@MOLECULE (2r,6s)-2,6-diamino-2-methylheptanedioic acid 30 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4972 0.2261 -1.7944 C.3 1 UNL1111111111 -0.4650 2 C 2.3530 0.2691 -0.2678 C.3 1 UNL1111111111 0.1855 3 N 2.3761 1.6635 0.1933 N.3 1 UNL1111111111 -0.6407 4 C 3.5157 -0.5744 0.2893 C.2 1 UNL1111111111 0.5626 5 O 4.4804 0.2286 0.8079 O.3 1 UNL1111111111 -0.5827 6 O 3.6335 -1.7683 0.3008 O.2 1 UNL1111111111 -0.4928 7 C 1.0544 -0.4146 0.2223 C.3 1 UNL1111111111 -0.2912 8 C -0.1839 0.2392 -0.3977 C.3 1 UNL1111111111 -0.2509 9 C -1.4640 -0.3015 0.2437 C.3 1 UNL1111111111 -0.3261 10 CA -2.6995 0.4167 -0.3416 C.3 1 UNL1111111111 -0.0132 11 N -2.8543 1.8220 0.0751 N.3 1 UNL1111111111 -0.6343 12 C -3.9288 -0.3394 0.1319 C.2 1 UNL1111111111 0.6203 13 O -4.3231 -1.2253 -0.8152 O.3 1 UNL1111111111 -0.5588 14 OXT -4.4965 -0.2523 1.1869 O.2 1 UNL1111111111 -0.5001 15 H 3.5019 0.5184 -2.1220 H 1 UNL1111111111 0.1567 16 H 2.2949 -0.7777 -2.1893 H 1 UNL1111111111 0.1665 17 H 1.7924 0.9231 -2.2710 H 1 UNL1111111111 0.1738 18 H 2.3576 1.7370 1.1995 H 1 UNL1111111111 0.2623 19 H 3.1766 2.1711 -0.1544 H 1 UNL1111111111 0.2679 20 H 5.2543 -0.2588 1.1821 H 1 UNL1111111111 0.3615 21 H 1.0855 -1.4955 -0.0265 H 1 UNL1111111111 0.1647 22 H 0.9988 -0.3633 1.3272 H 1 UNL1111111111 0.1485 23 H -0.1139 1.3407 -0.2772 H 1 UNL1111111111 0.1595 24 H -0.2035 0.0594 -1.4900 H 1 UNL1111111111 0.1435 25 H -1.5410 -1.3931 0.0660 H 1 UNL1111111111 0.1592 26 H -1.4341 -0.1769 1.3433 H 1 UNL1111111111 0.1554 27 HA -2.6548 0.4086 -1.4675 H 1 UNL1111111111 0.1830 28 H1 -3.2001 1.9019 1.0227 H 1 UNL1111111111 0.2657 29 H2 -1.9813 2.3237 0.0003 H 1 UNL1111111111 0.2623 30 H -5.1199 -1.7544 -0.5623 H 1 UNL1111111111 0.3572 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 7 1 8 3 18 1 9 3 19 1 10 4 5 1 11 4 6 2 12 5 20 1 13 7 8 1 14 7 21 1 15 7 22 1 16 8 9 1 17 8 23 1 18 8 24 1 19 9 10 1 20 9 25 1 21 9 26 1 22 10 11 1 23 10 12 1 24 10 27 1 25 11 28 1 26 11 29 1 27 12 13 1 28 12 14 2 29 13 30 1