1R3R-3-acpm.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6058 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -1.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.4693 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 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 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 3 12 1 0 0 0 0 3 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 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NC1CCC(CO)C1 $$$$ 1R3R-hcpcame.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > COC(=O)C1CCC(O)C1 $$$$ 1R3S-3-acpm.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6058 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -1.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 2 6 1 6 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NC1CCC(CO)C1 $$$$ 1R3S-acp.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ 1R3S-aecp.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 0.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 1.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > NCCC1CCC(O)C1 $$$$ 1R3S-amcp.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6058 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 1 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCC1CCC(O)C1 $$$$ 1R3S-ammcp.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.4850 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -1.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -0.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 1.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 1.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -1.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 1 0 0 0 2 8 1 6 0 0 0 2 9 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CC1(O)CCC(CN)C1 $$$$ 1R3S-hcpca.mol APtclserve04140621362D 0 0.00000 0.000001 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6058 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 7 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > OC1CCC(C1)C(O)=O $$$$ 1R3S-hcpcabe.mol APtclserve04140621362D 0 0.00000 0.000001 32 33 0 0 0 0 0 0 0 0999 V2000 -2.1035 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 0.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -0.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -0.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -1.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 -1.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 -0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -1.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 0.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 1.9310 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 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 7 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 G 11 10 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SBL 1 6 11 29 30 31 32 33 M SMT 1 Ph M END > OC1CCC(C1)C(=O)OCC2=CC=CC=C2 $$$$ 1R3S-hcpcame.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 7 1 1 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > COC(=O)C1CCC(O)C1 $$$$ 1S3R-3-acpm.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6058 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -1.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 7 8 1 0 0 0 0 5 7 1 1 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NC1CCC(CO)C1 $$$$ 1R3R-acp.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ 1S3R-acp.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ 1S3R-aecp.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 0.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 1.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > NCCC1CCC(O)C1 $$$$ 1S3R-amcp.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6058 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 2 6 1 6 0 0 0 5 7 1 6 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCC1CCC(O)C1 $$$$ 1S3R-ammcp.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.4850 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -1.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -0.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 1.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 1.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -1.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -1.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -1.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 2 6 1 6 0 0 0 5 7 1 6 0 0 0 2 9 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CC1(O)CCC(CN)C1 $$$$ 1S3R-hcpca.mol APtclserve04140621362D 0 0.00000 0.000001 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6058 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 6 1 6 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > OC1CCC(C1)C(O)=O $$$$ 1S3R-hcpcabe.mol APtclserve04140621362D 0 0.00000 0.000001 32 33 0 0 0 0 0 0 0 0999 V2000 -2.1035 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 0.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -0.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -0.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -1.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 -1.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 -0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -1.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 0.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 1.9310 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 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 6 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 G 11 10 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SBL 1 6 11 29 30 31 32 33 M SMT 1 Ph M END > OC1CCC(C1)C(=O)OCC2=CC=CC=C2 $$$$ 1S3R-hcpcame.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 6 1 6 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > COC(=O)C1CCC(O)C1 $$$$ 1S3S-3-acpm.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6058 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -1.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NC1CCC(CO)C1 $$$$ 1S3S-acp.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ 1S3S-aecp.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 0.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 1.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 6 1 6 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > NCCC1CCC(O)C1 $$$$ 1R3R-aecp.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 0.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 1.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 7 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > NCCC1CCC(O)C1 $$$$ 1S3S-amcp.mol APtclserve04140621362D 0 0.00000 0.000000 21 21 0 0 0 0 0 0 0 0999 V2000 2.2788 -0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0 2.5878 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 3.5878 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0 3.8968 -0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 3.0878 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 2.0000 -1.9507 0.0000 O 0 0 0 0 0 0 0 0 0 7 0 0 3.0878 1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0 3.9538 1.8971 0.0000 N 0 0 0 0 0 0 0 0 0 9 0 0 1.9688 0.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -1.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 0.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 1.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 1.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 2 6 1 6 0 0 0 5 7 1 1 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCC1CCC(O)C1 $$$$ 1S3S-ammcp.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.4850 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -1.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -0.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 1.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 1.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -1.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -1.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -1.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 2 6 1 6 0 0 0 5 7 1 1 0 0 0 2 9 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CC1(O)CCC(CN)C1 $$$$ 1S3S-hcpaa.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 2 6 1 6 0 0 0 5 7 1 1 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > OC1CCC(C1)CC(O)=O $$$$ 1S3S-hcpaame.mol APtclserve04140621362D 0 0.00000 0.000001 25 25 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -1.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -0.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -2.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 0.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 2 6 1 6 0 0 0 5 7 1 1 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 G 10 8 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 4 10 23 24 25 M SMT 1 OMe M END > COC(=O)CC1CCC(O)C1 $$$$ 1S3S-hcpca.mol APtclserve04140621362D 0 0.00000 0.000001 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6058 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 6 1 6 0 0 0 5 7 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > OC1CCC(C1)C(O)=O $$$$ 1S3S-hcpcabe.mol APtclserve04140621362D 0 0.00000 0.000001 32 33 0 0 0 0 0 0 0 0999 V2000 -2.1035 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 0.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -0.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -0.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -1.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 -1.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 -0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -1.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 0.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 1.9310 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 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 6 1 6 0 0 0 5 7 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 G 11 10 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 11 12 13 14 15 16 M SBL 1 6 11 29 30 31 32 33 M SMT 1 Ph M END > OC1CCC(C1)C(=O)OCC2=CC=CC=C2 $$$$ 1S3S-hcpcame.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 6 1 6 0 0 0 5 7 1 1 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > COC(=O)C1CCC(O)C1 $$$$ aac1-1.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.4125 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 0.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 2 9 1 1 0 0 0 3 10 1 6 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > NCC1OC(CO)C(O)C1O $$$$ aac1-2.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -0.4125 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -0.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 0.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 3 9 1 6 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > NCC1CC(O)C(CO)O1 $$$$ aac1-3.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -0.7697 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 1.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 1.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 0.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 1 7 1 6 0 0 0 2 8 1 1 0 0 0 3 9 1 6 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > CC1OC(CN)C(O)C1O $$$$ 1R3R-amcp.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.6058 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 1.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCC1CCC(O)C1 $$$$ aac1-4.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.7697 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -0.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 1.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 1.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 0.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 1 7 1 6 0 0 0 3 8 1 6 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > CC1OC(CN)CC1O $$$$ aac1-5.mol APtclserve04140621362D 0 0.00000 0.000001 20 20 0 0 0 0 0 0 0 0999 V2000 0.2232 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 0.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 2 9 1 6 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > OCC1NCC(O)C1O $$$$ aac1-6.mol APtclserve04140621362D 0 0.00000 0.000001 19 19 0 0 0 0 0 0 0 0999 V2000 0.3020 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 -0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -0.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 0.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > OCC1NCCC1O $$$$ aac1-7.mol APtclserve04140621362D 0 0.00000 0.000001 19 19 0 0 0 0 0 0 0 0999 V2000 -0.1340 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 1.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 1.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 1 7 1 6 0 0 0 2 8 1 6 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > CC1NCC(O)C1O $$$$ aac1-8.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0553 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -0.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 1.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 1.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 1 7 1 6 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > CC1NCCC1O $$$$ aac1-9.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.4125 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 0.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 2 9 1 1 0 0 0 10 11 1 0 0 0 0 3 10 1 1 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > OCC1NC(CO)C(O)C1O $$$$ aac1-10.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -0.4125 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 0.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 -0.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -1.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -1.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -0.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 2 9 1 1 0 0 0 10 11 1 0 0 0 0 3 10 1 1 0 0 0 10 12 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > OCC1NC(C(O)C1O)C(O)=O $$$$ aac1-11.mol APtclserve04140621362D 0 0.00000 0.000001 25 25 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -0.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 0.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 0.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 1.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 1.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 1.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 5 11 2 0 0 0 0 3 12 1 6 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > OC(CC(O)=O)C1CSCCN1 $$$$ aac1-12.mol APtclserve04140621362D 0 0.00000 0.000001 26 26 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -0.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 1.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 1.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 1.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 5 11 2 0 0 0 0 3 12 1 6 0 0 0 4 13 1 1 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > OC(C(O)C(O)=O)C1CSCCN1 $$$$ aac1-13.mol APtclserve04140621362D 0 0.00000 0.000001 25 25 0 0 0 0 0 0 0 0999 V2000 -0.4125 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 1.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 0.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 2 9 1 1 0 0 0 10 11 1 0 0 0 0 3 10 1 1 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > NCC1NC(CO)C(O)C1O $$$$ 1R3R-ammcp.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.4850 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -1.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -0.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 1.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 1.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -1.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 2 6 1 6 0 0 0 2 9 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CC1(O)CCC(CN)C1 $$$$ aac1-15.mol APtclserve04140621362D 0 0.00000 0.000001 31 31 0 0 0 0 0 0 0 0999 V2000 -0.7697 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -0.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.7888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -1.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 0.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 1.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 1.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 1.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 1.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 0.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 1.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 1.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 1.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 0.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -0.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -0.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 0.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -1.7852 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 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 2 9 1 1 0 0 0 3 10 1 6 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 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > OCCNCC1OC(CO)C(O)C1O $$$$ aac1-16.mol APtclserve04140621362D 0 0.00000 0.000001 27 27 0 0 0 0 0 0 0 0999 V2000 -0.0788 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 0.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -0.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -1.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -1.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 1.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 1.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -0.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -0.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 0.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -0.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 0.9426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 2 9 1 6 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > OCCN1CC(O)C(O)C1CO $$$$ aacp1-1.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ aacp1-2.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ aacp1-3.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ aacp1-4.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ aacp1-5.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > CNC1CCC(O)C1 $$$$ aacp1-6.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > CNC1CCC(O)C1 $$$$ aacp1-7.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 0.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 0.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 1.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 2.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > CNC1CCC(O)C1 $$$$ aacp1-8.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > CNC1CCC(O)C1 $$$$ 1R3R-hcpaa.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > OC1CCC(C1)CC(O)=O $$$$ aacp1-9.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 1.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CCNC1CCC(O)C1 $$$$ aacp1-10.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 1.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CCNC1CCC(O)C1 $$$$ aacp1-11.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -0.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 0.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 2.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 2.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CCNC1CCC(O)C1 $$$$ aacp1-