@MOLECULE (2s)-2-amino-7-methoxy-7-oxoheptanoic acid 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9632 -0.3855 -0.0248 C.2 1 UNL1111111111 0.6234 2 C 1.5174 -0.1690 -0.0624 C.3 1 UNL1111111111 -0.3272 3 C 0.2780 0.6209 0.3674 C.3 1 UNL1111111111 -0.2601 4 C -2.2488 0.6169 0.3383 C.3 1 UNL1111111111 -0.3542 5 C -5.8126 -0.1284 -0.0611 C.3 1 UNL1111111111 -0.1669 6 OXT 4.4928 -0.5724 -1.0856 O.2 1 UNL1111111111 -0.4957 7 CA 2.8226 0.5657 0.3073 C.3 1 UNL1111111111 -0.0100 8 N 3.0829 1.8132 -0.4266 N.3 1 UNL1111111111 -0.6362 9 C -0.9817 -0.1704 -0.0009 C.3 1 UNL1111111111 -0.2554 10 C -3.4533 -0.1828 -0.0578 C.2 1 UNL1111111111 0.6016 11 O -3.4886 -1.2652 -0.5809 O.2 1 UNL1111111111 -0.5014 12 O -4.5798 0.5065 0.2647 O.3 1 UNL1111111111 -0.4208 13 H 1.5078 -1.1675 0.4226 H 1 UNL1111111111 0.1627 14 H 1.4866 -0.3661 -1.1529 H 1 UNL1111111111 0.1581 15 H 0.3037 0.8145 1.4571 H 1 UNL1111111111 0.1432 16 H 0.2590 1.6131 -0.1198 H 1 UNL1111111111 0.1344 17 H -2.2929 0.8588 1.4216 H 1 UNL1111111111 0.1785 18 H -2.2621 1.5989 -0.1809 H 1 UNL1111111111 0.1775 19 H -5.8954 -1.0866 0.4633 H 1 UNL1111111111 0.1411 20 H -6.5608 0.5892 0.2936 H 1 UNL1111111111 0.1465 21 H -5.8835 -0.2795 -1.1435 H 1 UNL1111111111 0.1407 22 HA 2.8320 0.8103 1.4062 H 1 UNL1111111111 0.1812 23 H1 3.2760 1.6506 -1.4059 H 1 UNL1111111111 0.2684 24 H -0.9765 -0.4270 -1.0807 H 1 UNL1111111111 0.1576 25 H -0.9911 -1.1477 0.5247 H 1 UNL1111111111 0.1574 26 H2 2.3259 2.4702 -0.3371 H 1 UNL1111111111 0.2589 27 O 4.3090 -1.0964 1.0765 O.3 1 UNL1111111111 -0.5605 28 H 5.0453 -1.7386 0.9211 H 1 UNL1111111111 0.3571 @BOND 1 1 27 1 2 2 7 1 3 2 13 1 4 2 14 1 5 3 2 1 6 3 15 1 7 3 16 1 8 4 9 1 9 4 17 1 10 4 18 1 11 5 12 1 12 5 19 1 13 5 20 1 14 5 21 1 15 6 1 2 16 7 8 1 17 7 1 1 18 7 22 1 19 8 23 1 20 8 26 1 21 9 3 1 22 9 24 1 23 9 25 1 24 10 4 1 25 11 10 2 26 12 10 1 27 27 28 1