12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4800 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 0.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 0.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 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 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001955 > ALDRICH > 185167 > 3-(Benzylamino)propionitrile > 160.22 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 6 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002840 > ALDRICH > B22003 > 2-Benzylaminoethanol > 151.21 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 1.3887 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -0.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003018 > ALDRICH > 128937 > N-Benzylaniline > 183.25 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 0.3397 -0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 0.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 -0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -3.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -3.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 1.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 3.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 3.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -2.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004276 > ALDRICH > 301515 > N-Tritylglycine > 317.38 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.2998 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004770 > ALDRICH > D34108 > Dibenzylamine > 197.28 $$$$ 26 29 0 0 1 0 0 0 0 0 1 V2000 3.2699 -4.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 -5.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -5.7768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -5.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -4.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 -5.6388 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7370 -5.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 -4.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -6.3517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0626 -6.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -7.5640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3419 -8.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 -8.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 -6.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2130 -7.3301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9170 -7.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -6.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -3.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -3.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -3.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -4.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -4.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 1 6 2 0 0 0 0 6 15 1 0 0 0 0 16 17 1 0 0 0 0 10 7 1 1 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 17 18 1 6 0 0 0 16 19 1 6 0 0 0 11 12 1 0 0 0 0 15 20 1 0 0 0 0 16 10 1 0 0 0 0 20 21 1 0 0 0 0 17 12 1 0 0 0 0 21 22 2 0 0 0 0 3 4 1 0 0 0 0 22 23 1 0 0 0 0 4 5 2 0 0 0 0 23 24 2 0 0 0 0 5 6 1 0 0 0 0 24 25 1 0 0 0 0 4 7 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005740 > FLUKA > 13155 > N6-Benzyladenosine > 357.36 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006251 > ALDRICH > 195057 > 2-Benzylaminopyridine > 184.24 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7344 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -0.4585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -0.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 -2.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1309 -1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006252 > DiscoveryCPR > CPR6252 > 2-(4-METHOXYBENZYLAMINO)PYRIDINE, 97% > 214.269 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006253 > ALDRICH > 250430 > 2-Benzylamino-4-methylpyridine > 198.26 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006370 > ALDRICH > 284599 > Anabasine > 162.23 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006896 > ALDRICH > T13005 > 1,2,3,4-Tetrahydroisoquinoline > 133.19 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.4333 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 0.6556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008289 > ALDRICH > B25606 > N-Benzylmethylamine > 121.18 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3180 0.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -0.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -0.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 0.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -2.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -0.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 0.6112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 2.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008334 > ALDRICH > 127191 > N'-Benzyl-N,N-dimethylethylenediamine > 178.27 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008798 > ALDRICH > 219207 > N-Benzyl-tert-butylamine > 163.26 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0044 -3.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -3.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -3.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -3.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -2.8925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0787 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5529 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008863 > ALDRICH > 136964 > N-Isopropylbenzylamine > 149.23 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0139 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 0.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009031 > ALDRICH > 126993 > N-Ethylbenzylamine > 135.21 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0543 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 0.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -0.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -0.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 5 1 0 1 4 1 0 1 5 1 0 6 7 1 0 3 7 1 0 4 8 1 0 6 9 2 0 6 10 1 0 8 11 1 0 9 12 1 0 10 13 2 0 13 14 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009174 > ALDRICH > B22704 > N-Benzylglycine ethyl ester > 193.24 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.9254 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 0.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009427 > ALDRICH > 247111 > N-Butylbenzylamine > 163.26 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5171 0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1394 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1394 -3.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0594 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0594 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0594 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 3.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0594 2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009624 > ALDRICH > 261742 > N-Benzyl-2-phenethylamine > 211.3 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 15 16 1 0 16 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009933 > ALDRICH > 270083 > 9-(Methylaminomethyl)anthracene > 221.3 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3080 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 0.4125 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012192 > ALDRICH > 303615 > N-[(Trimethylsilyl)methyl]benzylamine > 193.36 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.5149 3.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 4.7326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 2.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 3.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 2.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -4.7326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012555 > ALDRICH > 262315 > N-Methyl-1-naphthalenemethylamine hydrochloride > 207.7 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 3.8092 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -6.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -6.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -6.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -5.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -6.9097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6671 -6.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -5.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -5.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -7.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -6.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -5.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -6.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -6.1833 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012741 > ALDRICH > 244201 > 1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline hydrobromide > 260.13 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 8.5708 -6.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3958 -6.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -6.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -7.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -6.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 -7.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -7.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -6.3255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6692 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 -5.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 -5.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8076 -6.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012743 > ALDRICH > 214930 > 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride > 213.66 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 7.3208 -6.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 -6.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -6.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -7.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -7.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -6.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 -7.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -7.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -6.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -5.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -7.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -6.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -7.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 3 13 1 0 0 0 0 1 2 1 0 0 0 0 4 14 1 0 0 0 0 13 15 1 0 0 0 0 3 4 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012744 > ALDRICH > 291919 > 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride > 229.7 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -7.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -7.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 -7.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -6.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 -6.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -4.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -6.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -5.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -5.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -4.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 -5.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -8.5955 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5394 -9.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -9.0066 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 8 10 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 9 1 0 0 0 0 3 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 3 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 0.0000 0.8400 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012845 > ALDRICH > 221910 > 4-Nitro-N-propylbenzylamine hydrochloride > 230.69 $$$$ 11 11 0 0 0 1 V2000 0.7379 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2862 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 2.1172 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6655 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9414 1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 3.1621 0.3310 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9931 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7207 -1.7655 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.5448 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3724 1.0207 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 5 9 1 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013624 > DiscoveryCPR > CPS3624 > N-(3,4-DICHLOROBENZYL)-N-METHYLAMINE > 190.072 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013627 > DiscoveryCPR > CPS3627 > N-(2-CHLOROBENZYL)-N-METHYLAMINE > 155.62 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.8563 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -1.4289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.4289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 4 10 2 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013628 > DiscoveryCPR > CPS3628 > N-(2-CHLORO-6-FLUOROBENZYL)-N-METHYLAMINE > 173.617 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 4.6315 -4.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -4.3962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7205 -5.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 -3.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 -3.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -5.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -5.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 -4.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -6.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -6.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 -4.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2730 -3.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -6.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 9 14 2 0 0 0 0 13 15 2 0 0 0 0 12 16 2 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015010 > ALDRICH > 431737 > (R)-(+)-N-Benzyl-alpha-methylbenzylamine > 211.3 $$$$ 11 11 0 0 0 1 V2000 0.9241 -0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3897 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 1.9828 -1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 1.1862 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4276 0.0828 0.0000 N 0 0 0 0 0 0 0 0 0 3.3034 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 2.5069 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7379 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 3.5690 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7966 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1207 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 6 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 7 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015197 > DiscoveryCPR > CPS5197 > BENZYL-PROPYL-AMINE > 149.236 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.4984 1.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -1.2936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 4 5 2 0 2 5 1 0 1 6 1 0 2 7 2 0 8 10 2 0 3 9 1 0 7 10 1 0 6 11 1 0 9 11 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00016913 > SIGMA > N3018 > (+/-)-Nornicotine > 148.2 $$$$ 10 10 0 0 0 1 V2000 0.5103 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0.0483 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4103 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 1.9276 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3690 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8172 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 2.8621 0.4724 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3069 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 4.2793 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7241 0.4345 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 6 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00018749 > DiscoveryCPR > CPS8749 > (4-CHLORO-BENZYL)-METHYL-AMINE > 155.627 $$$$ 12 12 0 0 0 0 1 V2000 1.6076 -2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020622 > DiscoveryCPR > CPT0622 > 3-(BENZYLAMINO)PROPAN-1-OL > 165.234 $$$$ 9 9 0 0 0 1 V2000 0.1034 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3069 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8966 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 1.4793 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7103 1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2966 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 2.4690 0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7000 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 3.8724 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 7 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023610 > DiscoveryCPR > CPT3610 > N-METHYL-N-(3-PYRIDYLMETHYL)AMINE > 122.17 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023632 > ALDRICH > 367095 > 4-(Ethylaminomethyl)pyridine > 136.19 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4265 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00025755 > ALDRICH > 593958 > 2-Methoxy-N-methylbenzylamine > 151.21 $$$$ 12 12 0 0 0 0 1 V2000 1.1312 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00026704 > DiscoveryCPR > CPT6704 > 4-METHOXY-N-ETHYLBENZYLAMINE > 165.234 $$$$ 25 28 0 0 1 0 0 0 0 0 1 V2000 5.8772 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 -2.6608 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0769 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 -3.5610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0583 -2.4819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 -1.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 -1.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3909 -3.9732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2655 -2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 -4.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 -4.9099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1912 -4.8209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8683 -5.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 -5.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2203 -3.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 -5.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 0.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -0.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 2 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 13 15 1 1 0 0 0 16 15 1 0 0 0 0 9 17 1 6 0 0 0 14 18 1 6 0 0 0 8 7 2 0 0 0 0 10 6 2 0 0 0 0 14 13 1 0 0 0 0 8 19 1 0 0 0 0 2 1 1 0 0 0 0 19 20 1 0 0 0 0 3 1 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 2 1 1 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037987 > SIGMA > K3000 > Kinetin riboside > 347.33 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -0.9638 -4.3315 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2635 -5.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -5.0804 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9638 -3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -2.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -2.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -2.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -0.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -0.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 1.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 4.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 4.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 5.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038006 > SIGMA > B1889 > 4-Benzylamino-7-nitrobenzofurazan > 270.2 $$$$ 15 16 0 0 0 1 V2000 2.1276 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 1.0586 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 3.1931 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 2.1276 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0069 -0.4034 0.0000 N 0 0 0 0 0 0 0 0 0 4.2690 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 3.1931 1.4276 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0517 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 4.2690 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1276 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1276 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2000 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2000 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2621 -0.4034 0.0000 N 0 0 0 0 0 0 0 0 0 -4.2621 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 6 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 2 0 0 0 13 15 2 0 0 0 7 9 1 0 0 0 14 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038043 > DiscoveryCPR > CPU8043 > 3,3'-DIPICOLYLAMINE, >97% > 199.256 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 4.2166 -8.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -8.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -9.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -8.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -8.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -9.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -9.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -8.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -10.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 -10.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -11.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -12.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 -13.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 -13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 -13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -12.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -7.2167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2147 -6.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -6.8070 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2133 -14.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -14.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 15 21 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 21 22 1 0 0 0 0 G 18 2 NO2 G 21 15 OCH3 M CHG 2 18 1 20 -1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 3 18 19 20 M SBL 1 1 16 M SDI 1 4 3.7000 -7.4900 3.2900 -7.4900 M SMT 1 NO2 M SBV 1 16 0.0000 -0.8300 M SAL 2 2 21 22 M SBL 2 1 17 M SDI 2 4 4.0000 -13.9600 4.4100 -13.9600 M SMT 2 OCH3 M SBV 2 17 0.0000 0.8200 M SDS EXP 2 1 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042778 > FLUKA > 64865 > 4-(4-Methoxybenzylamino)-7-nitrobenzofurazan > 300.27 $$$$ 10 10 0 0 1 0 0 0 0 0 1 V2000 6.1250 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -6.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8375 -5.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -8.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -8.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -8.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 2 7 1 1 0 0 0 8 5 2 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 9 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044966 > ALDRICH > 394009 > (R)-(+)-N,alpha-Dimethylbenzylamine > 135.21 $$$$ 11 11 0 0 0 1 V2000 0.5000 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4103 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0.0379 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 1.9172 -0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8172 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0.0862 -2.5276 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.3793 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 2.8379 0.7448 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3138 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 4.2552 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7276 0.6690 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 7 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00045185 > DiscoveryCPR > CPV5185 > (2,4-DICHLOROBENZYL)METHYLAMINE > 190.072 $$$$ 12 12 0 0 0 1 V2000 0.9621 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3448 -0.6138 0.0000 C 0 0 3 0 0 0 0 0 0 1.9828 -1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 1.2345 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3448 0.2759 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6172 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 3.2759 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 2.5345 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6379 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 3.5621 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6586 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9517 0.3310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 7 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 8 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00045973 > DiscoveryCPR > CPV5973 > 2-(1-PHENYL-ETHYLAMINO)-ETHANOL > 165.234 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.9106 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 1 0 11 12 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -3.9951 3.3766 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047455 > ALDRICH > 344761 > 3-(3-Pyridylmethylamino)propionitrile > 161.2 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.3569 0.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 -1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 -1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 5 7 1 0 3 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051599 > DiscoveryCPR > CPW1599 > N-BENZYLAMINOACETALDEHYDE DIETHYL ACETAL, 95% > 223.314 $$$$ 10 11 0 0 0 0 1 V2000 0.1275 -1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -0.6472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -0.3923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3575 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9121 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9121 0.6472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052889 > DiscoveryCPR > CPW2889 > 2-THIOPHEN-2-YL-PYRROLIDINE > 153.248 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.2716 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -0.7247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 -0.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -0.3122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -0.0873 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 11 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00055180 > SIGMA > T101 > Gaboxadol hydrochloride > 176.6 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 4.8522 -3.2412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0272 -3.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 -4.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -4.5107 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7723 -4.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3354 -2.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 -2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 -3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 -4.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 -4.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3979 -4.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8104 -4.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3979 -3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -5.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -5.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -6.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -6.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 -5.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8553 -5.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 4 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 1 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 5 2 1 0 0 0 0 18 19 1 0 0 0 0 1 6 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00059060 > DiscoveryCPR > CPW9060 > N,N'-Dibenzyl-3-aminopyrrolidine > 266.38 $$$$ 16 17 0 0 0 1 V2000 -0.3862 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3862 0.2793 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1586 -1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0.3862 -1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0.3862 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1586 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0.3862 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0.3862 1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3862 -2.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3862 2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 1.1586 2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3862 -3.3138 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3862 2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 1.1586 2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0.3862 -3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0.3862 3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 6 9 2 0 0 0 8 10 1 0 0 0 8 11 2 0 0 0 9 12 1 0 0 0 10 13 2 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 7 9 1 0 0 0 14 16 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00059298 > DiscoveryCPR > CPW9298 > N-BENZYL-P-ANISIDINE, 99% > 213.279 $$$$ 17 18 0 0 0 1 V2000 1.1931 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 2.3276 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0655 -0.1276 0.0000 N 0 0 0 0 0 0 0 0 0 1.3310 -2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 3.5862 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 2.1931 1.4690 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1759 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 2.5897 -2.6552 0.0000 C 0 0 0 0 0 0 0 0 0 3.7241 -1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 3.3172 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4345 -0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 3.1828 3.6552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5724 1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5690 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8310 1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8276 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9655 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 15 17 2 0 0 0 8 9 1 0 0 0 16 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00059373 > DiscoveryCPR > CPW9373 > N-BENZYL-O-PHENETIDINE > 227.305 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 6.3286 -4.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -4.8538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7490 -5.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 -5.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9874 -6.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 -4.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -4.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8078 -6.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 -3.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 -5.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -5.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -6.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -7.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 -7.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -6.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 9 8 2 0 0 0 0 2 10 1 0 0 0 0 2 1 1 6 0 0 0 2 11 1 0 0 0 0 3 1 1 0 0 0 0 11 12 2 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 5 4 2 0 0 0 0 13 14 2 0 0 0 0 6 4 1 0 0 0 0 14 15 1 0 0 0 0 7 6 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00066325 > ALDRICH > 427470 > (S)-(-)-N-Benzyl-alpha-methylbenzylamine > 211.3 $$$$ 10 10 0 0 1 0 0 0 0 0 1 V2000 5.6833 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -5.6542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3292 -5.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 6 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 9 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067113 > ALDRICH > 401358 > (S)-(-)-N,alpha-Dimethylbenzylamine > 135.21 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.0596 2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 1.1329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -2.3541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 9 1 0 0 0 8 11 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068718 > SIGMA > S1273 > (+/-)-Salsolinol hydrochloride > 215.68 $$$$ 9 9 0 0 0 0 1 V2000 -2.3999 -0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 0.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00069030 > DiscoveryCPR > CPX9030 > ETHYL-FURAN-2-YLMETHYL-AMINE > 125.17 $$$$ 27 29 0 0 1 0 0 0 0 0 1 V2000 4.7976 -4.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9464 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 -5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -4.4093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5368 -4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 -6.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 -6.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5937 -6.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7685 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 -5.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -6.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -6.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -6.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5649 -5.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -7.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -7.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -6.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -6.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2039 -7.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 -7.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 -7.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -7.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 -3.8894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 2 0 0 0 0 2 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 3 16 1 0 0 0 0 11 17 2 0 0 0 0 15 19 1 0 0 0 0 14 21 1 0 0 0 0 10 22 1 0 0 0 0 16 24 1 0 0 0 0 6 26 1 6 0 0 0 1 2 1 0 0 0 0 18 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 20 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 24 25 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 26 27 1 0 0 0 0 G 24 16 OCH3 G 19 15 CH3O G 22 10 OCH3 G 21 14 CH3O G 26 6 NHCH3 M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP M SLB 5 1 1 2 2 3 3 4 4 5 5 M SAL 1 2 24 25 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 -0.4200 0.6300 M SAL 2 2 18 19 M SBL 2 1 11 M SMT 2 CH3O M SBV 2 11 0.3600 0.6900 M SAL 3 2 22 23 M SBL 3 1 13 M SMT 3 OCH3 M SBV 3 13 -0.6100 0.4500 M SAL 4 2 20 21 M SBL 4 1 12 M SMT 4 CH3O M SBV 4 12 0.7500 0.1300 M SAL 5 2 26 27 M SBL 5 1 15 M SMT 5 NHCH3 M SBV 5 15 -0.6800 -0.5200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075459 > SIGMA > D7385 > Demecolcine > 371.43 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.1659 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -0.4182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -0.4182 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 1 10 1 0 0 0 5 10 2 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 13 14 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00078115 > DiscoveryCPR > CPY8115 > 1,2,3,4-TETRAHYDRO-6,7-ISOQUINOLINEDIOL HYDROBROMIDE > 246.103 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 -0.7543 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 0.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 0.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 8 12 1 0 0 0 9 13 2 0 0 0 10 14 1 0 0 0 11 15 1 0 0 0 12 16 2 0 0 0 13 16 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 15 19 1 0 0 0 17 20 1 0 0 0 18 21 1 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00079040 > SIGMA > C4665 > Camylofine dihydrochloride > 393.39 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 -2.8566 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 1.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 2.2191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 7 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 25 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SMT 1 • HCl M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00079301 > SIGMA > F7265 > Fendiline hydrochloride > 351.91 $$$$ 27 29 0 0 1 0 0 0 0 0 1 V2000 3.5542 -6.9542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5458 -6.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -5.1292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2792 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -5.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -7.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -7.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -9.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -9.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -9.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -9.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -9.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -9.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -8.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -8.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -10.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -10.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 10 2 0 0 0 0 15 12 2 0 0 0 0 16 11 2 0 0 0 0 17 13 2 0 0 0 0 3 6 1 0 0 0 0 8 3 1 0 0 0 0 17 16 1 0 0 0 0 15 14 1 0 0 0 0 1 2 1 1 0 0 0 3 2 1 1 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 7 1 0 0 0 0 9 1 1 0 0 0 0 19 21 1 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 22 18 2 0 0 0 0 23 19 2 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00082465 > SIGMA > M107 > (+)-MK-801 hydrogen maleate > 337.37 $$$$ 28 30 0 0 1 0 0 0 0 0 1 V2000 2.1934 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 -0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -0.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 0.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 1.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -1.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 0.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -0.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 1.6304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 6 7 2 0 0 0 3 8 2 0 0 0 1 9 1 0 0 0 2 10 1 0 0 0 27 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 27 15 1 0 0 0 11 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 11 2 0 0 0 16 12 1 0 0 0 15 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 15 1 0 0 0 14 25 1 0 0 0 27 26 1 1 0 0 27 13 1 0 0 0 12 28 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00082466 > SIGMA > M108 > (-)-MK-801 hydrogen maleate > 337.37 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.9199 1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 2.6732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 2.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 -2.6732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -1.8497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 0.5864 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 5 10 1 6 0 0 11 10 1 0 0 0 3 12 1 1 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00083178 > SIGMA > I119 > Indatraline hydrochloride > 328.66 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.8173 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 0.8183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00085541 > DiscoveryCPR > CPZ5541 > N-BENZYL-BETA-ALANINE ETHYL ESTER, 98% > 207.275 $$$$ 16 17 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00089263 > DiscoveryCPR > CPZ9263 > N-BENZYL-2-PYRIDIN-2-YLETHYLAMINE > 212.294 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00129044 > DiscoveryCPR > CQD9044 > 2,2'-DIPICOLYLAMINE > 199.25 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.4690 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 3.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -0.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 2.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 -3.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -3.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00134358 > ALDRICH > 371580 > 3-(Carboxymethylaminomethyl)-4-hydroxybenzoic acid > 225.2 $$$$ 14 15 0 0 1 0 0 0 0 0 1 V2000 5.3410 -6.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -7.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -7.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 -7.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 -6.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -6.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 -6.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -6.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -7.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 -7.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -5.2129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2680 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -4.8018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -5.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00137641 > ALDRICH > 461474 > (R)-(+)-N-Methyl-1-(1-naphthyl)ethylamine > 185.26 $$$$ 14 15 0 0 1 0 0 0 0 0 1 V2000 5.3410 -6.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -7.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -7.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 -7.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 -6.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -6.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 -6.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -6.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -7.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 -7.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -5.2129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2680 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -4.8018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -5.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00137642 > ALDRICH > 461482 > (S)-(-)-N-Methyl-1-(1-naphthyl)ethylamine > 185.26 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.5652 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 1.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 1.3507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 0.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 0.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 0.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00142934 > DiscoveryCPR > CQF2934 > 2-HYDROXY-N-METHYLBENZYLAMINE HYDROCHLORIDE > 173.642 $$$$ 13 14 0 0 1 0 0 0 0 0 1 V2000 6.6497 -6.8561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 -6.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3235 -5.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 -5.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -6.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9503 -7.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 -6.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 -5.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 -4.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -5.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -7.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -6.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -6.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 7 2 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 5 7 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00144533 > ALDRICH > 421626 > (S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid > 177.2 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.4889 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 -0.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 6 1 1 0 0 0 0 10 14 2 0 0 0 0 2 3 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00144850 > DiscoveryCPR > CQF4850 > N-BENZYLGLYCINE ETHYL ESTER HYDROCHLORIDE, 98% > 229.705 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 10 1 0 12 11 1 0 12 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00144934 > DiscoveryCPR > CQF4934 > N-METHYL-1-NAPHTHYLMETHYLAMINE > 171.24 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 0.1083 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -2.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5324 -1.6083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8204 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 5 8 1 1 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 2 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 7 1 6 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00145421 > DiscoveryCPR > CQF5421 > TRANS-2-BENZYLAMINO-1-CYCLOHEXANOL > 205.299 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 5.9917 -6.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2667 -5.8750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7042 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 1 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 1 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 12 13 1 0 0 0 0 16 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151395 > ALDRICH > 405094 > cis-(1R,2S)-(+)-2-(Benzylamino)cyclohexanemethanol > 219.32 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 5.9917 -6.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2667 -5.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7042 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 6 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 6 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 12 13 1 0 0 0 0 16 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151396 > ALDRICH > 405086 > cis-(1S,2R)-(-)-2-(Benzylamino)cyclohexanemethanol > 219.32 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.4690 3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 2.7522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 3.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 3.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -3.7295 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00156934 > ALDRICH > 438049 > N-Benzylglycine hydrochloride > 201.65 $$$$ 17 19 0 0 0 1 V2000 -1.6069 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7379 -0.5724 0.0000 C 0 0 3 0 0 0 0 0 0 -2.8345 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5138 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0.4897 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0862 -1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1828 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4966 1.1000 0.0000 S 0 0 0 0 0 0 0 0 0 -2.6793 2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0.8345 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 1.3621 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3103 -2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 2.0586 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 2.5793 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 2.9345 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 4.1621 0.6310 0.0000 O 0 0 0 0 0 0 0 0 0 5.0310 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 1 0 0 0 10 13 2 0 0 0 11 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0