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0692 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012292 > ALDRICH > 311200 > - > - > - > - > 16274429 $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 3.7672 -7.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -6.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -5.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -7.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 -6.6840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -6.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9958 -6.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012876 > ALDRICH > 639087 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7713 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791093 > ALDRICH > 73533 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.3205 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 -3.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8854 -3.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 -3.0146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5531 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 -3.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 -3.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093663 > ALDRICH > 513717 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.2182 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -0.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010757 > ALDRICH > 291439 > - > - > - > - > 16274429 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010613 > ALDRICH > 287733 > - > - > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 3.9536 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -2.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -4.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5517 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2713 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9868 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8106 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 1 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 2 1 1 0 0 0 0 11 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009550 > ALDRICH > 227560 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.7935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026093 > ALDRICH > T45004 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000987 > ALDRICH > 254584 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.0044 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 5 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009334 > ALDRICH > 111775 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 1.0486 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 3 5 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009473 > ALDRICH > 477001 > FLUKA > 52960 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009339 > ALDRICH > 111147 > FLUKA > 68470 > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 6.8344 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2344 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 -2.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 -2.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 1 7 1 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063976 > ALDRICH > 268941 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004544 > ALDRICH > 111287 > FLUKA > 77030 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 7.2841 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7645 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7645 -2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 -3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 G 10 2 CH3(CH2)5CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 4 5 6 7 8 9 10 M SBL 1 1 3 M SMT 1 CH3(CH2)5CH^2 M SBV 1 3 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027320 > ALDRICH > 129410 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 4 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008903 > ALDRICH > 126551 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009985 > ALDRICH > 303240 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009297 > ALDRICH > 479861 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009341 > ALDRICH > E14705 > FLUKA > 03180 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 2 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009333 > ALDRICH > 257486 > FLUKA > 66035 > - > - > 16274429 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 4.7342 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 5 8 1 0 6 14 1 0 7 13 1 0 2 8 1 0 2 9 1 0 7 10 1 0 5 11 1 0 6 12 1 0 13 15 1 0 14 16 1 0 12 15 1 0 11 16 1 0 10 17 1 0 17 18 1 0 17 19 1 0 15 20 1 0 16 21 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048380 > ALDRICH > 59229 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 2 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009276 > SIGMA-ALDRICH > M32704 > ALDRICH > 86262 > FLUKA > 66060 > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6535 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009486 > ALDRICH > 111627 > FLUKA > 67440 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3839 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008670 > ALDRICH > 118303 > FLUKA > 30469 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 4 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009407 > ALDRICH > 67470 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002921 > ALDRICH > 108197 > FLUKA > 96330 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.4025 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009475 > ALDRICH > 51920 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.0044 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 5 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009334 > ALDRICH > 68490 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.4025 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009506 > ALDRICH > H3410 > FLUKA > 51880 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008949 > ALDRICH > M67400 > FLUKA > 68512 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 4 5 6 7 8 M SBL 1 1 3 M SMT 1 CH3(CH2)3CH^2 M SBV 1 3 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009517 > ALDRICH > 111058 > FLUKA > 67270 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.4025 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009475 > ALDRICH > 110825 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021940 > ALDRICH > 428973 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.1129 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004470 > ALDRICH > 136816 > FLUKA > 66090 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.7750 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 3 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039930 > ALDRICH > 67500 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 2 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00062992 > ALDRICH > 334111 > FLUKA > 42560 > - > - > 16274429 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6180 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -1.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 2 3 4 5 6 7 8 9 10 11 12 M SBL 1 1 1 M SMT 1 CH(CH2)8CH2OH M SBV 1 1 -1.8885 5.6697 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004750 > ALDRICH > U2008 > FLUKA > 94160 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008602 > ALDRICH > 362247 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.0101 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085300 > ALDRICH > 52985 > - > - > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.6961 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 0.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 10 1 0 4 8 1 0 1 5 2 0 3 6 2 0 5 7 1 0 8 11 1 0 9 12 1 0 7 10 1 0 1 11 1 0 6 12 1 0 2 13 1 0 2 14 1 0 1 15 1 0 3 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002918 > ALDRICH > 277541 > FLUKA > 46191 > - > - > 16274429 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -1.3479 0.1021 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 -0.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 0.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 1.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 -0.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 3 12 2 0 0 0 7 13 1 0 0 0 13 14 1 0 0 0 9 15 1 0 0 0 15 16 1 0 0 0 11 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -6.1335 4.8544 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 14 M SMT 2 OCH3 M SBV 2 14 -6.1335 4.8544 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 17 18 M SBL 3 1 16 M SMT 3 OCH3 M SBV 3 16 -6.4895 4.2364 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008500 > ALDRICH > 175587 > FLUKA > 95110 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.7750 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 2 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039858 > ALDRICH > 67510 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004573 > ALDRICH > P8602 > FLUKA > 77010 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002933 > ALDRICH > 129402 > FLUKA > 66095 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4842 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.0014 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008671 > ALDRICH > 223298 > FLUKA > 92745 > - > - > 16274429 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6503 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6847 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008961 > ALDRICH > D221600 > FLUKA > 44150 > - > - > 16274429 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6503 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6847 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008961 > ALDRICH > 44148 > FLUKA > 44150 > - > - > 16274429 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 3.1600 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 0.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 8 1 0 4 7 1 0 5 12 1 0 6 14 1 0 1 7 1 0 2 8 1 0 1 9 1 0 5 10 1 0 4 11 1 0 12 16 1 0 6 13 1 0 14 15 1 0 11 15 1 0 13 16 1 0 10 17 1 0 17 18 1 0 17 19 1 0 16 20 1 0 15 21 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002919 > ALDRICH > 139912 > FLUKA > 80191 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000987 > ALDRICH > 28115 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 1.0717 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 3 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004737 > ALDRICH > 112046 > FLUKA > 64220 > - > - > 16274429 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 4.3176 2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 1 1 M SMT 1 CH3(CH2)12C^H M SBV 1 1 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008987 > ALDRICH > 222887 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002916 > ALDRICH > 162353 > FLUKA > 66093 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009531 > ALDRICH > 262269 > FLUKA > 51858 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.6976 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 4 7 1 0 1 5 2 0 2 6 2 0 7 8 1 0 1 8 1 0 3 9 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008908 > ALDRICH > M100005 > FLUKA > 64643 > - > - > 16274429 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 9.4317 -3.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9121 -3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3925 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8728 -3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8336 -3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3140 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -2.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 -3.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 2 0 0 0 0 2 1 1 0 0 0 0 10 12 1 0 0 0 0 3 2 1 0 0 0 0 11 13 1 0 0 0 0 4 3 1 0 0 0 0 11 14 1 0 0 0 0 5 4 1 0 0 0 0 14 15 1 0 0 0 0 6 5 1 0 0 0 0 15 16 1 0 0 0 0 7 6 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009993 > ALDRICH > 249033 > - > - > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.6961 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 0.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 10 1 0 4 8 1 0 1 5 2 0 3 6 2 0 5 7 1 0 8 11 1 0 9 12 1 0 7 10 1 0 1 11 1 0 6 12 1 0 2 13 1 0 2 14 1 0 1 15 1 0 3 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002918 > ALDRICH > F203 > FLUKA > 46191 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008897 > ALDRICH > 220159 > FLUKA > 39829 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008897 > ALDRICH > 129259 > FLUKA > 39829 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 0 0 0 2 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008923 > ALDRICH > 190403 > FLUKA > 39820 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.6180 1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 2 3 4 5 6 7 8 9 10 11 M SBL 1 1 1 M SMT 1 CH(CH2)8CH3 M SBV 1 1 0.0243 1.4649 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008956 > ALDRICH > 242527 > FLUKA > 94140 > - > - > 16274429 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 9.8521 -3.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3717 -2.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -3.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2987 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8165 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3343 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 5 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014941 > ALDRICH > 333646 > FLUKA > 87138 > - > - > 16274429 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -0.0841 0.0003 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 0.8823 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 0.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 1.3494 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -0.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -1.3495 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054159 > ALDRICH > 95115 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1430 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 0.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 1 3 2 0 2 4 2 0 3 5 1 0 6 8 1 0 5 7 1 0 4 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002917 > ALDRICH > 163333 > FLUKA > 48799 > - > - > 16274429 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 2.4826 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 1.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 1.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 0.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -1.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0525 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0525 -2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 -1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 5 8 1 0 10 9 2 0 1 17 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 10 25 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 2 9 10 M SMT 1 CH2(CH2)5CH^2 M SBV 1 9 0.7145 0.4125 M SBV 1 10 -2.0092 4.0964 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 18 19 20 21 22 23 24 25 M SBL 2 1 17 M SMT 2 CH3(CH2)6CH^2 M SBV 2 17 0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042735 > ALDRICH > 49960 > - > - > - > - > 16274429 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.9131 -0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 1 0 0 0 6 8 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 6 11 1 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192193 > ALDRICH > 412643 > - > - > - > - > 16274429 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.2070 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 2.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5508 -2.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 21 1 0 0 0 2 5 1 0 0 0 2 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066507 > FLUKA > 75350 > - > - > - > - > 16274429 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -0.2760 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -2.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -2.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -2.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 -2.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -2.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 10 11 12 13 14 15 16 17 18 19 M SBL 1 1 9 M SMT 1 CH2(CH2)8CH3 M SBV 1 9 0.4475 0.3233 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00049084 > ALDRICH > M5773 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3410 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 2 0 5 6 1 0 3 6 1 0 4 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014049 > FLUKA > 00146 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059214 > ALDRICH > 406082 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008595 > ALDRICH > 145491 > FLUKA > 39720 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009531 > ALDRICH > H3208 > FLUKA > 51858 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004556 > ALDRICH > P8807 > FLUKA > 77040 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009295 > ALDRICH > 111805 > FLUKA > 76620 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063207 > FLUKA > 03781 > - > - > - > - > 16274429 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 5.9811 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9811 3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 -1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 M SAL 1 4 17 18 19 20 M SBL 1 1 1 M SMT 1 CH3(CH2)17C^H M SBV 1 1 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009013 > ALDRICH > 184411 > FLUKA > 44877 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.3652 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009386 > ALDRICH > 447153 > FLUKA > 52990 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.1270 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008853 > ALDRICH > 119059 > FLUKA > 39831 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1430 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 0.4727 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 1 3 2 0 2 4 2 0 3 5 1 0 6 8 1 0 5 7 1 0 4 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000243 > ALDRICH > 329118 > FLUKA > 48808 > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -5.3585 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216713 > ALDRICH > 52208 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.1270 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008853 > ALDRICH > 39832 > FLUKA > 39831 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.0729 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 1 6 2 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 6 M SMT 1 ^OCH3 M SBV 1 6 -5.0775 3.6366 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134545 > FLUKA > 06048 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075162 > FLUKA > 66891 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.7662 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 6 1 0 2 4 1 0 1 5 1 0 6 7 1 0 4 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00148974 > FLUKA > 00929 > - > - > - > - > 16274429 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 2.6090 -5.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 -4.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -4.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -4.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 -4.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -4.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 -4.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -4.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -5.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -5.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -5.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 -4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -4.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042936 > ALDRICH > 42823 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008667 > ALDRICH > 258849 > FLUKA > 51692 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008634 > ALDRICH > 268984 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 3 6 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008634 > ALDRICH > 68287 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.3451 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 1 4 1 0 4 5 2 0 2 6 2 0 2 7 1 0 5 8 1 0 5 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009278 > ALDRICH > 289698 > FLUKA > 05700 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.1035 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027079 > ALDRICH > 544612 > - > - > - > - > 16274429 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000984 > ALDRICH > 236306 > FLUKA > 05890 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.8236 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 0.7120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 3 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000248 > ALDRICH > C86405 > FLUKA > 28100 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002923 > ALDRICH > C86006 > FLUKA > 28091 > - > - > 16274429 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008199 > ALDRICH > 241075 > FLUKA > 05810 > - > - > 16274429 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008199 > ALDRICH > 145831 > FLUKA > 05810 > - > - > 16274429 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.3295 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 1.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -0.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -1.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 4 6 2 0 5 7 1 0 6 8 1 0 7 9 2 0 7 10 1 0 8 11 2 0 8 12 1 0 10 13 2 0 9 14 1 0 11 15 1 0 12 16 2 0 13 17 1 0 16 18 1 0 14 17 2 0 15 18 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004793 > ALDRICH > D208000 > FLUKA > 43050 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000242 > ALDRICH > 249904 > FLUKA > 38925 > - > - > 16274429 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8012 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1001 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9718 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9718 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009000 > ALDRICH > 432903 > FLUKA > 51665 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4215 0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039933 > FLUKA > 04645 > - > - > - > - > 16274429 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8012 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1001 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9718 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9718 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009000 > ALDRICH > H1108 > FLUKA > 51665 > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3567 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -0.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 1 3 1 0 1 4 1 0 3 5 2 0 5 6 1 0 6 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063217 > ALDRICH > H12900 > FLUKA > 53056 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 0.7208 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 0.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1250 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 2 2 0 0 0 0 4 6 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674532 > ALDRICH > 61735 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.7361 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 1 3 2 0 2 4 2 0 1 5 1 0 3 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066517 > ALDRICH > 52435 > - > - > - > - > 16274429 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 6.3750 -2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 -3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -3.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -3.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 -3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -2.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -3.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 4 0 0 0 5 11 1 0 0 0 0 3 12 1 4 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026437 > ALDRICH > 74730 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 1.0486 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 3 5 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009473 > ALDRICH > 110892 > FLUKA > 52960 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4339 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 3 5 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066520 > ALDRICH > 538493 > FLUKA > 52955 > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 5.1270 -6.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -8.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -8.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -7.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -7.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -5.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002924 > ALDRICH > B86206 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000242 > ALDRICH > 274372 > FLUKA > 38925 > - > - > 16274429 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.0625 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 0.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4458 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 5 2 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239426 > ALDRICH > 43200 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 2 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008603 > ALDRICH > 557358 > - > - > - > - > 16274429 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 4 1 0 0 0 10 9 2 0 0 0 11 2 1 0 0 0 12 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001515 > ALDRICH > T89109 > - > - > - > - > 16274429 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.3535 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -1.4395 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 1.0312 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2114 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 0.6202 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 3 8 1 0 5 9 1 0 9 10 2 0 11 7 1 0 12 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 2 0 1 18 1 0 18 19 1 0 10 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 19 M SMT 1 ^OCH3 M SBV 1 19 0.3560 -0.6166 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 20 21 22 M SBL 2 1 21 M SMT 2 NO2 M SBV 2 21 -0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03716165 > ALDRICH > 641529 > - > - > - > - > 16274429 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 3.5907 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -7.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -7.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -7.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -5.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -5.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -7.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -4.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 -5.7882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8675 -6.1975 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1555 -4.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -5.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -5.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -7.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 -8.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 16 1 0 0 0 0 1 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 16 17 1 0 0 0 0 G 14 1 OMe G 16 4 OMe M CHG 2 11 1 12 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 14 15 M SBL 1 1 11 M SMT 1 OMe M SBV 1 11 0.6900 -0.4500 M SAL 2 2 16 17 M SBL 2 1 10 M SMT 2 OMe M SBV 2 10 -0.4100 0.6300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065072 > ALDRICH > 639699 > - > - > - > - > 16274429 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1002 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2706 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009010 > SIGMA > N2008 > - > - > - > - > 16274429 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 8 7 2 0 9 8 1 0 10 9 1 0 5 11 1 0 4 12 1 0 12 13 1 0 6 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 0.7120 -0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 14 M SMT 2 OCH3 M SBV 2 14 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192441 > ALDRICH > 404586 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 4 7 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427069 > ALDRICH > 545155 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7157 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.2048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4302 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.6159 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 6 7 8 M SBL 1 1 5 M SMT 1 ^NO2 M SBV 1 5 -5.1095 3.6022 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192353 > ALDRICH > 424595 > - > - > - > - > 16274429 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 9.4313 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9117 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3921 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -3.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -3.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 2 1 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009982 > ALDRICH > 249041 > - > - > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.1257 0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 1.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 1.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 2 0 4 5 2 0 5 9 1 0 6 10 1 0 1 7 2 0 2 8 1 0 9 11 1 0 10 12 1 0 3 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 3 15 1 0 2 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008911 > ALDRICH > H59605 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008906 > ALDRICH > L2602 > FLUKA > 51782 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.6180 1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -1.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 2 3 4 5 6 7 8 9 10 11 M SBL 1 1 1 M SMT 1 CH(CH2)7CH2OH M SBV 1 1 -0.5343 5.0743 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002992 > ALDRICH > 316652 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 8 1 0 8 9 2 0 9 6 1 0 8 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008899 > ALDRICH > 282510 > - > - > - > - > 16274429 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002920 > ALDRICH > 453021 > FLUKA > 05790 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4252 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 2 6 1 0 3 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014057 > ALDRICH > 547115 > - > - > - > - > 16274429 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 1.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 1.5363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 8 10 2 0 7 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 11 12 13 14 M SBL 1 1 11 M SMT 1 CF3 M SBV 1 11 -0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427175 > ALDRICH > 556475 > - > - > - > - > 16274429 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3625 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7917 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 12 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 6 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427246 > ALDRICH > 561010 > - > - > - > - > 16274429 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064458 > ALDRICH > 363359 > FLUKA > 19120 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.7167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4042 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239410 > ALDRICH > 488216 > FLUKA > 19155 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 2 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008937 > ALDRICH > 257931 > - > - > - > - > 16274429 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 4 11 1 0 0 0 6 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427116 > ALDRICH > 550930 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.2982 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 0.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010314 > ALDRICH > 284823 > - > - > - > - > 16274429 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -2.6266 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 1.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 -1.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -1.3492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -1.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -1.3492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 9 1 0 0 0 13 16 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012984 > ALDRICH > D25206 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008638 > ALDRICH > A29003 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 5.1885 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -3.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 -3.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 -2.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 -2.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009277 > ALDRICH > 268976 > - > - > - > - > 16274429 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 -1.8512 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 -2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7841 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9619 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5508 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7287 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 1 25 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 5 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 4 M SMT 1 CH2(CH2)11CH3 M SBV 1 4 -0.4111 -0.7120 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 18 19 20 21 22 23 24 25 M SBL 2 1 17 M SMT 2 CH3(CH2)6CH^2 M SBV 2 17 0.4111 -0.7120 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008988 > ALDRICH > 859885 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0414 -0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 1 3 2 0 2 4 2 0 1 5 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008666 > ALDRICH > 128554 > FLUKA > 52440 > - > - > 16274429 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000984 > ALDRICH > A30702 > FLUKA > 05890 > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.4111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.8221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03789539 > ALDRICH > 697648 > - > - > - > - > 16274429 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 7.7052 -3.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 -3.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -2.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -2.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 -3.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -3.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -4.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -3.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 -1.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2819 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9957 -4.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 -4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4280 -1.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1526 -2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 6 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 5 12 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 3 2 2 0 0 0 0 12 13 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 16 17 1 0 0 0 0 G 12 5 OCH3 G 14 3 OCH3 G 16 4 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 12 13 M SBL 1 1 7 M SDI 1 4 7.1900 -1.3900 6.7800 -1.3900 M SMT 1 OCH3 M SBV 1 7 0.0000 -0.8200 M SAL 2 2 14 15 M SBL 2 1 8 M SDI 2 4 6.7800 -4.1400 7.1900 -4.1400 M SMT 2 OCH3 M SBV 2 8 0.0000 0.8300 M SAL 3 2 16 17 M SBL 3 1 9 M SDI 3 4 8.2800 -2.2500 8.0700 -1.9000 M SMT 3 OCH3 M SBV 3 9 -0.7200 -0.4200 M SDS EXP 3 1 2 3 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009281 > ALDRICH > 221074 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.5880 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -3.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 -5.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -1.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 -0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -0.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 -0.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 10 5 OCH3 G 12 6 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SDI 1 4 5.6000 -1.7300 5.3900 -1.3700 M SMT 1 OCH3 M SBV 1 7 -0.7200 -0.4200 M SAL 2 2 12 13 M SBL 2 1 8 M SDI 2 4 4.5000 -0.8700 4.0900 -0.8700 M SMT 2 OCH3 M SBV 2 8 0.0000 -0.8200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008652 > ALDRICH > 284424 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 4 4 3 2 0 5 4 1 4 6 5 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009385 > ALDRICH > 527408 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1070 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 0.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 8 1 0 1 5 1 0 1 6 1 0 3 7 1 0 8 10 1 0 7 9 1 0 9 10 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002935 > ALDRICH > C83201 > FLUKA > 27480 > - > - > 16274429 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002920 > ALDRICH > 240532 > FLUKA > 05790 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.8521 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 1.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 1 3 2 0 2 4 2 0 3 5 1 0 6 8 1 0 5 7 1 0 4 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063204 > ALDRICH > 268909 > FLUKA > 72170 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4338 -0.2062 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.2062 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 5 8 2 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216611 > ALDRICH > 434175 > - > - > - > - > 16274429 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -1.4440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -1.4440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 1.4440 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 1 9 1 0 3 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 3 14 1 0 7 15 1 0 12 16 1 0 4 17 1 0 4 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000837 > ALDRICH > 123897 > - > - > - > - > 16274429 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 3.0849 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -1.2245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0358 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 -1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 -0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -1.5269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2398 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 -0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 -2.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 2 9 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 1 0 0 0 2 1 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03412455 > ALDRICH > 14462 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093677 > ALDRICH > 514926 > - > - > - > - > 16274429 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009280 > ALDRICH > 111848 > FLUKA > 78970 > - > - > 16274429 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 4.5925 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 -6.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -7.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 -6.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -5.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -7.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 -5.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 -6.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 -4.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -5.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1600 -5.5951 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1250 -4.5786 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.8708 -6.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -8.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -4.7667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 -5.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -4.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -4.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -4.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -5.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -6.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 3 4 2 0 0 0 0 13 15 2 0 0 0 0 9 13 1 0 0 0 0 4 5 1 0 0 0 0 7 16 1 0 0 0 0 5 6 2 0 0 0 0 6 17 1 0 0 0 0 6 1 1 0 0 0 0 12 18 1 0 0 0 0 2 7 1 0 0 0 0 18 19 1 0 0 0 0 5 8 1 0 0 0 0 19 20 2 0 0 0 0 8 9 2 0 0 0 0 20 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 2 0 0 0 0 8 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411324 > ALDRICH > 641537 > - > - > - > - > 16274429 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3535 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 9 11 2 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427119 > ALDRICH > 551198 > - > - > - > - > 16274429 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.5907 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -7.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -7.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -7.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -5.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -5.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -6.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -7.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -4.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 -5.7882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8675 -6.1975 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1555 -4.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -7.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 4 2 0 0 0 0 4 14 1 0 0 0 0 M CHG 2 11 1 12 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01204157 > ALDRICH > 639680 > - > - > - > - > 16274429 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.0573 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -8.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -7.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1983 -7.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -8.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1983 -6.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -9.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 -7.1299 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3342 -7.5391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6222 -6.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 8 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01317584 > ALDRICH > 639672 > - > - > - > - > 16274429 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.4615 -4.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -5.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -5.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -5.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -4.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -4.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -4.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -4.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -5.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -3.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 -4.1466 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7384 -4.5558 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0264 -3.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -5.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 14 1 0 0 0 0 M CHG 2 11 1 12 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060551 > ALDRICH > 639729 > - > - > - > - > 16274429 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 10 1 0 0 0 11 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 11 1 0 0 0 9 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09038414 > ALDRICH > 663255 > - > - > - > - > 16274429 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013769 > ALDRICH > 662844 > - > - > - > - > 16274429 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.5798 0.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -1.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 -1.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 0.2704 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054764 > ALDRICH > 415014 > - > - > - > - > 16274429 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.2542 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7583 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 3 2 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 10 12 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 11 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210052 > ALDRICH > 53678 > - > - > - > - > 16274429 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001661 > ALDRICH > 111015 > FLUKA > 66760 > - > - > 16274429 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.3295 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 3 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 5 10 1 0 7 11 1 0 10 12 2 0 9 13 1 0 8 14 2 0 12 15 1 0 11 16 2 0 13 15 2 0 14 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004791 > ALDRICH > D206008 > FLUKA > 42820 > - > - > 16274429 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.9958 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -3.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2875 -4.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2208 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -4.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3495 -5.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -3.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 -5.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 2 3 1 0 0 0 0 6 10 2 0 0 0 0 1 4 1 0 0 0 0 3 11 1 6 0 0 0 4 5 1 0 0 0 0 4 12 1 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066603 > ALDRICH > 456055 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 4.9292 -6.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6404 -6.0125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3583 -6.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6404 -5.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0689 -7.6646 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0689 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5511 -7.9635 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 G 6 5 NO2 M CHG 2 6 1 8 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 6 7 8 M SBL 1 1 3 M SMT 1 NO2 M SBV 1 3 -0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051519 > ALDRICH > 632902 > - > - > - > - > 16274429 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008612 > FLUKA > 85959 > - > - > - > - > 16274429 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008612 > FLUKA > 85960 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 2 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -7.0738 4.9754 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002922 > ALDRICH > 223735 > FLUKA > 27740 > - > - > 16274429 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008583 > ALDRICH > D206806 > FLUKA > 42740 > - > - > 16274429 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.1768 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 -0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 4 12 1 0 0 0 12 13 1 0 0 0 5 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ^OCH3 M SBV 1 10 -7.3501 3.1031 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 OCH3 M SBV 2 12 -6.2821 2.8975 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 14 15 M SBL 3 1 14 M SMT 3 OCH3 M SBV 3 14 -6.2821 4.1307 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064457 > ALDRICH > 231282 > - > - > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 4.1948 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8321 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 -3.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009533 > ALDRICH > 111201 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.4139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8 1 2 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 8 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 9 2 0 0 0 6 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051362 > FLUKA > 94907 > - > - > - > - > 16274429 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 15 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003576 > FLUKA > 94901 > - > - > - > - > 16274429 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0015 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 7 1 0 1 4 2 0 1 5 1 0 5 6 1 0 7 8 1 0 5 8 1 0 2 3 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001576 > FLUKA > 94952 > - > - > - > - > 16274429 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001514 > FLUKA > 94940 > - > - > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.4558 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3125 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055641 > ALDRICH > 418994 > - > - > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4155 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2705 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2705 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008991 > ALDRICH > H2131 > FLUKA > 52278 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 1.6457 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 2 3 4 5 6 M SBL 1 1 1 M SMT 1 CH3(CH2)3C^H M SBV 1 1 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009505 > ALDRICH > 240761 > FLUKA > 52940 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 1.6457 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 2 3 4 5 6 M SBL 1 1 1 M SMT 1 CH3(CH2)3C^H M SBV 1 1 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009505 > ALDRICH > 320323 > FLUKA > 52940 > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 1.6457 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 2 3 4 5 6 M SBL 1 1 1 M SMT 1 CH3(CH2)3C^H M SBV 1 1 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009505 > ALDRICH > 230545 > FLUKA > 52940 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 6 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000983 > ALDRICH > 302791 > - > - > - > - > 16274429 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.1484 -1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 -1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 6 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 16 11 1 0 0 0 17 16 2 0 0 0 14 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168066 > FLUKA > 95070 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6503 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004581 > ALDRICH > H12854 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 2 0 0 0 3 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008662 > ALDRICH > 118559 > - > - > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004543 > ALDRICH > B86400 > - > - > - > - > 16274429 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4155 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2705 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2705 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008991 > ALDRICH > H7009 > FLUKA > 52278 > - > - > 16274429 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.1502 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005838 > ALDRICH > 329606 > - > - > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7683 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008669 > ALDRICH > 258954 > - > - > - > - > 16274429 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.3206 -0.3167 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -2.3206 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -0.3167 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.9377 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.3167 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 0.6952 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 7 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00054778 > ALDRICH > 446343 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1385 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 11 M SMT 1 ^NO2 M SBV 1 11 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017045 > ALDRICH > 362468 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000986 > ALDRICH > 187186 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.1935 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 -0.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -0.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -0.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009713 > ALDRICH > 237604 > - > - > - > - > 16274429 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.0320 -3.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 -3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 -3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6301 -3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 -3.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -4.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 -2.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -2.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -2.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -2.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -2.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015568 > ALDRICH > 547107 > - > - > - > - > 16274429 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.7751 -0.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 -1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 1 8 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 2 13 1 0 0 0 2 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863718 > ALDRICH > 513725 > - > - > - > - > 16274429 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008651 > ALDRICH > A29402 > FLUKA > 05840 > - > - > 16274429 $$$$ 6 4 0 0 0 0 0 0 0 0 1 V2000 -2.0890 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -0.0690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05663670 > ALDRICH > 597678 > - > - > - > - > 16274429 $$$$ 26 29 0 0 0 0 0 0 0 0 1 V2000 0.0113 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 2 6 1 0 3 7 2 0 3 8 1 0 4 9 2 0 4 10 1 0 5 11 2 0 5 12 1 0 6 13 2 0 6 14 1 0 7 15 1 0 8 16 2 0 9 17 1 0 10 18 2 0 11 19 1 0 12 20 2 0 13 21 1 0 14 22 2 0 16 23 1 0 18 24 1 0 20 25 1 0 22 26 1 0 17 24 2 0 15 23 2 0 21 26 2 0 19 25 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004764 > ALDRICH > T26204 > FLUKA > 88004 > - > - > 16274429 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008665 > ALDRICH > P4607 > FLUKA > 76625 > - > - > 16274429 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.4215 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014059 > ALDRICH > 547123 > - > - > - > - > 16274429 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.3711 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 1.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 1 3 2 0 4 5 1 0 1 5 1 0 6 7 2 0 7 11 1 0 4 8 1 0 3 9 1 0 2 10 1 0 11 12 1 0 2 12 1 0 2 13 1 0 3 14 1 0 6 15 1 0 6 16 1 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129082 > FLUKA > 19003 > - > - > - > - > 16274429 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 5 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008621 > ALDRICH > 69200 > - > - > - > - > 16274429 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1270 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011655 > ALDRICH > 40288 > - > - > - > - > 16274429 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1270 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 6 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011655 > ALDRICH > 646369 > - > - > - > - > 16274429 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 6 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008617 > FLUKA > 69191 > - > - > - > - > 16274429 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7115 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 5 8 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014936 > ALDRICH > 69180 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0553 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 6 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____707708 > ALDRICH > 707708 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07698630 > ALDRICH > 706787 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 4 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060911 > ALDRICH > 706744 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 8 2 1 0 9 8 1 0 9 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048186 > ALDRICH > 706728 > - > - > - > - > 16274429 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.4423 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.4423 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 13 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00448009 > ALDRICH > 705721 > - > - > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.7021 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 0.2062 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____691194 > ALDRICH > 691194 > - > - > - > - > 16274429 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0050 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 0.2062 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____690961 > ALDRICH > 690961 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1273 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -0.6080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045227 > ALDRICH > 688797 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.2328 -5.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 -6.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -7.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 -6.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 -5.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -5.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 -5.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -4.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 -7.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -8.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -4.1816 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0885 -3.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 -4.5927 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 3 9 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 9 3 OCH3 G 11 8 NO2 M CHG 2 11 1 13 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 9 10 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 0.0000 0.8200 M SAL 2 3 11 12 13 M SBL 2 1 6 M SMT 2 NO2 M SBV 2 6 -0.7100 -0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024822 > ALDRICH > 568686 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 3 8 1 0 0 0 9 7 1 0 0 0 10 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01319553 > ALDRICH > 706736 > - > - > - > - > 16274429 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 2 1 0 8 7 1 0 8 9 2 0 1 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00272573 > ALDRICH > 706760 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.8784 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 6 1 0 5 7 1 0 7 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10566029 > ALDRICH > 711578 > - > - > - > - > 16274429 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1322 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00060912 > ALDRICH > 712124 > - > - > - > - > 16274429 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.1105 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 1 4 1 0 3 5 1 0 6 4 1 0 7 6 2 0 3 8 1 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____708534 > ALDRICH > 708534 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.4113 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 1 4 1 0 3 5 1 0 6 4 1 0 7 6 2 0 5 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____708771 > ALDRICH > 708771 > - > - > - > - > 16274429 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 3 5 2 0 1 6 1 0 7 6 1 0 8 7 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09029675 > ALDRICH > 691119 > - > - > - > - > 16274429 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4314 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 1 0 9 11 2 0 2 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039314 > ALDRICH > 690457 > - > - > - > - > 16274429 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.1422 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 4 5 1 0 4 6 2 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059386 > ALDRICH > 688827 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 3 5 2 0 2 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00061520 > ALDRICH > 691321 > - > - > - > - > 16274429 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.4423 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.4423 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 12 15 1 0 0 0 2 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11656169 > ALDRICH > 701696 > - > - > - > - > 16274429 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 2 4 1 0 3 5 1 0 5 6 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 5 6 M SBL 1 1 4 M SMT 1 CN M SBV 1 4 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008071 > ALDRICH > 690538 > - > - > - > - > 16274429 $$$$