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 $$$$ aac1-16.mol APtclserve04140621362D 0 0.00000 0.000001 27 27 0 0 0 0 0 0 0 0999 V2000 -0.0788 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 0.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -0.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -1.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -1.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 1.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 1.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -0.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -0.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 0.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -0.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 2.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 0.9426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 1 8 1 6 0 0 0 2 9 1 6 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > OCCN1CC(O)C(O)C1CO $$$$ aacp1-1.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ aacp1-2.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ aacp1-3.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ aacp1-4.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3431 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 1.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NC1CCC(O)C1 $$$$ aacp1-5.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > CNC1CCC(O)C1 $$$$ aacp1-6.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > CNC1CCC(O)C1 $$$$ aacp1-7.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 0.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 0.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 1.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 2.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > CNC1CCC(O)C1 $$$$ aacp1-8.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > CNC1CCC(O)C1 $$$$ 1R3R-hcpaa.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > OC1CCC(C1)CC(O)=O $$$$ aacp1-9.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 1.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CCNC1CCC(O)C1 $$$$ aacp1-10.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 1.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CCNC1CCC(O)C1 $$$$ aacp1-11.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -0.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 0.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 2.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 2.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CCNC1CCC(O)C1 $$$$ aacp1-12.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 1.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -2.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -1.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 0.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 1.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 1.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 2.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CCNC1CCC(O)C1 $$$$ aacp1-13.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 -0.9430 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -2.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 0.3759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -2.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -2.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -1.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -0.7533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -0.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 -2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 1.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 2.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.5180 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 G 9 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 9 28 29 30 31 32 M SMT 1 Ph M END > OC1CCC(C1)NCC2=CC=CC=C2 $$$$ aacp1-14.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 -0.9430 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -2.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 0.3759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -2.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -2.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -1.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -0.7533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -0.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 -2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 1.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 2.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.5180 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 G 9 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 9 28 29 30 31 32 M SMT 1 Ph M END > OC1CCC(C1)NCC2=CC=CC=C2 $$$$ aacp1-15.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 -1.0289 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -2.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -0.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -0.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -1.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -2.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -1.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -0.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -2.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 0.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 1.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 0.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 0.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 0.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 2.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 2.5839 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 G 9 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 9 28 29 30 31 32 M SMT 1 Ph M END > OC1CCC(C1)NCC2=CC=CC=C2 $$$$ aacp1-16.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 -0.9430 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -2.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 0.3759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -2.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -2.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -1.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -0.7533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -0.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 -2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 1.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 0.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 2.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 2.5180 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 G 9 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 9 28 29 30 31 32 M SMT 1 Ph M END > OC1CCC(C1)NCC2=CC=CC=C2 $$$$ aacp1-17.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 -0.0312 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 0.1940 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 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 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > CC(C)(C)CNC1CCC(O)C1 $$$$ aacp1-18.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 -0.0312 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 1.7878 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 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 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > CC(C)(C)CNC1CCC(O)C1 $$$$ 1R3R-hcpaame.mol APtclserve04140621362D 0 0.00000 0.000001 25 25 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -1.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -0.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -2.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 0.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 G 10 8 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 4 10 23 24 25 M SMT 1 OMe M END > COC(=O)CC1CCC(O)C1 $$$$ aacp1-19.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 -0.0312 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 1.7878 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 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 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > CC(C)(C)CNC1CCC(O)C1 $$$$ aacp1-20.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 -0.0312 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 0.1940 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 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 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 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > CC(C)(C)CNC1CCC(O)C1 $$$$ aacp1-21.mol APtclserve04140621362D 0 0.00000 0.000001 30 30 0 0 0 0 0 0 0 0999 V2000 -0.3229 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -2.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 0.1940 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 9 10 1 0 0 0 0 9 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 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > CC(C)CNC1CCC(O)C1 $$$$ aacp1-22.mol APtclserve04140621362D 0 0.00000 0.000001 30 30 0 0 0 0 0 0 0 0999 V2000 -0.3229 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -2.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.7878 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 9 10 1 0 0 0 0 9 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 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > CC(C)CNC1CCC(O)C1 $$$$ aacp1-23.mol APtclserve04140621362D 0 0.00000 0.000001 30 30 0 0 0 0 0 0 0 0999 V2000 -0.3229 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -2.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.7878 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 9 10 1 0 0 0 0 9 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 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > CC(C)CNC1CCC(O)C1 $$$$ aacp1-24.mol APtclserve04140621362D 0 0.00000 0.000001 30 30 0 0 0 0 0 0 0 0999 V2000 -0.3229 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -2.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 1.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 1.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 0.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 0.1940 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 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 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 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > CC(C)CNC1CCC(O)C1 $$$$ aamc-1.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 0.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 2.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 1.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCC1CCC(O)C1 $$$$ aamc-2.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 0.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 2.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 1.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCC1CCC(O)C1 $$$$ aamc-3.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 0.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 0.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 2.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCC1CCC(O)C1 $$$$ aamc-4.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 0.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 2.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 1.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCC1CCC(O)C1 $$$$ 1R3R-hcpca.mol APtclserve04140621362D 0 0.00000 0.000001 19 19 0 0 0 0 0 0 0 0999 V2000 -0.6058 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > OC1CCC(C1)C(O)=O $$$$ aamc-5.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 0.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 1.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CNCC1CCC(O)C1 $$$$ aamc-6.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 0.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 1.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CNCC1CCC(O)C1 $$$$ aamc-7.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 0.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 0.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 2.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 2.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 1.0758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CNCC1CCC(O)C1 $$$$ aamc-8.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -0.3431 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 0.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 1.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 1.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > CNCC1CCC(O)C1 $$$$ aamc-9.mol APtclserve04140621362D 0 0.00000 0.000001 27 27 0 0 0 0 0 0 0 0999 V2000 -0.2234 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 -1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -1.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 1.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 1.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 0.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -2.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -1.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -0.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -2.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 0.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 1.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 0.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 0.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 2.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 1.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 1 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > CCNCC1CCC(O)C1 $$$$ aamc-10.mol APtclserve04140621362D 0 0.00000 0.000001 27 27 0 0 0 0 0 0 0 0999 V2000 -0.2234 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 -1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -1.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 1.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 1.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 0.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -2.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -1.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -0.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -2.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 0.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 1.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 0.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 0.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 2.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 1.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > CCNCC1CCC(O)C1 $$$$ aamc-11.mol APtclserve04140621362D 0 0.00000 0.000001 27 27 0 0 0 0 0 0 0 0999 V2000 -0.3088 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 1.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 -0.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -0.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -1.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -2.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -0.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 -0.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -2.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 0.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 1.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 1.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 0.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 2.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 2.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 6 0 0 0 2 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > CCNCC1CCC(O)C1 $$$$ aamc-12.mol APtclserve04140621362D 0 0.00000 0.000001 27 27 0 0 0 0 0 0 0 0999 V2000 -0.3229 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -1.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -2.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 0.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 0.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 M END > CCNCC1CCC(O)C1 $$$$ aamc-13.mol APtclserve04140621362D 0 0.00000 0.000001 34 35 0 0 0 0 0 0 0 0999 V2000 -0.3505 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 0.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -0.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -1.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -1.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -2.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 0.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 0.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 1.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 0.9037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 0.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 0.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 1.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 2.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 2.3624 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 G 10 9 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 31 32 33 34 35 M SMT 1 Ph M END > OC1CCC(CNCC2=CC=CC=C2)C1 $$$$ aamc-14.mol APtclserve04140621362D 0 0.00000 0.000001 34 35 0 0 0 0 0 0 0 0999 V2000 -0.3505 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 0.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -0.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -1.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -1.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -2.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 0.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 0.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 1.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 0.9037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 0.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 0.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 1.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 2.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 2.3624 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 G 10 9 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 31 32 33 34 35 M SMT 1 Ph M END > OC1CCC(CNCC2=CC=CC=C2)C1 $$$$ 1R3R-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 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 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 $$$$ aamc-15.mol APtclserve04140621362D 0 0.00000 0.000001 34 35 0 0 0 0 0 0 0 0999 V2000 -0.4350 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -1.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 0.8836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 2.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -0.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 -0.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -1.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -2.4148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -2.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -1.6263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -0.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -0.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -2.6411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -0.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 0.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 1.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 0.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 0.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 0.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 0.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 1.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 2.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 2.4283 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 G 10 9 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 31 32 33 34 35 M SMT 1 Ph M END > OC1CCC(CNCC2=CC=CC=C2)C1 $$$$ aamc-16.mol APtclserve04140621362D 0 0.00000 0.000001 34 35 0 0 0 0 0 0 0 0999 V2000 -0.3505 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 0.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -0.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -1.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -2.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -1.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -2.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 0.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 0.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 1.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 0.9037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 0.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 0.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 1.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 2.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 2.3624 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 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 G 10 9 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 31 32 33 34 35 M SMT 1 Ph M END > OC1CCC(CNCC2=CC=CC=C2)C1 $$$$ aamc-17.mol APtclserve04140621362D 0 0.00000 0.000001 36 36 0 0 0 0 0 0 0 0999 V2000 0.3102 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 -2.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.8651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 2.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 -0.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -0.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -1.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 -2.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 -1.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 -0.8345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -0.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -2.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 0.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 0.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 1.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 1.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 2.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 2.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 2.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 1.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 1.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 0.7479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 0.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 0.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 0.3830 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 8 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 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 M END > CC(C)(C)CNCC1CCC(O)C1 $$$$ aamc-18.mol APtclserve04140621362D 0 0.00000 0.000001 36 36 0 0 0 0 0 0 0 0999 V2000 0.2831 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -1.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -1.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -2.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 0.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 -0.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -0.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -1.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -2.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -2.1206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -1.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -0.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 -2.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 1.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 1.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 0.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 0.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 2.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 1.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 1.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 2.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 2.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.3844 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 8 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 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 M END > CC(C)(C)CNCC1CCC(O)C1 $$$$ aamc-19.mol APtclserve04140621362D 0 0.00000 0.000001 36 36 0 0 0 0 0 0 0 0999 V2000 0.3427 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 -1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 0.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 2.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -1.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -2.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -2.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -0.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -0.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -2.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 0.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 1.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 1.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 0.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 0.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 2.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 2.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 1.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 1.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 2.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 2.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 0.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.5235 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 8 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 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 M END > CC(C)(C)CNCC1CCC(O)C1 $$$$ aamc-20.mol APtclserve04140621362D 0 0.00000 0.000001 36 36 0 0 0 0 0 0 0 0999 V2000 0.3729 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 0.9003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -0.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -0.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -1.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -2.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 -1.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 -0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 -2.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 1.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 2.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 1.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 2.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 1.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 0.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 1.5102 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 8 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 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 M END > CC(C)(C)CNCC1CCC(O)C1 $$$$ aamc-21.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 0.3102 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 -2.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.8651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -0.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -1.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -2.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -2.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -1.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -0.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -2.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 0.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 1.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 1.9308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 1.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 0.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 0.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 0.6203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 0.3823 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 8 12 1 0 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 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > CC(C)CNCC1CCC(O)C1 $$$$ aamc-22.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 0.2831 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -1.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -1.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -2.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 0.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 -0.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 -0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -2.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 -0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -2.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 0.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 1.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 1.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 1.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 0.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 0.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 1.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 2.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 2.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 0.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 0.3839 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 8 12 1 0 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 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > CC(C)CNCC1CCC(O)C1 $$$$ aamc-23.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 0.3427 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 -1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 0.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -0.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -2.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -0.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -2.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 0.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 1.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 1.8065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 1.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 0.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 0.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 1.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 0.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.5240 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 8 12 1 0 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 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > CC(C)CNCC1CCC(O)C1 $$$$ Boc-1R3R-amcp.mol APtclserve04140621362D 0 0.00000 0.000001 36 36 0 0 0 0 0 0 0 0999 V2000 0.1405 -0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 1.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -2.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -0.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 0.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 0.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.6612 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 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 G 8 7 NHBoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 8 9 10 11 12 13 14 15 M SBL 1 11 8 27 28 29 30 31 32 33 34 35 36 M SMT 1 NHBoc M END > CC(C)(C)OC(=O)NCC1CCC(O)C1 $$$$ Boc-1R3S-amcp.mol APtclserve04140621362D 0 0.00000 0.000001 36 36 0 0 0 0 0 0 0 0999 V2000 0.1405 -0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 1.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -2.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -1.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -0.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 0.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 0.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.6612 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 1 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 G 8 7 NHBoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 8 9 10 11 12 13 14 15 M SBL 1 11 8 27 28 29 30 31 32 33 34 35 36 M SMT 1 NHBoc M END > CC(C)(C)OC(=O)NCC1CCC(O)C1 $$$$ Boc-1S3R-amcp.mol APtclserve04140621362D 0 0.00000 0.000001 36 36 0 0 0 0 0 0 0 0999 V2000 0.1405 -0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 1.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -2.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -1.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -0.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 0.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 0.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.6612 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 6 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 G 8 7 NHBoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 8 9 10 11 12 13 14 15 M SBL 1 11 8 27 28 29 30 31 32 33 34 35 36 M SMT 1 NHBoc M END > CC(C)(C)OC(=O)NCC1CCC(O)C1 $$$$ Boc-1S3S-amcp.mol APtclserve04140621362D 0 0.00000 0.000001 36 36 0 0 0 0 0 0 0 0999 V2000 0.1405 -0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 1.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -2.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -1.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -0.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 0.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 0.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 2.3365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.6612 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 6 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 9 14 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 G 8 7 NHBoc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 8 9 10 11 12 13 14 15 M SBL 1 11 8 27 28 29 30 31 32 33 34 35 36 M SMT 1 NHBoc M END > CC(C)(C)OC(=O)NCC1CCC(O)C1 $$$$ N-bn-1R3R-acp.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 0.3540 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -0.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 1.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.0588 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 G 9 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 9 28 29 30 31 32 M SMT 1 Ph M END > OC1CCC(C1)NCC2=CC=CC=C2 $$$$ N-bn-1R3S-acp.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 0.3540 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -0.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 1.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.0588 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 G 9 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 9 28 29 30 31 32 M SMT 1 Ph M END > OC1CCC(C1)NCC2=CC=CC=C2 $$$$ N-bn-1S3R-acp.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 0.3540 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -0.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 1.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.0588 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 G 9 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 9 28 29 30 31 32 M SMT 1 Ph M END > OC1CCC(C1)NCC2=CC=CC=C2 $$$$ N-bn-1S3S-acp.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 0.3540 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -0.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 1.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.0588 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 G 9 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 9 28 29 30 31 32 M SMT 1 Ph M END > OC1CCC(C1)NCC2=CC=CC=C2 $$$$ N-bz-1R3R-acp.mol APtclserve04140621362D 0 0.00000 0.000001 30 31 0 0 0 0 0 0 0 0999 V2000 0.3540 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 1.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 -0.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -0.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 0.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.0589 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 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 G 10 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 27 28 29 30 31 M SMT 1 Ph M END > OC1CCC(C1)NC(=O)C2=CC=CC=C2 $$$$ N-bz-1R3S-acp.mol APtclserve04140621362D 0 0.00000 0.000001 30 31 0 0 0 0 0 0 0 0999 V2000 0.3540 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 1.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 -0.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -0.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 0.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.0589 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 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 G 10 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 27 28 29 30 31 M SMT 1 Ph M END > OC1CCC(C1)NC(=O)C2=CC=CC=C2 $$$$ N-bz-1S3R-acp.mol APtclserve04140621362D 0 0.00000 0.000001 30 31 0 0 0 0 0 0 0 0999 V2000 0.3540 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 1.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 -0.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -0.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 0.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.0589 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 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 G 10 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 27 28 29 30 31 M SMT 1 Ph M END > OC1CCC(C1)NC(=O)C2=CC=CC=C2 $$$$ N-bz-1S3S-acp.mol APtclserve04140621362D 0 0.00000 0.000001 30 31 0 0 0 0 0 0 0 0999 V2000 0.3540 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 1.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 -0.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -0.6905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 0.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 2.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 0.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.0589 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 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 G 10 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 27 28 29 30 31 M SMT 1 Ph M END > OC1CCC(C1)NC(=O)C2=CC=CC=C2 $$$$ R-1-2-aep-3-ol.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -0.3984 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 1.9238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -1.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 -1.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 0.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 0.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -0.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -2.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 1.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 0.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 0.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 1.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 1 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > NCCN1CCC(O)C1 $$$$ R-1-a-3-to-p-2-ol.mol APtclserve04140621362D 0 0.00000 0.000001 48 50 0 0 0 0 0 0 0 0999 V2000 -1.7862 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 0.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 0.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 1.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 1.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -1.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -1.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -0.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 0.6571 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 7 1 0 0 0 0 4 6 1 6 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 G 8 1 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 6 7 36 37 38 39 40 M SMT 1 Ph G 14 1 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 14 15 16 17 18 19 M SBL 2 6 14 41 42 43 44 45 M SMT 2 Ph G 20 1 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 20 21 22 23 24 25 M SBL 3 6 21 46 47 48 49 50 M SMT 3 Ph M END > NCC(O)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ R-1-a-5-to-p-3-ol.mol APtclserve04140621362D 0 0.00000 0.000001 54 56 0 0 0 0 0 0 0 0999 V2000 -0.5533 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 0.3565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 -0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -0.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -0.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 -0.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 -0.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 -1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -0.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -0.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 0.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 0.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 0.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 1.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 0.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -0.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -0.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -1.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -1.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -0.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -1.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -1.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -0.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 0.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 0.6240 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 6 7 1 0 0 0 0 4 8 1 6 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 G 10 9 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 9 42 43 44 45 46 M SMT 1 Ph G 16 9 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 16 17 18 19 20 21 M SBL 2 6 16 47 48 49 50 51 M SMT 2 Ph G 22 9 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 22 23 24 25 26 27 M SBL 3 6 23 52 53 54 55 56 M SMT 3 Ph M END > NCCC(O)CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ R-1-bn-py-2-yl-m.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 -0.4360 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 -1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -0.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -1.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -1.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -0.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -0.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -0.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -0.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -0.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 1.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.7155 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 6 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > OCC1CCCN1CC2=CC=CC=C2 $$$$ R-1-b-py-3-ol.mol APtclserve04140621362D 0 0.00000 0.000001 28 29 0 0 0 0 0 0 0 0999 V2000 -1.1333 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 0.0470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 -1.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 -1.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -1.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -1.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -0.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 0.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -0.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -2.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 0.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 0.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 1.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 1.1695 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 1 6 1 1 0 0 0 4 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 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 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 G 7 0 Bn M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 7 8 9 10 11 12 13 M SBL 1 8 23 24 25 26 27 7 28 29 M SMT 1 Bn M END > OC1CCN(C1)CC2=CC=CC=C2 $$$$ R-2-oz-5-ca.mol APtclserve04140621362D 0 0.00000 0.000001 14 14 0 0 0 0 0 0 0 0999 V2000 0.3745 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.9280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 0.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 0.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 0.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -1.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -0.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 1.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 5 1 1 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > OC(=O)C1CNC(=O)O1 $$$$ R-3-ap-12-diol.mol APtclserve04140621362D 0 0.00000 0.000001 15 14 0 0 0 0 0 0 0 0999 V2000 -0.7181 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -0.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -0.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -1.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 0.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -0.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -0.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -0.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 6 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > NCC(O)CO $$$$ R-3-b-5-tomox-2-o.mol APtclserve04140621362D 0 0.00000 0.000001 30 31 0 0 0 0 0 0 0 0999 V2000 -1.3692 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -0.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 1.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -1.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -1.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 -1.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -0.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -0.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -1.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -0.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 0.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 0.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 1.4523 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 6 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 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 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 A 008 OTr G 10 9 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 27 28 29 30 31 M SMT 1 Ph M END > CCC1CN(CC2=CC=CC=C2)C(=O)O1 $$$$ R-3-h-4-toba.mol APtclserve04140621362D 0 0.00000 0.000001 49 51 0 0 0 0 0 0 0 0999 V2000 -0.7142 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 0.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -0.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 -0.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 -0.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 0.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 1.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 1.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 -1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 -0.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 0.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.9842 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 6 1 0 0 0 0 6 8 1 0 0 0 0 4 9 2 0 0 0 0 2 7 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 G 10 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 9 37 38 39 40 41 M SMT 1 Ph G 16 8 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 16 17 18 19 20 21 M SBL 2 6 16 42 43 44 45 46 M SMT 2 Ph G 22 8 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 22 23 24 25 26 27 M SBL 3 6 23 47 48 49 50 51 M SMT 3 Ph M END > OC(COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)CC(O)=O $$$$ R-3-hpaa.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 6 1 1 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > OC1CCN(C1)CC(O)=O $$$$ R-3hpaee.mol APtclserve04140621362D 0 0.00000 0.000001 24 23 0 0 0 0 0 0 0 0999 V2000 -1.7243 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 -0.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -1.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 -1.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 0.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -1.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -0.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 0.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 0.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 -0.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 1.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 1 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > CCOC(=O)CC(O)CC $$$$ R-3-hpd-1-aa.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 0.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 -0.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -0.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 -0.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 1 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > OC1CCCN(C1)CC(O)=O $$$$ R-3-ocpaabe.mol APtclserve04140621362D 0 0.00000 0.000001 33 34 0 0 0 0 0 0 0 0999 V2000 -1.2548 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 -1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 -0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -2.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 1.4621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 0.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 0.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -0.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -2.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -1.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -1.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -0.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -0.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 0.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 0.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 0.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 0.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 2.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 2.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 0.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 -0.0652 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 2 0 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 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 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 11 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 17 33 1 0 0 0 0 G 12 11 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 6 12 30 31 32 33 34 M SMT 1 Ph M END > O=C1CCC(C1)CC(=O)OCC2=CC=CC=C2 $$$$ R-3-ocpaame.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -1.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -0.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 0.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 G 10 8 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 4 10 21 22 23 M SMT 1 OMe M END > COC(=O)CC1CCC(=O)C1 $$$$ R-3-ocpca.mol APtclserve04140621362D 0 0.00000 0.000001 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6058 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > OC(=O)C1CCC(=O)C1 $$$$ R-3-ocpcaba.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 -2.0176 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 1.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 0.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -0.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -1.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -1.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -0.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 0.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -1.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -1.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 1.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 1.1583 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 2 0 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 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 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 28 29 30 31 32 M SMT 1 Ph M END > O=C1CCC(C1)C(=O)NCC2=CC=CC=C2 $$$$ R-3-ocpcabe.mol APtclserve04140621362D 0 0.00000 0.000001 30 31 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 -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 -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 2 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 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 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 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 27 28 29 30 31 M SMT 1 Ph M END > O=C1CCC(C1)C(=O)OCC2=CC=CC=C2 $$$$ R-3-ocpcame.mol APtclserve04140621362D 0 0.00000 0.000001 20 20 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > COC(=O)C1CCC(=O)C1 $$$$ R-4-a-1-to-b-2-ol.mol APtclserve04140621362D 0 0.00000 0.000001 51 53 0 0 0 0 0 0 0 0999 V2000 -0.1985 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.2809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -0.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -0.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -1.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 1.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 1.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 1.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -0.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -1.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -1.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -0.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 1.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 1.2861 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 3 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 G 9 7 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 8 39 40 41 42 43 M SMT 1 Ph G 15 7 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 15 16 17 18 19 20 M SBL 2 6 15 44 45 46 47 48 M SMT 2 Ph G 21 7 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 21 22 23 24 25 26 M SBL 3 6 22 49 50 51 52 53 M SMT 3 Ph M END > NCCC(O)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ R-4-ab-12-diol.mol APtclserve04140621362D 0 0.00000 0.000001 18 17 0 0 0 0 0 0 0 0999 V2000 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NCCC(O)CO $$$$ R-4-c-3-hbaee.mol APtclserve04140621362D 0 0.00000 0.000001 22 21 0 0 0 0 0 0 0 0999 V2000 -1.3737 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -1.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 1 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 3 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 G 10 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 CN M END > CCOC(=O)CC(O)CC#N $$$$ R-4-h-2-opaa.mol APtclserve04140621362D 0 0.00000 0.000001 20 20 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > OC1CN(CC(O)=O)C(=O)C1 $$$$ R-4-hdf-2-o.mol APtclserve04140621362D 0 0.00000 0.000001 13 13 0 0 0 0 0 0 0 0999 V2000 0.0905 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -0.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 0.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 0.7896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 0.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -0.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 -0.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 1.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 2 0 0 0 0 2 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > OC1COC(=O)C1 $$$$ R-5-a-1-to-p-2-ol.mol APtclserve04140621362D 0 0.00000 0.000001 54 56 0 0 0 0 0 0 0 0999 V2000 -0.9105 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -0.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -1.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -1.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 -0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -0.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -0.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 1.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 1.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 1.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -0.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -0.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -1.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -0.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 0.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 0.8695 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 1 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 6 1 1 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 G 10 5 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 9 42 43 44 45 46 M SMT 1 Ph G 16 5 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 16 17 18 19 20 21 M SBL 2 6 16 47 48 49 50 51 M SMT 2 Ph G 22 5 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 22 23 24 25 26 27 M SBL 3 6 23 52 53 54 55 56 M SMT 3 Ph M END > NCCCC(O)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ R-5-ap-12-diol.mol APtclserve04140621362D 0 0.00000 0.000001 21 20 0 0 0 0 0 0 0 0999 V2000 -1.4945 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -0.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -1.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4396 0.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 0.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 6 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCCCC(O)CO $$$$ R-5-ap-13-diol.mol APtclserve04140621362D 0 0.00000 0.000001 21 20 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 6 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCCC(O)CCO $$$$ R-5-hm-2-oo-3-aa.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -1.0098 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 0.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 0.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 -0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 -0.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -1.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -0.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 -1.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 0.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -1.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 1 5 1 6 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > OCC1CN(CC(O)=O)C(=O)O1 $$$$ R-5-hmdhf-2-o.mol APtclserve04140621362D 0 0.00000 0.000001 16 16 0 0 0 0 0 0 0 0999 V2000 0.7238 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 0.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 0.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 0.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -0.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -1.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 0.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -0.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 6 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > OCC1CCC(=O)O1 $$$$ R-5-iap-13-diol.mol APtclserve04140621362D 0 0.00000 0.000001 30 29 0 0 0 0 0 0 0 0999 V2000 -1.0655 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -0.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -1.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -0.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 0.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 0.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 0.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 1.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 1.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 1.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -0.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -0.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -1.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 4 1 1 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > CC(C)NCCC(O)CCO $$$$ R-5-tomox-2-o.mol APtclserve04140621362D 0 0.00000 0.000001 17 17 0 0 0 0 0 0 0 0999 V2000 0.1745 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 1.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -0.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -1.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -0.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 0.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -1.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -1.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 -0.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -0.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -1.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 6 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 A 008 OTr M END > CCC1CNC(=O)O1 $$$$ R-8-as-45-decol.mol APtclserve04140621362D 0 0.00000 0.000001 28 29 0 0 0 0 0 0 0 0999 V2000 -0.3530 -0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -1.2749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 1.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -1.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -0.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -1.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 -1.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -0.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 -1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -0.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 0.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 0.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -1.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -1.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -0.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -0.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 1.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 9 10 1 0 0 0 0 1 2 1 1 0 0 0 2 3 1 1 0 0 0 4 3 1 1 0 0 0 10 11 1 1 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > OC1CCC2(CCNCC2)C1 $$$$ R-22-d-13-d-4-yl-aa.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -1.2305 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -0.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 -1.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -1.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -1.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 -0.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -0.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 1.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 0.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 0.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 1.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 -1.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 3 1 6 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > CC1(C)OCC(CC(O)=O)O1 $$$$ R-222-dm-13-de.mol APtclserve04140621362D 0 0.00000 0.000001 28 28 0 0 0 0 0 0 0 0999 V2000 -1.7862 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 1.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -0.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -1.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -1.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 1.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 1.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 0.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 1.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -1.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -0.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -0.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 4 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > CC1(C)OCCC(CCN)O1 $$$$ R-222-dm-13-dioetol.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -1.6352 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -1.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -1.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 -1.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -1.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -0.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -0.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -1.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 1.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 0.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 1.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > CC1(C)OCC(CCO)O1 $$$$ R-222-dmo-6-yl-eol.mol APtclserve04140621362D 0 0.00000 0.000001 28 28 0 0 0 0 0 0 0 0999 V2000 -1.7862 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -1.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -0.4485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 0.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 1.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 1.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 0.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 1.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -0.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -0.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 4 1 1 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > CC1(C)NCCC(CCO)O1 $$$$ R-322-dd-4-ea.mol APtclserve04140621362D 0 0.00000 0.000001 25 25 0 0 0 0 0 0 0 0999 V2000 -0.9863 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -1.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -0.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 -1.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -0.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 -1.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -1.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -0.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -0.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -1.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 1.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 6 1 6 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > CC1(C)OCC(CCN)O1 $$$$ R-322-dd-4-ma.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.9892 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.2837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 1.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 1.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 6 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > CC1(C)OCC(CN)O1 $$$$ R-322-dd-4-pa.mol APtclserve04140621362D 0 0.00000 0.000001 28 28 0 0 0 0 0 0 0 0999 V2000 -1.3435 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 -0.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.6489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -1.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -0.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 -0.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -0.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 1.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 0.2029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 1.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 6 1 6 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > CC1(C)OCC(CCCN)O1 $$$$ R-322-dm-13-diopol.mol APtclserve04140621362D 0 0.00000 0.000001 27 27 0 0 0 0 0 0 0 0999 V2000 -1.9924 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -0.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -0.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 0.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 0.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 1.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 6 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > CC1(C)OCC(CCCO)O1 $$$$ R-322dmpame.mol APtclserve04140621362D 0 0.00000 0.000001 29 29 0 0 0 0 0 0 0 0999 V2000 -2.3471 -0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 0.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -1.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 0.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 0.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 1.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 1.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 0.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 1.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -1.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -0.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -0.1682 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 3 7 1 6 0 0 0 1 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 2 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 5 19 1 0 0 0 0 5 20 1 0 0 0 0 9 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 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 G 12 6 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 4 12 27 28 29 M SMT 1 OMe M END > COC(=O)CCC1COC(C)(C)O1 $$$$ R-513dhpaee.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 -0.7033 -0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 -0.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 1.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 0.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 -0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 1.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 -0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 -0.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -0.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -0.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 0.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 -0.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -0.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 0.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 0.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 0.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -0.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -1.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 1.5509 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 6 7 1 0 0 0 0 4 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 2 15 1 1 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > CCOC(=O)CC(O)CCC1OCCO1 $$$$ R-b-124-triol.mol APtclserve04140621362D 0 0.00000 0.000001 17 16 0 0 0 0 0 0 0 0999 V2000 -1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 0.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 0.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 6 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > OCCC(O)CO $$$$ R-msa-1-bnp-3-e.mol APtclserve04140621362D 0 0.00000 0.000001 34 35 0 0 0 0 0 0 0 0999 V2000 -1.0549 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.0913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 -1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -2.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 -2.1642 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 -2.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 -2.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -0.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -0.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -0.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 1.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 0.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -2.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -1.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 1.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 1.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 2.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 3.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 3.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 2.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 2.2041 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 1 6 1 1 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 4 17 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 11 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 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 17 33 1 0 0 0 0 17 34 1 0 0 0 0 G 6 1 OMs M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 6 7 8 9 10 M SBL 1 4 6 26 27 28 M SMT 1 OMs G 11 0 Bn M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 11 12 13 14 15 16 17 M SBL 2 8 29 30 31 32 33 11 34 35 M SMT 2 Bn M END > CS(=O)(=O)OC1CCN(C1)CC2=CC=CC=C2 $$$$ R-oaaee.mol APtclserve04140621362D 0 0.00000 0.000001 19 19 0 0 0 0 0 0 0 0999 V2000 -2.0685 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -1.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 0.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -0.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -0.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 0.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 0.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -0.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 -0.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 1 9 1 0 0 0 0 2 9 1 6 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > CCOC(=O)CC1CO1 $$$$ R-p-125-triol.mol APtclserve04140621362D 0 0.00000 0.000001 20 19 0 0 0 0 0 0 0 0999 V2000 -2.1434 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 0.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 0.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 6 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > OCCCC(O)CO $$$$ R-py-2-yl-m.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 0.3020 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -0.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -1.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -1.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -0.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 0.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 0.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 0.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -0.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > OCC1CCCN1 $$$$ R-thf-2-yl-ma.mol APtclserve04140621362D 0 0.00000 0.000001 18 18 0 0 0 0 0 0 0 0999 V2000 0.3020 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -0.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -1.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -1.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -0.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -0.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 0.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 0.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 0.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 6 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NCC1CCCO1 $$$$ S3-hp-4-eaee.mol APtclserve04140621362D 0 0.00000 0.000001 22 21 0 0 0 0 0 0 0 0999 V2000 -1.7243 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -1.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -1.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 -1.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 0.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -1.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -0.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 0.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 1.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 2 0 0 0 0 1 9 2 0 0 0 0 2 10 1 1 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > CCOC(=O)CC(O)C=C $$$$ S-1-2-aep-3-ol.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -0.3984 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 1.9238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -1.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 -1.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 0.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 0.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -0.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -2.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 1.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 0.8406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 0.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 1.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 6 1 6 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > NCCN1CCC(O)C1 $$$$ S-1-a-3-to-p-2-ol.mol APtclserve04140621362D 0 0.00000 0.000001 48 50 0 0 0 0 0 0 0 0999 V2000 -1.7862 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 0.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -1.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -1.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -0.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 0.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 1.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 1.2730 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 4 6 1 1 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 G 8 1 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 8 9 10 11 12 13 M SBL 1 6 7 36 37 38 39 40 M SMT 1 Ph G 14 1 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 14 15 16 17 18 19 M SBL 2 6 14 41 42 43 44 45 M SMT 2 Ph G 20 1 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 20 21 22 23 24 25 M SBL 3 6 21 46 47 48 49 50 M SMT 3 Ph M END > NCC(O)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ S-1-bn-py-2-yl-m.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 -0.4360 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 -1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -0.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -1.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -1.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -1.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -0.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -0.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -0.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -0.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -0.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 1.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.7155 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 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > OCC1CCCN1CC2=CC=CC=C2 $$$$ S-1-b-py-3-ol.mol APtclserve04140621362D 0 0.00000 0.000001 28 29 0 0 0 0 0 0 0 0999 V2000 -1.1373 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 -1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 0.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -1.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -1.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -1.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -0.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 0.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -0.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 -2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 0.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 0.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 1.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 1.1686 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 1 6 1 6 0 0 0 4 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 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 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 G 7 0 Bn M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 7 8 9 10 11 12 13 M SBL 1 8 23 24 25 26 27 7 28 29 M SMT 1 Bn M END > OC1CCN(C1)CC2=CC=CC=C2 $$$$ S-2-oz-5-ca.mol APtclserve04140621362D 0 0.00000 0.000001 14 14 0 0 0 0 0 0 0 0999 V2000 0.3745 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.9280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 0.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 0.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 0.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -1.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -0.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 1.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 5 1 6 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > OC(=O)C1CNC(=O)O1 $$$$ S-3-ap-12-diol.mol APtclserve04140621362D 0 0.00000 0.000001 15 14 0 0 0 0 0 0 0 0999 V2000 -0.7181 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -0.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -0.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -1.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 0.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -0.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -0.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 0.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -0.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 1 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > NCC(O)CO $$$$ S-3-b-5-tomox-2-o.mol APtclserve04140621362D 0 0.00000 0.000001 30 31 0 0 0 0 0 0 0 0999 V2000 -1.3692 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -0.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 1.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -1.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -1.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 -1.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -0.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -0.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -1.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -0.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 0.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 0.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 1.4523 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 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 1 5 1 1 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 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 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 A 008 OTr G 10 9 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 10 27 28 29 30 31 M SMT 1 Ph M END > CCC1CN(CC2=CC=CC=C2)C(=O)O1 $$$$ S-3-h-4-toba.mol APtclserve04140621362D 0 0.00000 0.000001 49 51 0 0 0 0 0 0 0 0999 V2000 -0.7142 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 0.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -0.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 -0.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 -0.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 0.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 1.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 1.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 -0.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 0.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 -1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.5746 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 6 1 0 0 0 0 2 7 1 1 0 0 0 6 8 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 5 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 G 10 8 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 9 37 38 39 40 41 M SMT 1 Ph G 16 8 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 16 17 18 19 20 21 M SBL 2 6 16 42 43 44 45 46 M SMT 2 Ph G 22 8 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 22 23 24 25 26 27 M SBL 3 6 23 47 48 49 50 51 M SMT 3 Ph M END > OC(COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)CC(O)=O $$$$ S-3-hpaa.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 6 1 6 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > OC1CCN(C1)CC(O)=O $$$$ S-3-hpd-1-aa.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 0.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 -0.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -0.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -0.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 -0.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 1.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 6 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > OC1CCCN(C1)CC(O)=O $$$$ S-3-ocpaabe.mol APtclserve04140621362D 0 0.00000 0.000001 33 34 0 0 0 0 0 0 0 0999 V2000 -1.2960 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -2.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 -1.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -1.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -0.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -0.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 1.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 0.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 -0.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 0.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 2.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 2.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 0.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.1655 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 2 0 0 0 0 5 7 1 1 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 1 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 7 25 1 0 0 0 0 7 26 1 0 0 0 0 11 27 1 0 0 0 0 11 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 17 33 1 0 0 0 0 G 12 11 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 6 12 30 31 32 33 34 M SMT 1 Ph M END > O=C1CCC(C1)CC(=O)OCC2=CC=CC=C2 $$$$ S-3-ocpaame.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -0.7126 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -1.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -0.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 0.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 2 6 2 0 0 0 0 5 7 1 1 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 G 10 8 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 4 10 21 22 23 M SMT 1 OMe M END > COC(=O)CC1CCC(=O)C1 $$$$ S-3-ocpca.mol APtclserve04140621362D 0 0.00000 0.000001 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6058 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 6 2 0 0 0 0 5 7 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > OC(=O)C1CCC(=O)C1 $$$$ S-3-ocpcaba.mol APtclserve04140621362D 0 0.00000 0.000001 31 32 0 0 0 0 0 0 0 0999 V2000 -2.0176 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 1.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 0.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -0.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -1.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -1.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -0.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 0.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -1.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -1.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 1.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 1.1583 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 2 0 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 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 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 28 29 30 31 32 M SMT 1 Ph M END > O=C1CCC(C1)C(=O)NCC2=CC=CC=C2 $$$$ S-3-ocpcabe.mol APtclserve04140621362D 0 0.00000 0.000001 30 31 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 -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 -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 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 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 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 27 28 29 30 31 M SMT 1 Ph M END > O=C1CCC(C1)C(=O)OCC2=CC=CC=C2 $$$$ S-3-ocpcame.mol APtclserve04140621362D 0 0.00000 0.000001 20 20 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 6 2 0 0 0 0 5 7 1 1 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > COC(=O)C1CCC(=O)C1 $$$$ S-4-a-1-to-b-2-ol.mol APtclserve04140621362D 0 0.00000 0.000001 51 53 0 0 0 0 0 0 0 0999 V2000 -0.1985 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.2809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -0.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -0.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -1.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 1.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 1.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -1.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -1.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -0.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 0.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 1.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 1.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 1.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -0.5951 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 3 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 G 9 7 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 9 10 11 12 13 14 M SBL 1 6 8 39 40 41 42 43 M SMT 1 Ph G 15 7 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 15 16 17 18 19 20 M SBL 2 6 15 44 45 46 47 48 M SMT 2 Ph G 21 7 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 21 22 23 24 25 26 M SBL 3 6 22 49 50 51 52 53 M SMT 3 Ph M END > NCCC(O)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ S-4-ab-12-diol.mol APtclserve04140621362D 0 0.00000 0.000001 18 17 0 0 0 0 0 0 0 0999 V2000 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 1 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > NCCC(O)CO $$$$ S-4-c-3-hbaee.mol APtclserve04140621362D 0 0.00000 0.000001 22 21 0 0 0 0 0 0 0 0999 V2000 -1.3737 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -1.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 2 6 1 6 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 3 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 G 10 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 CN M END > CCOC(=O)CC(O)CC#N $$$$ S-4-h-2-opaa.mol APtclserve04140621362D 0 0.00000 0.000001 20 20 0 0 0 0 0 0 0 0999 V2000 -0.8975 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 6 1 6 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > OC1CN(CC(O)=O)C(=O)C1 $$$$ S-4-hdf-2-o.mol APtclserve04140621362D 0 0.00000 0.000001 13 13 0 0 0 0 0 0 0 0999 V2000 0.0093 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 -1.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 1.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -0.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 0.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -0.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 1.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 7 2 0 0 0 0 2 6 1 1 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > OC1COC(=O)C1 $$$$ S-5-a-1-to-p-2-ol.mol APtclserve04140621362D 0 0.00000 0.000001 54 56 0 0 0 0 0 0 0 0999 V2000 -0.9105 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -0.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -1.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -1.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 -0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -0.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -0.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -1.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -0.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 0.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 0.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 1.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 1.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 1.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -0.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -0.5906 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 1 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 G 10 5 Ph M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 10 11 12 13 14 15 M SBL 1 6 9 42 43 44 45 46 M SMT 1 Ph G 16 5 Ph M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 16 17 18 19 20 21 M SBL 2 6 16 47 48 49 50 51 M SMT 2 Ph G 22 5 Ph M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 22 23 24 25 26 27 M SBL 3 6 23 52 53 54 55 56 M SMT 3 Ph M END > NCCCC(O)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ S-5-ap-12-diol.mol APtclserve04140621362D 0 0.00000 0.000001 21 20 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 1 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCCCC(O)CO $$$$ S-5-ap-13-diol.mol APtclserve04140621362D 0 0.00000 0.000001 21 20 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 6 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > NCCC(O)CCO $$$$ S-5-hm-2-oo-3-aa.mol APtclserve04140621362D 0 0.00000 0.000001 21 21 0 0 0 0 0 0 0 0999 V2000 -1.0098 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 0.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 0.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 -0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 -0.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -1.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -0.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 -1.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 0.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -1.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 1 5 1 1 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > OCC1CN(CC(O)=O)C(=O)O1 $$$$ S-5-hmdhf-2-o.mol APtclserve04140621362D 0 0.00000 0.000001 16 16 0 0 0 0 0 0 0 0999 V2000 0.7238 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 0.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 0.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 0.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -0.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -1.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 0.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -0.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 1 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > OCC1CCC(=O)O1 $$$$ S-5-iap-13-diol.mol APtclserve04140621362D 0 0.00000 0.000001 30 29 0 0 0 0 0 0 0 0999 V2000 -1.0655 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -0.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -0.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -1.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -0.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 0.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 0.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 0.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 1.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 1.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 1.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -0.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -0.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -1.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 4 1 6 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > CC(C)NCCC(O)CCO $$$$ S-5-tomox-2-o.mol APtclserve04140621362D 0 0.00000 0.000001 17 17 0 0 0 0 0 0 0 0999 V2000 0.1745 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 1.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -0.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -1.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -0.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 0.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -1.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -1.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 -0.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -0.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -1.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 1 5 1 1 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 A 008 OTr M END > CCC1CNC(=O)O1 $$$$ S-8-as-45-decol.mol APtclserve04140621362D 0 0.00000 0.000001 28 29 0 0 0 0 0 0 0 0999 V2000 -0.3530 -0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -1.2749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 1.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -1.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -0.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -1.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 -1.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -0.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 -1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -0.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 0.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 0.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -1.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -1.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -0.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -0.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 1.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 1 2 1 1 0 0 0 2 3 1 1 0 0 0 4 3 1 1 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > OC1CCC2(CCNCC2)C1 $$$$ S-22-d-13-d-4-yl-aa.mol APtclserve04140621362D 0 0.00000 0.000001 23 23 0 0 0 0 0 0 0 0999 V2000 -1.2305 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -0.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 -1.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -1.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -1.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 -0.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -0.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 1.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 0.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 0.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 1.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 -1.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 1 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > CC1(C)OCC(CC(O)=O)O1 $$$$ S-222-dm-13-dioetol.mol APtclserve04140621362D 0 0.00000 0.000001 24 24 0 0 0 0 0 0 0 0999 V2000 -1.5357 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -1.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -1.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -1.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -1.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -0.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -1.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 1.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 0.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 0.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 1.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 1 0 0 0 1 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > CC1(C)OCC(CCO)O1 $$$$ S-322-dd-4-ea.mol APtclserve04140621362D 0 0.00000 0.000001 25 25 0 0 0 0 0 0 0 0999 V2000 -0.9863 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -1.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -0.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 -1.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -0.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 -1.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -1.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -0.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -0.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -1.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 0.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 1.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 1 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > CC1(C)OCC(CCN)O1 $$$$ S-322-dd-4-ma.mol APtclserve04140621362D 0 0.00000 0.000001 22 22 0 0 0 0 0 0 0 0999 V2000 -0.9892 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.2837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 1.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 1.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 1 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > CC1(C)OCC(CN)O1 $$$$ S-322-dd-4-pa.mol APtclserve04140621362D 0 0.00000 0.000001 28 28 0 0 0 0 0 0 0 0999 V2000 -1.3435 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 -0.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.6489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -1.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -0.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 -0.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -0.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -1.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 1.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 0.2029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 1.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 1 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > CC1(C)OCC(CCCN)O1 $$$$ S-322-dm-13-diopol.mol APtclserve04140621362D 0 0.00000 0.000001 27 27 0 0 0 0 0 0 0 0999 V2000 -1.9924 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -1.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -1.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -0.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 -1.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -1.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -0.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -1.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -1.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 -0.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 0.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 0.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 0.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 1.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 1 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > CC1(C)OCC(CCCO)O1 $$$$ S-322dmpame.mol APtclserve04140621362D 0 0.00000 0.000001 29 29 0 0 0 0 0 0 0 0999 V2000 -2.3471 -0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 0.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -1.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 -1.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -1.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 0.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 -1.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 -1.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 0.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 0.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 1.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 1.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 0.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4217 1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 1.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 -1.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -0.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -0.1689 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 3 7 1 1 0 0 0 1 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 2 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 5 19 1 0 0 0 0 5 20 1 0 0 0 0 9 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 10 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 G 12 6 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 4 12 27 28 29 M SMT 1 OMe M END > COC(=O)CCC1COC(C)(C)O1 $$$$ S-513dhpaee.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 -0.7033 -0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 -0.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 1.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 0.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 -0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 1.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 -0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 -0.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -0.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -0.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 0.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 -0.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -0.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 0.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 0.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 0.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -0.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -1.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 1.5509 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 6 7 1 0 0 0 0 4 8 2 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 2 15 1 6 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > CCOC(=O)CC(O)CCC1OCCO1 $$$$ aamc-24.mol APtclserve04140621362D 0 0.00000 0.000001 33 33 0 0 0 0 0 0 0 0999 V2000 0.3729 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 0.9003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -0.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -0.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 -1.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 -2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -0.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -0.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 -2.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 0.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 0.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 1.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 1.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 1.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 2.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 2.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 0.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 1.5109 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 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 8 12 1 0 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 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 M END > CC(C)CNCC1CCC(O)C1 $$$$ S-b-124-triol.mol APtclserve04140621362D 0 0.00000 0.000001 17 16 0 0 0 0 0 0 0 0999 V2000 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 1 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > OCCC(O)CO $$$$ S-msa-1-bnp-3-e.mol APtclserve04140621362D 0 0.00000 0.000001 34 35 0 0 0 0 0 0 0 0999 V2000 1.4248 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 0.4563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 -1.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -1.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -0.6325 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 -1.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -1.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -0.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 0.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 1.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 1.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 0.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 0.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -0.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -1.5581 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 4 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 6 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 G 6 0 Bn M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 6 7 8 9 10 11 12 M SBL 1 8 26 27 28 29 30 6 31 32 M SMT 1 Bn G 13 2 OMs M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 13 14 15 16 17 M SBL 2 4 14 33 34 35 M SMT 2 OMs M END > CS(=O)(=O)OC1CCN(C1)CC2=CC=CC=C2 $$$$ S-msa-2h-4m-sbe.mol APtclserve04140621362D 0 0.00000 0.000001 29 28 0 0 0 0 0 0 0 0999 V2000 -1.7309 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -0.6188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -0.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 0.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -0.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 1.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 0.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 0.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 1.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -1.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -0.1487 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 2 5 1 1 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 G 6 4 OMs M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 6 7 8 9 10 M SBL 1 4 5 23 24 25 M SMT 1 OMs G 11 1 OMs M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 11 12 13 14 15 M SBL 2 4 10 26 27 28 M SMT 2 OMs M END > CS(=O)(=O)OCCC(O)COS(C)(=O)=O $$$$ S-n-bn-34-dhba.mol APtclserve04140621362D 0 0.00000 0.000001 30 30 0 0 0 0 0 0 0 0999 V2000 -1.3865 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 -0.6113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -0.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -1.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -1.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -0.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -1.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -1.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 -1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 1.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 1.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -1.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -1.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 0.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 0.5819 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 3 6 1 1 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0