@MOLECULE (2s,3as,7as)-1-[(2s)-2-{[(1s)-1-carboxybutyl]amino}propanoyl]octahydro-1h-indole-2-carboxylic acid 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.6638 1.9715 1.7256 O.2 1 UNL11111111 -0.5224 2 O -0.3025 -0.8720 -2.3496 O.3 1 UNL11111111 -0.5828 3 OXT 0.7781 -1.9779 -0.7445 O.2 1 UNL11111111 -0.4737 4 O -4.7384 0.5779 -1.3678 O.3 1 UNL11111111 -0.5712 5 OXT -4.3783 1.2852 0.7149 O.2 1 UNL11111111 -0.5078 6 N 1.5167 0.9438 -0.0669 N.am 1 UNL11111111 -0.5377 7 N -1.6078 0.4032 0.4334 N.3 1 UNL11111111 -0.5480 8 C 3.7918 0.6686 -0.6465 C.3 1 UNL11111111 -0.1226 9 C 2.8403 0.7593 0.5796 C.3 1 UNL11111111 0.1086 10 C 2.9476 -0.0526 -1.7200 C.3 1 UNL11111111 -0.3030 11 CA 1.4764 0.3122 -1.3832 C.3 1 UNL11111111 0.0377 12 C 5.1300 -0.0057 -0.3542 C.3 1 UNL11111111 -0.2794 13 C 2.8250 -0.4938 1.4715 C.3 1 UNL11111111 -0.3136 14 C 4.9947 -1.2701 0.5002 C.3 1 UNL11111111 -0.2639 15 C 4.2459 -0.9496 1.7984 C.3 1 UNL11111111 -0.2593 16 C 0.4692 1.5226 0.6154 C.2 1 UNL11111111 0.5794 17 C 0.6531 -0.9721 -1.3823 C.2 1 UNL11111111 0.6129 18 CA -0.9140 1.6032 -0.0648 C.3 1 UNL11111111 0.0001 19 CB -1.5632 2.9287 0.3338 C.3 1 UNL11111111 -0.4834 20 CA -2.6821 -0.0938 -0.4243 C.3 1 UNL11111111 -0.0015 21 C -2.9441 -1.5820 -0.0985 C.3 1 UNL11111111 -0.2812 22 C -3.9882 0.6700 -0.2402 C.2 1 UNL11111111 0.5901 23 C -3.4249 -1.8193 1.3382 C.3 1 UNL11111111 -0.2501 24 C -3.8516 -3.2750 1.5232 C.3 1 UNL11111111 -0.4368 25 H 3.9971 1.7101 -0.9992 H 1 UNL11111111 0.1388 26 H 3.0684 1.6612 1.2004 H 1 UNL11111111 0.1562 27 H 3.2201 0.2654 -2.7364 H 1 UNL11111111 0.1482 28 H 3.1179 -1.1439 -1.6706 H 1 UNL11111111 0.1655 29 HA 1.0579 1.0324 -2.1372 H 1 UNL11111111 0.1706 30 H 5.6430 -0.2451 -1.3050 H 1 UNL11111111 0.1356 31 H 5.7919 0.7146 0.1684 H 1 UNL11111111 0.1415 32 H 2.2548 -0.2760 2.3963 H 1 UNL11111111 0.1587 33 H 2.2692 -1.3148 0.9715 H 1 UNL11111111 0.1706 34 H 4.4572 -2.0589 -0.0593 H 1 UNL11111111 0.1407 35 H 5.9949 -1.6836 0.7251 H 1 UNL11111111 0.1317 36 H 4.7822 -0.1702 2.3720 H 1 UNL11111111 0.1377 37 H 4.2153 -1.8405 2.4532 H 1 UNL11111111 0.1377 38 HA -0.8182 1.5494 -1.1791 H 1 UNL11111111 0.1533 39 H -1.9004 0.5092 1.4081 H 1 UNL11111111 0.2979 40 HB1 -1.5842 3.0537 1.4290 H 1 UNL11111111 0.1820 41 HB2 -2.5986 2.9984 -0.0179 H 1 UNL11111111 0.1592 42 HB3 -1.0104 3.7851 -0.0676 H 1 UNL11111111 0.1569 43 HA -2.3671 -0.0103 -1.5044 H 1 UNL11111111 0.1781 44 H -0.8647 -1.6786 -2.4404 H 1 UNL11111111 0.3563 45 H -1.9995 -2.1462 -0.2595 H 1 UNL11111111 0.1661 46 H -3.6814 -1.9843 -0.8196 H 1 UNL11111111 0.1476 47 H -4.2649 -1.1450 1.5896 H 1 UNL11111111 0.1434 48 H -2.6142 -1.5734 2.0534 H 1 UNL11111111 0.1495 49 H -3.0271 -3.9644 1.3069 H 1 UNL11111111 0.1452 50 H -4.1735 -3.4633 2.5542 H 1 UNL11111111 0.1447 51 H -4.6876 -3.5383 0.8663 H 1 UNL11111111 0.1401 52 H -5.6158 1.0287 -1.3058 H 1 UNL11111111 0.3558 @BOND 1 27 10 1 2 44 2 1 3 2 17 1 4 29 11 1 5 10 28 1 6 10 11 1 7 10 8 1 8 43 20 1 9 11 17 1 10 11 6 1 11 17 3 2 12 4 52 1 13 4 22 1 14 30 12 1 15 38 18 1 16 25 8 1 17 46 21 1 18 8 12 1 19 8 9 1 20 20 22 1 21 20 21 1 22 20 7 1 23 12 31 1 24 12 14 1 25 45 21 1 26 22 5 2 27 21 23 1 28 42 19 1 29 6 9 1 30 6 16 am 31 18 19 1 32 18 7 1 33 18 16 1 34 34 14 1 35 41 19 1 36 19 40 1 37 7 39 1 38 14 35 1 39 14 15 1 40 9 26 1 41 9 13 1 42 16 1 2 43 51 24 1 44 33 13 1 45 49 24 1 46 23 24 1 47 23 47 1 48 23 48 1 49 13 15 1 50 13 32 1 51 24 50 1 52 15 36 1 53 15 37 1