@MOLECULE 2,2'-(1,2-ethanediyldiimino)dibutanoic acid 36 35 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6388 0.5046 1.9990 O.3 1 UNL1111111111 -0.5644 2 O 3.6055 -0.6598 1.9718 O.3 1 UNL1111111111 -0.5637 3 OXT -4.0986 1.8354 0.2687 O.2 1 UNL1111111111 -0.5049 4 OXT 4.0881 -1.8495 0.1468 O.2 1 UNL1111111111 -0.5052 5 N -1.7752 0.4643 -0.8010 N.3 1 UNL1111111111 -0.5621 6 N 1.7700 -0.3845 -0.8197 N.3 1 UNL1111111111 -0.5631 7 C -0.6338 -0.3934 -1.1729 C.3 1 UNL1111111111 -0.1050 8 C 0.6331 0.5051 -1.1235 C.3 1 UNL1111111111 -0.1038 9 CA -2.8414 -0.2503 -0.0879 C.3 1 UNL1111111111 -0.0058 10 CA 2.8470 0.2663 -0.0637 C.3 1 UNL1111111111 -0.0046 11 C -3.8488 -0.9822 -0.9986 C.3 1 UNL1111111111 -0.3033 12 C 3.8658 1.0378 -0.9293 C.3 1 UNL1111111111 -0.3036 13 C -3.5861 0.8329 0.6838 C.2 1 UNL1111111111 0.6352 14 C 3.5760 -0.8788 0.6325 C.2 1 UNL1111111111 0.6350 15 C -4.7622 -1.8904 -0.1828 C.3 1 UNL1111111111 -0.4372 16 C 4.8051 1.8678 -0.0608 C.3 1 UNL1111111111 -0.4371 17 H -0.5107 -1.2222 -0.4358 H 1 UNL1111111111 0.1668 18 H -0.7480 -0.8640 -2.1682 H 1 UNL1111111111 0.1138 19 H 0.5022 1.2608 -0.3131 H 1 UNL1111111111 0.1673 20 H 0.7580 1.0649 -2.0700 H 1 UNL1111111111 0.1136 21 HA -2.3814 -0.9765 0.6397 H 1 UNL1111111111 0.1829 22 HA 2.4005 0.9512 0.7099 H 1 UNL1111111111 0.1823 23 H -2.1334 1.0014 -1.5871 H 1 UNL1111111111 0.2738 24 H 2.1188 -0.8676 -1.6441 H 1 UNL1111111111 0.2736 25 H -3.2972 -1.5770 -1.7521 H 1 UNL1111111111 0.1489 26 H -4.4493 -0.2496 -1.5748 H 1 UNL1111111111 0.1559 27 H 3.3244 1.6946 -1.6373 H 1 UNL1111111111 0.1488 28 H 4.4469 0.3325 -1.5571 H 1 UNL1111111111 0.1561 29 H -4.2015 -2.6903 0.3157 H 1 UNL1111111111 0.1491 30 H -5.5186 -2.3678 -0.8172 H 1 UNL1111111111 0.1492 31 H -5.2982 -1.3341 0.5974 H 1 UNL1111111111 0.1540 32 H 4.2657 2.6422 0.4979 H 1 UNL1111111111 0.1490 33 H 5.5648 2.3731 -0.6679 H 1 UNL1111111111 0.1493 34 H 5.3359 1.2472 0.6731 H 1 UNL1111111111 0.1538 35 H -4.0909 1.1800 2.5633 H 1 UNL1111111111 0.3530 36 H 4.0301 -1.3887 2.4851 H 1 UNL1111111111 0.3525 @BOND 1 1 13 1 2 1 35 1 3 2 14 1 4 2 36 1 5 3 13 2 6 4 14 2 7 5 7 1 8 5 9 1 9 5 23 1 10 6 8 1 11 6 10 1 12 6 24 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 19 1 17 8 20 1 18 9 11 1 19 9 13 1 20 9 21 1 21 10 12 1 22 10 14 1 23 10 22 1 24 11 15 1 25 11 25 1 26 11 26 1 27 12 16 1 28 12 27 1 29 12 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1