13 14 0 0 1 0 0 0 0 0 1 V2000 2.5481 -5.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -5.6604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1883 -5.8736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7667 -5.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 -4.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -4.8529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4564 -4.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7410 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -3.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -6.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 -4.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 -6.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -6.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 2 7 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 3 4 1 0 0 0 0 2 10 1 1 0 0 0 1 2 1 0 0 0 0 6 11 1 6 0 0 0 3 12 1 1 0 0 0 1 6 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001349 > ALDRICH > 180807 > (-)-cis-Myrtanylamine > 153.26 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.1018 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -0.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.5499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -0.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 6 8 1 0 7 9 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001381 > ALDRICH > A48105 > Cycloleucine > 129.16 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.0244 1.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 1.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -1.9997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 1 3 2 0 2 4 1 0 2 5 1 0 1 6 1 0 4 7 1 0 5 8 1 0 9 11 1 0 8 10 1 0 10 11 1 6 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001466 > ALDRICH > 857653 > trans-4-(Aminomethyl)cyclohexanecarboxylic acid > 157.21 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.2264 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 7 8 1 0 6 9 1 0 8 10 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001487 > DiscoveryCPR > CPR1487 > 1-AMINOCYCLOHEXANECARBOXYLIC ACID > 143.18 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.6486 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 7 9 3 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001489 > ALDRICH > 177024 > 1-Ethynylcyclohexylamine > 123.2 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.5023 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -3.2167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0219 -2.9167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0219 -2.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0593 -2.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -3.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 1 0 0 0 5 8 1 6 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001490 > ALDRICH > 222577 > trans-2-Aminocyclohexanol hydrochloride > 151.63 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3424 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 1.2218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 1 5 1 0 2 6 1 0 7 8 1 0 5 8 1 0 6 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001492 > ALDRICH > 193437 > 2-Methylcyclohexylamine, mixture of cis and trans > 113.2 $$$$ 8 8 0 0 0 1 V2000 -0.0069 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 1.2414 -0.3483 0.0000 C 0 0 3 0 0 0 0 0 0 -1.2379 -0.3483 0.0000 C 0 0 3 0 0 0 0 0 0 1.2414 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 2.4828 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2379 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4862 -1.0759 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0069 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001494 > DiscoveryCPR > CPR1494 > 3-METHYLCYCLOHEXYLAMINE > 113.202 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 2.6342 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -1.5305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001495 > ALDRICH > 177466 > 4-Methylcyclohexylamine, mixture of cis and trans > 113.2 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.2857 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001520 > ALDRICH > 101842 > Cyclohexanemethylamine > 113.2 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.4125 0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 1.3756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 2 1 0 0 0 2 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001748 > ALDRICH > C110604 > Cyclooctylamine > 127.23 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.1672 -6.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 -6.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -6.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -5.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -6.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4853 -6.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 -7.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -8.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 -5.8068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -5.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 7 8 3 0 0 0 0 1 5 1 0 0 0 0 5 9 3 0 0 0 0 3 6 1 0 0 0 0 6 10 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001851 > ALDRICH > 107417 > 2-Amino-1,1,3-propenetricarbonitrile > 132.12 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 5.0500 -3.7083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -3.4083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -3.4094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0162 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -3.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1230 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 -3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -4.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6109 -2.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002609 > SIGMA > B5890 > S-tert-Butylmercapto-L-cysteine > 209.33 $$$$ 26 28 0 0 1 0 0 0 0 0 1 V2000 6.4397 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -3.3083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8687 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5831 -3.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -2.4355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8687 -4.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 -3.3083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -3.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9003 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -4.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -4.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 6 2 0 0 0 0 2 5 1 6 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 9 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002611 > ALDRICH > 164739 > (+)-S-Trityl-L-cysteine > 363.47 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 6.3358 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -6.5271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3358 -5.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -5.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -5.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -6.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -7.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 6 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002612 > SIGMA > M6626 > S-Methyl-L-cysteine > 135.18 $$$$ 14 14 0 0 1 0 0 0 0 0 1 V2000 6.1525 -7.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -6.6604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1525 -6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -5.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 -6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -6.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -7.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -7.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 -7.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -8.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -9.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -8.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 2 0 0 0 0 9 10 2 0 0 0 0 3 5 1 0 0 0 0 10 11 1 0 0 0 0 2 6 1 6 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 1 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002613 > ALDRICH > B19800 > S-Benzyl-L-cysteine > 211.28 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 3.2614 -8.0244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -7.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -6.5948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6739 -5.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -5.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -5.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -6.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -8.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -8.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 -8.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 -9.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002614 > SIGMA > C7757 > S-Carboxymethyl-L-cysteine > 179.19 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.2605 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6895 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -5.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -7.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -7.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -7.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 2 4 1 6 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002616 > FLUKA > 11190 > L-Aspartic acid > 133.1 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 2.2105 -6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -5.9260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6395 -6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -5.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -5.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -7.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -5.9260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9127 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002617 > FLUKA > 61820 > L-Leucine > 131.17 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6504 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -3.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002618 > DiscoveryCPR > CPR2618 > DL-HOMOSERINE > 119.1 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.8676 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 3.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 0.5445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 3.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002620 > FLUKA > 64430 > DL-Methionine sulfoxide > 165.21 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.3500 -6.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -5.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7789 -6.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 -5.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -4.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 -7.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -6.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -5.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 1 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002622 > FLUKA > 64330 > D-Methionine > 149.21 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 5.0185 -5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -4.9274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4474 -5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 -4.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -4.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 -6.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -5.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 -5.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 6 2 0 0 0 0 2 5 1 6 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002626 > SIGMA > E1260 > L-Ethionine > 163.24 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 5.6400 -7.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -6.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -6.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0525 -5.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -5.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -6.1533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -8.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002627 > ALDRICH > 285013 > (S)-(-)-2-Amino-4-pentenoic acid > 115.13 $$$$ 13 11 0 0 1 0 0 0 0 0 1 V2000 3.0541 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -6.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -6.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9120 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 -6.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -5.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -7.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -7.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -6.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 7 1 6 0 0 0 5 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002632 > ALDRICH > 858269 > L-Glutamic acid 5-methyl ester > 161.16 $$$$ 17 17 0 0 1 0 0 0 0 0 1 V2000 7.3914 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 -6.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8204 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5349 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1392 -5.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8204 -7.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -7.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 2 5 1 6 0 0 0 3 6 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002633 > FLUKA > 49510 > L-Glutamic acid gamma-benzyl ester > 237.25 $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 4.1819 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -3.3312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7800 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -3.9312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 -2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 5 8 1 1 0 0 0 6 9 2 0 0 0 0 2 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002634 > FLUKA > 49450 > L-Glutamic acid > 147.13 $$$$ 11 10 0 0 1 0 0 0 0 0 1 V2000 6.3310 -6.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -6.2021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7599 -6.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 -6.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 -5.3085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 -7.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -6.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -6.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -6.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -6.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -5.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 6 2 0 0 0 0 2 5 1 6 0 0 0 1 7 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00002636 > SIGMA > A7275 > L-2-Aminoadipic acid > 161.16 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0705 -0.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -0.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 3 1 0 8 7 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003175 > ALDRICH > 139505 > 2-(2-Aminoethyl)-1-methylpyrrolidine > 128.22 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.0867 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 0.7642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 4 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003178 > DiscoveryCPR > CPR3178 > 2-(AMINOMETHYL)-1-ETHYLPYRROLIDINE > 128.22 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0235 0.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -1.6660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 1 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003182 > ALDRICH > A55357 > 1-(2-Aminoethyl)pyrrolidine > 114.19 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3255 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -0.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -1.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 4 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003201 > ALDRICH > 136565 > N-(3-Aminopropyl)-2-pyrrolidinone > 142.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.8758 1.5257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -1.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003718 > ALDRICH > C97806 > Cyclododecylamine > 183.33 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 0.6023 3.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 4.3282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 2.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 2.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 2.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -4.3281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003859 > ALDRICH > 191418 > 1-Aminomethyl-1-cyclohexanol hydrochloride > 165.66 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 2.5098 -0.7423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004153 > ALDRICH > C99604 > Cycloheptylamine > 113.2 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 0.9182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.6173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 1 5 1 0 1 9 1 0 6 9 1 0 7 9 1 0 8 9 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 5 M SMT 1 F3^C M SBV 1 5 0.7145 -0.4125 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004263 > ALDRICH > 307556 > 3,3,3-Trifluoro-DL-alanine > 143.06 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -7.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004265 > ALDRICH > 269115 > D-tert-Leucine > 131.17 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004267 > SIGMA > V0375 > DL-Valine > 117.15 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 6 0 0 3 9 1 1 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004268 > ALDRICH > 298689 > DL-Isoleucine > 131.17 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 5.2450 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -6.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6740 -6.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -5.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -6.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 2 4 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004269 > Sigma > S4250 > D-Serine > 105.09 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 5.9247 -6.0915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6297 -6.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2484 -6.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -5.3800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -7.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 -6.5547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1141 -7.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -6.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 1 4 1 1 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 1 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004526 > SIGMA > T3013 > D-allo-Threonine > 119.12 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.5635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004678 > Sigma > A9754 > 2-Amino-2-methyl-1,3-propanediol > 105.14 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4369 0.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 -1.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004679 > ALDRICH > 154563 > Tris(hydroxymethyl)aminomethane > 121.14 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0039 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -3.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004730 > ALDRICH > 184837 > 2-Amino-3-methyl-1-butanol > 103.16 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 4.5182 -6.5549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6687 -7.4252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -6.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8049 -6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -6.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 -6.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -5.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6613 -6.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004731 > FLUKA > 58921 > L-Isoleucinol > 117.19 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 5.2732 -6.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 -5.9672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7021 -6.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 -5.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 -5.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -5.9672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8442 -6.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -5.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 6 8 1 0 0 0 0 2 4 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004734 > ALDRICH > 298417 > (R)-(-)-Leucinol > 117.19 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 5.6400 -6.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -6.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -5.4049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0525 -4.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -5.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -7.5506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 -8.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 6 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004735 > ALDRICH > 860239 > (S)-(-)-Methioninol > 135.23 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.2064 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 1.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -0.7162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 2 8 1 0 3 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004856 > ALDRICH > 542024 > DL-Penicillamine > 149.21 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.2062 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -1.4252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 -0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 1 0 5 6 1 0 1 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004881 > ALDRICH > 861677 > DL-Cysteine > 121.16 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00004898 > FLUKA > 53510 > DL-Homocysteine > 135.18 $$$$ 16 17 0 0 1 0 0 0 0 0 1 V2000 5.1397 -5.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1397 -6.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -6.4164 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9394 -5.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7000 -6.6622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1705 -6.0145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7000 -5.3668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -6.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -5.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 -7.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -4.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 -4.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -7.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8475 -7.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -8.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 2 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 1 0 0 0 4 12 1 6 0 0 0 1 13 1 1 0 0 0 5 14 1 6 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005176 > ALDRICH > A70909 > (+)-6-Aminopenicillanic acid > 216.26 $$$$ 19 20 0 0 1 0 0 0 0 0 1 V2000 4.5483 -5.5280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5483 -6.3530 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2627 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -6.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -5.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 -5.1155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -5.5280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7233 -6.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4062 -6.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1206 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 -6.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1206 -7.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 -7.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -8.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -8.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -6.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 -4.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -4.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 14 3 1 0 0 0 0 15 14 1 0 0 0 0 14 16 2 0 0 0 0 8 17 2 0 0 0 0 7 18 1 1 0 0 0 1 19 1 6 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005177 > ALDRICH > 191140 > 7-Aminocephalosporanic acid > 272.28 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006182 > ALDRICH > A55004 > 4-(2-Aminoethyl)morpholine > 130.19 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006184 > FLUKA > 09312 > 3-Morpholinopropylamine > 144.21 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 1 7 1 0 4 8 1 0 5 9 1 0 5 10 1 0 3 11 1 0 3 12 1 0 M RAD 1 8 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006479 > ALDRICH > 163945 > 4-Amino-TEMPO, free radical > 171.26 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 3 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 8 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006484 > ALDRICH > 198064 > Ethyl 4-amino-1-piperidinecarboxylate , 96 % > 172.22 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 1 1 0 5 6 1 0 1 7 1 0 8 4 1 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006504 > ALDRICH > 195812 > 4-Amino-1-benzylpiperidine > 190.28 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 3 1 0 8 7 1 0 9 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006516 > ALDRICH > 141666 > 2-Piperidinoethylamine > 128.22 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 3 8 1 0 9 8 1 0 10 9 1 0 11 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006517 > ALDRICH > 186112 > N-(3-Aminopropyl)-2-pipecoline > 156.27 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 1 5 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007536 > ALDRICH > 219746 > DL-Homocysteic acid > 183.18 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6535 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 1.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008049 > ALDRICH > 850993 > 2-Aminoisobutyic acid > 103.12 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008051 > ALDRICH > A65182 > 2-Amino-2-methyl-1-propanol > 89.14 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 5.3622 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -3.0708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1154 -3.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -2.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5601 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008052 > DiscoveryCPR > CPR8052 > 1,1-DIMETHYL-PROP-2-YNYLAMINE > 83.13 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4702 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -0.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008053 > ALDRICH > O6000 > tert-Octylamine > 129.24 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.3715 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -3.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008057 > DiscoveryCPR > CPR8057 > 1,1-DIETHYLPROPARGYLAMINE > 111.187 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.5142 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 0.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -0.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 4 5 6 M SBL 1 1 3 M SMT 1 CHCN M SBV 1 3 -2.8990 4.0078 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008071 > ALDRICH > 117641 > 3-Aminocrotononitrile > 82.1 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.2782 -1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 1.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5781 -1.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 2.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008072 > ALDRICH > 129712 > Methyl 3-aminocrotonate > 115.13 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 2 0 0 0 2 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008073 > ALDRICH > E10807 > Ethyl 3-aminocrotonate > 129.16 $$$$ 6 5 0 0 1 0 0 0 0 0 1 V2000 -1.0692 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 2 6 1 6 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008077 > FLUKA > 05140 > D-Alanine > 89.09 $$$$ 7 6 0 0 0 1 V2000 -0.5828 0.0138 0.0000 C 0 0 3 0 0 0 0 0 0 0.8483 0.0759 0.0000 C 0 0 3 0 0 0 0 0 0 -1.0103 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9828 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3966 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 1.6172 -1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008078 > DiscoveryCPR > CPR8078 > 2-AMINO-3,3-DIMETHYLBUTANE > 101.191 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.6535 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 0.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008085 > ALDRICH > 192171 > DL-Alaninol > 75.11 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 1 0 0 0 4 9 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008086 > ALDRICH > E10556 > Ethyl 3-aminobutyrate > 131.17 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 1.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008087 > ALDRICH > A44207 > 3-Aminobutanoic acid > 103.12 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.0044 -3.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -3.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -3.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -3.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -2.8925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0787 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5529 -2.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008090 > ALDRICH > M70533 > 1-Methyl-3-phenylpropylamine > 149.23 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 2 9 1 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008091 > ALDRICH > A48806 > 2-Amino-5-diethylaminopentane > 158.28 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008092 > ALDRICH > D161292 > 2-Amino-6-methylheptane > 129.24 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008093 > ALDRICH > 162663 > DL-2-Aminobutyric acid > 103.12 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 3 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008095 > ALDRICH > A43804 > 2-Amino-1-butanol > 89.14 $$$$ 8 7 0 0 1 0 0 0 0 0 1 V2000 3.3138 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -2.6066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1717 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -1.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -3.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008097 > ALDRICH > 851620 > D-Norvaline > 117.15 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008098 > DiscoveryCPR > CPR8098 > 2-AMINOPENTANE > 87.16 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 3.3138 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -2.6066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1717 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -1.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -3.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 4 7 1 1 0 0 0 1 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008099 > SIGMA > N6627 > D-Norleucine > 131.17 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 2 6 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008102 > ALDRICH > 217700 > DL-2-Aminocaprylic acid > 159.23 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 1.3347 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 0.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 1 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 4 5 6 7 8 9 M SBL 1 1 3 M SMT 1 CH3(CH2)4CH^2 M SBV 1 3 -6.5943 4.9385 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008103 > ALDRICH > 183989 > 2-Aminooctane > 129.2 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.4501 -0.4219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -1.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -0.4219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008124 > ALDRICH > 127442 > Aminomethanesulfonic acid > 111.12 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008131 > FLUKA > 50050 > Glycine > 75.07 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 2 5 1 0 2 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008134 > DiscoveryCPR > CPR8134 > NEOPENTYLAMINE > 87.16 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008138 > ALDRICH > 286338 > DL-Isoserine > 105.09 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6503 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008139 > Aldrich > 110248 > Amino-2-propanol > 75.11 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.0039 1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -1.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 0.7548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008140 > ALDRICH > A76001 > (+/-)-3-Amino-1,2-propanediol > 91.11 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 4 5 1 0 4 6 1 0 2 7 1 0 5 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008141 > DiscoveryCPR > CPR8141 > DL-4-AMINO-3-HYDROXYBUTYRIC ACID > 119.12 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -0.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008145 > ALDRICH > 217794 > DL-3-Aminoisobutyric acid > 103.12 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.5600 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 1 2 3 4 5 6 7 8 9 10 11 M SMT 1 CH3(CH2)8CH2NH2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008149 > ALDRICH > D2404 > Decylamine > 157.3 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.6017 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3700 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 -2.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008150 > ALDRICH > A82605 > 11-Aminoundecanoic acid > 201.31 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6503 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6847 0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008152 > ALDRICH > 94200 > Undecylamine > 171.32 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -3.2511 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0194 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0195 -0.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008153 > ALDRICH > 159247 > 12-Aminododecanoic acid > 215.33 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3660 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008154 > ALDRICH > 325163 > Dodecylamine > 185.35 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6503 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9777 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008156 > ALDRICH > T58009 > Tridecylamine > 199.38 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8011 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6649 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6649 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008157 > FLUKA > 87202 > Tetradecylamine > 213.4 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.9998 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9998 1.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008158 > ALDRICH > 445312 > Hexadecylamine > 241.46 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1002 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2706 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008159 > ALDRICH > 305391 > Octadecylamine > 269.51 $$$$ 5 3 0 0 0 0 0 0 0 0 1 V2000 -1.0049 -1.2989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -1.2989 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008161 > ALDRICH > 429058 > 2-Fluoroethylamine hydrochloride > 99.54 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008175 > DiscoveryCPR > CPR8175 > N,N-Dimethylethylenediamine > 88.15 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.4535 0.9014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 -1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 1.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008176 > ALDRICH > 112720 > 2-Diethylaminoethylamine > 116.2 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 1 5 2 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 7 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008179 > DiscoveryCPR > CPR8179 > 2-AMINOETHYL HYDROGEN SULFATE > 141.15 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.0027 0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -0.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008181 > ALDRICH > A54059 > 2-(2-Aminoethoxy)ethanol > 105.14 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008183 > ALDRICH > 110167 > Ethanolamine > 61.08 $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 -1.0692 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 1 2 3 4 M SMT 1 NH2CH2CH2SH M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008196 > FLUKA > 30070 > Cysteamine > 77.15 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3910 -1.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -0.4192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -1.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008197 > FLUKA > 86329 > Taurine > 125.15 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008200 > ALDRICH > 239720 > beta-Alanine > 89.09 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008202 > ALDRICH > 136298 > 3,3-Diphenylpropylamine > 211.3 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.3016 -0.0007 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 6 7 M SBL 1 1 5 M SMT 1 OCH3 M SBV 1 5 -7.5647 4.6141 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 8 9 M SBL 2 1 7 M SMT 2 ^OCH3 M SBV 2 7 -8.5387 4.3521 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 10 11 M SBL 3 1 9 M SMT 3 OCH3 M SBV 3 9 -8.2767 3.7891 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008206 > ALDRICH > 281778 > (3-Aminopropyl)trimethoxysilane > 179.29 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0731 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 1 9 1 0 0 0 6 10 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 13 8 1 0 0 0 14 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008207 > ALDRICH > 440140 > (3-Aminopropyl)triethoxysilane > 221.37 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4092 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -1.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008219 > ALDRICH > D45606 > 3-(Dibutylamino)propylamine > 186.34 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.5646 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -0.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008221 > ALDRICH > 239437 > 3-Ethoxypropylamine > 103.16 $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0039 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -0.5380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008223 > ALDRICH > 239844 > 3-Amino-1-propanol > 75.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.5446 2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 1.0285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 -2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008224 > ALDRICH > P32406 > 3-Phenyl-1-propylamine > 135.21 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 1 5 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00008225 > ALDRICH > A76109 > 3-Amino-1-propanesulfonic acid > 139.17 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.6424 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0