C6H11NO5 APtclserve07240802002D 0 0.00000 0.00000 1 23 23 0 0 1 0 0 0 0 0999 V2000 3.3548 1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.3971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0868 1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.3971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7732 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.1907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9734 -0.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -1.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1085 -1.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -1.1417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3332 -1.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -0.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -2.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -2.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -2.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -1.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 6 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 4 16 1 0 0 0 0 3 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > NC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)[C@](O)=O > O=[C@](O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](CN)O1 $$$$ C6H9NO4 APtclserve07240802002D 0 0.00000 0.00000 2 20 20 0 0 1 0 0 0 0 0999 V2000 6.3031 -1.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.2337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9734 -0.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7732 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -2.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -1.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 2.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 1.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 2.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 6 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 1 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > NC[C@H]1OC(=C[C@@H]1O)C(O)=O > O=C(C1=C[C@H](O)[C@@H](CN)O1)O $$$$ C6H11NO4 APtclserve07240802002D 0 0.00000 0.00000 3 22 22 0 0 1 0 0 0 0 0999 V2000 6.3031 -1.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -1.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7208 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3332 -0.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.2337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9734 -0.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7732 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -2.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -0.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -1.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 2.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 1.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 2.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 1 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > NC[C@H]1O[C@H](C[C@@H]1O)[C@](O)=O > O=[C@@]([C@H]1C[C@H](O)[C@@H](CN)O1)O $$$$ C7H13NO2 APtclserve07240802002D 0 0.00000 0.00000 4 23 23 0 0 1 0 0 0 0 0999 V2000 2.2218 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9538 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6402 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9754 -0.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -2.4399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -0.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -2.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 6 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > NC[C@H]1CC[C@H](C1)[C@](O)=O > O=[C@](O)[C@@H]1CC[C@H](CN)C1 $$$$ C7H13NO2 APtclserve07240802002D 0 0.00000 0.00000 5 23 23 0 0 1 0 0 0 0 0999 V2000 2.2218 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9538 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6402 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9754 -0.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -2.4399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -0.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -2.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 1 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > NC[C@@H]1CC[C@H](C1)[C@](O)=O > O=[C@](O)[C@@H]1CC[C@@H](CN)C1 $$$$ C7H13NO2 APtclserve07240802002D 0 0.00000 0.00000 6 23 23 0 0 1 0 0 0 0 0999 V2000 2.2218 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0878 0.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6402 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9754 -0.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -2.4399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -0.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -2.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 1 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > NC[C@H]1CC[C@@H](C1)[C@](O)=O > O=[C@@]([C@H]1CC[C@H](CN)C1)O $$$$ C8H13NO2 APtclserve07240802002D 0 0.00000 0.00000 7 24 25 0 0 1 0 0 0 0 0999 V2000 5.0249 1.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 0.5945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1588 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1051 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -1.4055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1596 -2.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 1.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 1.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 0.4661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -2.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 3 7 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 6 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > O[C@](=O)[C@@]12CCC[C@@H]1CNC2 > O[C@]([C@@]12CCC[C@@]([H])1CNC2)=O $$$$ C8H13NO2 APtclserve07240802002D 0 0.00000 0.00000 8 24 25 0 0 1 0 0 0 0 0999 V2000 5.0249 1.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 0.5945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1588 -0.4055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1051 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -1.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1596 -2.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 1.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 1.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 0.4661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -2.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 3 7 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 1 0 0 0 2 12 2 0 0 0 0 1 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > O[C@](=O)[C@]12CCC[C@H]1CNC2 > O[C@]([C@]12CCC[C@]([H])1CNC2)=O $$$$ C8H13NO2 APtclserve07240802002D 0 0.00000 0.00000 9 24 25 0 0 1 0 0 0 0 0999 V2000 2.7345 -2.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -1.4471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2698 -0.4690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7879 -0.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.7742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2754 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 1.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0353 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 -1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -2.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -0.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2282 -0.1711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 0.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -0.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > O[C@](=O)[C@@H]1CN[C@H]2CC[C@@H]1C2 > O[C@]([C@H]1[C@@H]2CC[C@@H](C2)NC1)=O $$$$ C8H13NO2 APtclserve07240802002D 0 0.00000 0.00000 10 24 25 0 0 1 0 0 0 0 0999 V2000 2.7345 -2.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -1.4471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2698 -0.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7879 -0.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.7742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2754 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 1.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0353 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 -1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -2.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -0.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2282 -0.1711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 0.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -0.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 2 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > O[C@](=O)[C@H]1CN[C@H]2CC[C@@H]1C2 > O[C@]([C@@H]1[C@@H]2CC[C@@H](C2)NC1)=O $$$$ C8H16N2 APtclserve07240802002D 0 0.00000 0.00000 11 26 27 0 0 1 0 0 0 0 0999 V2000 5.0249 1.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1051 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -1.4055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1596 -2.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 1.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 0.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 0.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 0.4661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -2.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 3 7 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > NC[C@@]12CCC[C@@H]1CNC2 > NC[C@@]12CCC[C@@]([H])1CNC2 $$$$ C8H16N2 APtclserve07240802002D 0 0.00000 0.00000 12 26 27 0 0 1 0 0 0 0 0999 V2000 5.0249 1.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -0.4055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1051 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -1.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1596 -2.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 1.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 0.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 0.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 0.4661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -2.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 3 7 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > NC[C@]12CCC[C@H]1CNC2 > NC[C@]12CCC[C@]([H])1CNC2 $$$$ C8H16N2 APtclserve07240802002D 0 0.00000 0.00000 13 26 27 0 0 1 0 0 0 0 0999 V2000 2.7345 -2.1163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -0.4690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7879 -0.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.7742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2754 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 1.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0353 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -2.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -1.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 -1.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -0.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2282 -0.1711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 0.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -0.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > NC[C@@H]1CN[C@H]2CC[C@@H]1C2 > NC[C@H]1[C@@H]2CC[C@@H](C2)NC1 $$$$ C8H16N2 APtclserve07240802002D 0 0.00000 0.00000 14 26 27 0 0 1 0 0 0 0 0999 V2000 2.7345 -2.1163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -0.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7879 -0.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.7742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2754 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 1.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0353 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -2.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -1.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 -1.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -0.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2282 -0.1711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 0.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -0.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > NC[C@H]1CN[C@H]2CC[C@@H]1C2 > NC[C@@H]1[C@@H]2CC[C@@H](C2)NC1 $$$$ C5H12N2 APtclserve07240802002D 0 0.00000 0.00000 15 19 19 0 0 1 0 0 0 0 0999 V2000 4.2647 1.2094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -0.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8462 -0.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 -0.8784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 0.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 0.6018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 -1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 -0.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > NC[C@@H]1CCCN1 > NC[C@H]1NCCC1 $$$$ C5H12N2 APtclserve07240802002D 0 0.00000 0.00000 16 19 19 0 0 1 0 0 0 0 0999 V2000 4.2647 1.2094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -0.2906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8462 -0.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 -0.8784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 0.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 0.6018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 -1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 -0.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > NC[C@H]1CCCN1 > NC[C@@H]1NCCC1 $$$$ C7H11NO2 APtclserve07240802002D 0 0.00000 0.00000 17 21 22 0 0 1 0 0 0 0 0999 V2000 5.2792 -1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0989 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 1.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0969 0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 0.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -1.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > OC(=O)[C@@]12CC[C@H](C1)NC2 > OC([C@]12CN[C@@H](C2)CC1)=O $$$$ C7H11NO2 APtclserve07240802002D 0 0.00000 0.00000 18 21 22 0 0 1 0 0 0 0 0999 V2000 5.2792 -1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6629 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 1.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0969 0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -1.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 0.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 2 11 2 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > OC(=O)[C@]12CC[C@@H](C1)NC2 > OC([C@]12CC[C@@H](C2)NC1)=O $$$$ C7H14N2 APtclserve07240802002D 0 0.00000 0.00000 19 23 24 0 0 1 0 0 0 0 0999 V2000 5.2792 -1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6629 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 1.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0969 0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8781 -1.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -1.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 0.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > NC[C@]12CC[C@@H](C1)NC2 > NC[C@]12CC[C@@H](C2)NC1 $$$$ C7H14N2 APtclserve07240802002D 0 0.00000 0.00000 20 23 24 0 0 1 0 0 0 0 0999 V2000 5.2792 -1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0989 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 1.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0969 0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8781 -1.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 0.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -1.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > NC[C@@]12CC[C@H](C1)NC2 > NC[C@]12CN[C@@H](C2)CC1 $$$$ C6H11NO4 APtclserve07240802002D 0 0.00000 0.00000 21 22 22 0 0 1 0 0 0 0 0999 V2000 6.3031 -1.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -1.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7208 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3332 -0.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.2337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9734 -0.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7732 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -2.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -0.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -1.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 2.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 1.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 2.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 1 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > NC[C@H]1O[C@@H](C[C@@H]1O)[C@](O)=O > O=[C@@]([C@@H]1C[C@H](O)[C@@H](CN)O1)O $$$$ C7H13NO APtclserve07240802002D 0 0.00000 0.00000 22 22 23 0 0 1 0 0 0 0 0999 V2000 5.2792 -1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6629 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 1.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0969 0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -1.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 0.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > OC[C@]12CC[C@@H](C1)NC2 > OC[C@]12CC[C@@H](C2)NC1 $$$$ C7H13NO APtclserve07240802002D 0 0.00000 0.00000 23 22 23 0 0 1 0 0 0 0 0999 V2000 5.2792 -1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 0.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0989 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 1.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0969 0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 0.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -1.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > OC[C@@]12CC[C@H](C1)NC2 > OC[C@]12CN[C@@H](C2)CC1 $$$$ C7H13NO2 APtclserve07240802002D 0 0.00000 0.00000 24 23 23 0 0 1 0 0 0 0 0999 V2000 2.2218 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0878 0.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6402 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9754 -0.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -2.4399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -0.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -1.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -2.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 1 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > NC[C@@H]1CC[C@@H](C1)[C@](O)=O > O=[C@@]([C@H]1CC[C@@H](CN)C1)O $$$$