HMDB0304559 RDKit 3D pipecolic acid betaine 51 54 0 0 0 0 0 0 0 0999 V2000 2.8404 -0.6805 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -1.1999 0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9646 -1.2644 -0.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -0.0775 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 -0.3310 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 0.2474 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -0.4052 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -1.7535 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 -2.7109 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -3.9822 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -4.3607 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -5.6363 2.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -3.3955 2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -2.1462 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 0.2883 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 1.5296 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 2.1620 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 3.4611 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5692 4.0920 0.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 4.1939 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 3.5824 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 4.3026 -1.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 2.2544 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 1.5837 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 2.1349 -2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 0.6798 -1.6918 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5188 1.9342 -1.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 -0.0121 -1.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5734 0.8235 -2.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1079 -0.2932 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4256 -0.7431 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 0.4232 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 -0.9084 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -1.0875 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -2.2476 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 0.5564 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -2.4778 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -4.6858 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -5.8361 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 -3.6777 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 -1.4249 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 1.5941 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 3.5722 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 5.2094 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 4.0714 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.7844 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 2.2326 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 -0.9252 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.3700 -3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 0.6799 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 -0.5002 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 7 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 4 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 2 1 0 24 6 1 0 14 8 1 0 23 16 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 1 4 36 1 0 9 37 1 0 10 38 1 0 12 39 1 0 13 40 1 0 14 41 1 0 17 42 1 0 19 43 1 0 20 44 1 0 22 45 1 0 26 46 1 6 27 47 1 0 28 48 1 6 29 49 1 0 30 50 1 1 31 51 1 0 M END