@MOLECULE (2S)-2-[(3R)-3-benzyl-2-oxo-piperazin-1-yl]hexanoic acid 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0293 1.9765 -0.3482 C.2 1 UNL11111111 0.6146 2 N 1.4132 0.5444 0.7598 N.am 1 UNL11111111 -0.5131 3 OXT 2.4713 3.0154 -0.1229 O.2 1 UNL11111111 -0.4931 4 C -0.3101 0.9617 2.4933 C.3 1 UNL11111111 -0.1269 5 N -1.2787 0.2457 1.6541 N.3 1 UNL11111111 -0.5222 6 O 0.7181 0.7461 -1.3670 O.2 1 UNL11111111 -0.5396 7 C 1.1469 0.5317 2.2019 C.3 1 UNL11111111 -0.1079 8 CA -1.0572 0.5478 0.2314 C.3 1 UNL11111111 -0.0076 9 C 0.4182 0.6218 -0.1955 C.2 1 UNL11111111 0.5412 10 CB -1.7526 -0.4907 -0.6718 C.3 1 UNL11111111 -0.3087 11 CG -3.2411 -0.3882 -0.5410 C.ar 1 UNL11111111 0.0331 12 CD2 -3.9473 -1.3085 0.2355 C.ar 1 UNL11111111 -0.1675 13 CE2 -5.3309 -1.1988 0.3595 C.ar 1 UNL11111111 -0.1379 14 CZ -6.0127 -0.1723 -0.2910 C.ar 1 UNL11111111 -0.1663 15 CE1 -5.3082 0.7456 -1.0690 C.ar 1 UNL11111111 -0.1361 16 CD1 -3.9257 0.6393 -1.1950 C.ar 1 UNL11111111 -0.1680 17 CA 2.8171 0.6309 0.3470 C.3 1 UNL11111111 0.0400 18 C 3.2221 -0.5455 -0.5618 C.3 1 UNL11111111 -0.2940 19 C 3.0981 -1.8799 0.1791 C.3 1 UNL11111111 -0.2691 20 C 3.4144 -3.0483 -0.7638 C.3 1 UNL11111111 -0.2434 21 C 3.2605 -4.3862 -0.0407 C.3 1 UNL11111111 -0.4409 22 O 4.0440 1.9031 -1.2443 O.3 1 UNL11111111 -0.5538 23 H -0.4323 2.0571 2.3237 H 1 UNL11111111 0.1653 24 H -0.5586 0.7810 3.5614 H 1 UNL11111111 0.1524 25 H -1.2753 -0.7552 1.8376 H 1 UNL11111111 0.2628 26 H 1.3342 -0.4950 2.5921 H 1 UNL11111111 0.1369 27 H 1.8479 1.2168 2.7306 H 1 UNL11111111 0.1461 28 HA -1.4992 1.5698 0.0396 H 1 UNL11111111 0.1851 29 HB1 -1.4448 -0.3140 -1.7312 H 1 UNL11111111 0.1892 30 HB2 -1.3925 -1.5121 -0.4412 H 1 UNL11111111 0.1518 31 HD2 -3.4207 -2.1067 0.7517 H 1 UNL11111111 0.1453 32 HE2 -5.8790 -1.9145 0.9681 H 1 UNL11111111 0.1443 33 HZ -7.0916 -0.0870 -0.1899 H 1 UNL11111111 0.1459 34 HE1 -5.8400 1.5472 -1.5771 H 1 UNL11111111 0.1457 35 HD1 -3.3774 1.3589 -1.8007 H 1 UNL11111111 0.1576 36 HA 3.4780 0.6263 1.2598 H 1 UNL11111111 0.1624 37 H 2.5963 -0.5504 -1.4805 H 1 UNL11111111 0.1845 38 H 4.2615 -0.3972 -0.9197 H 1 UNL11111111 0.1662 39 H 3.7772 -1.9025 1.0508 H 1 UNL11111111 0.1320 40 H 2.0749 -1.9974 0.5838 H 1 UNL11111111 0.1386 41 H 2.7420 -3.0155 -1.6432 H 1 UNL11111111 0.1409 42 H 4.4412 -2.9468 -1.1629 H 1 UNL11111111 0.1356 43 H 3.9219 -4.4517 0.8298 H 1 UNL11111111 0.1396 44 H 2.2337 -4.5357 0.3113 H 1 UNL11111111 0.1412 45 H 3.5050 -5.2249 -0.7021 H 1 UNL11111111 0.1411 46 H 4.1858 2.7460 -1.7444 H 1 UNL11111111 0.3569 @BOND 1 1 17 1 2 1 22 1 3 2 9 am 4 3 1 2 5 4 5 1 6 4 23 1 7 4 24 1 8 5 8 1 9 5 25 1 10 7 2 1 11 7 4 1 12 7 26 1 13 7 27 1 14 8 10 1 15 8 28 1 16 9 6 2 17 9 8 1 18 10 29 1 19 10 30 1 20 11 10 1 21 11 16 ar 22 12 11 ar 23 12 31 1 24 13 12 ar 25 13 14 ar 26 13 32 1 27 14 15 ar 28 14 33 1 29 15 16 ar 30 15 34 1 31 16 35 1 32 17 2 1 33 17 18 1 34 17 36 1 35 18 37 1 36 18 38 1 37 19 18 1 38 19 20 1 39 19 39 1 40 19 40 1 41 20 21 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 46 1