@MOLECULE (2S)-2-[[(2S)-2-amino-4-methyl-pentyl]amino]-3-phenyl-propanoic acid 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3696 -0.3074 1.4847 N.3 0 UNK0 -0.6674 2 C -1.5795 -1.0403 0.2184 C.3 0 UNK0 0.0407 3 C -0.3171 -0.8662 -0.6697 C.3 0 UNK0 -0.1345 4 C -2.8046 -0.5472 -0.5822 C.3 0 UNK0 -0.3589 5 C -4.1381 -0.8678 0.1162 C.3 0 UNK0 -0.0504 6 C -5.2652 -0.0623 -0.5436 C.3 0 UNK0 -0.4570 7 C -4.4531 -2.3656 0.0385 C.3 0 UNK0 -0.4558 8 N 0.8737 -1.4074 0.0266 N.3 1 PHE1 -0.5284 9 CA 2.1240 -0.7721 -0.4093 C.3 1 PHE1 0.0044 10 C 3.1911 -1.8511 -0.2375 C.2 1 PHE1 0.6348 11 O 3.7938 -2.4329 -1.0978 O.2 1 PHE1 -0.5106 12 CB 2.5614 0.4801 0.3858 C.3 1 PHE1 -0.3397 13 CG 1.6087 1.6151 0.1822 C.ar 1 PHE1 0.0237 14 CD1 0.8514 2.0920 1.2542 C.ar 1 PHE1 -0.1724 15 CD2 1.4648 2.1989 -1.0796 C.ar 1 PHE1 -0.1841 16 CE1 -0.0614 3.1266 1.0603 C.ar 1 PHE1 -0.1511 17 CE2 0.5484 3.2293 -1.2708 C.ar 1 PHE1 -0.1378 18 CZ -0.2197 3.6915 -0.2032 C.ar 1 PHE1 -0.1644 19 OXT 3.4392 -2.0835 1.0759 O.3 1 PHE1 -0.5568 20 H -1.2722 0.6859 1.3361 H 0 UNK0 0.2534 21 H -1.6963 -2.1256 0.4756 H 0 UNK0 0.1576 22 H -0.4388 -1.4506 -1.6093 H 0 UNK0 0.1474 23 H -0.2061 0.2012 -0.9541 H 0 UNK0 0.1315 24 H -2.7224 0.5425 -0.7513 H 0 UNK0 0.1433 25 H -2.7997 -1.0027 -1.5904 H 0 UNK0 0.1533 26 H -4.0743 -0.5696 1.1895 H 0 UNK0 0.1227 27 H -5.3616 -0.3044 -1.6077 H 0 UNK0 0.1474 28 H -6.2312 -0.2729 -0.0718 H 0 UNK0 0.1451 29 H -5.0893 1.0155 -0.4634 H 0 UNK0 0.1419 30 H -3.6789 -2.9672 0.5276 H 0 UNK0 0.1457 31 H -5.4051 -2.5964 0.5289 H 0 UNK0 0.1442 32 H -4.5283 -2.7075 -0.9998 H 0 UNK0 0.1476 33 H 0.7525 -1.3441 1.0435 H 1 PHE1 0.2962 34 HA 2.0640 -0.5272 -1.5054 H 1 PHE1 0.1689 35 HB1 2.6513 0.2190 1.4638 H 1 PHE1 0.1775 36 HB2 3.5855 0.7822 0.0807 H 1 PHE1 0.1659 37 HD1 0.9675 1.6486 2.2429 H 1 PHE1 0.1611 38 HD2 2.0695 1.8496 -1.9142 H 1 PHE1 0.1554 39 HE1 -0.6468 3.4981 1.8994 H 1 PHE1 0.1511 40 HE2 0.4339 3.6783 -2.2558 H 1 PHE1 0.1504 41 HZ -0.9349 4.4970 -0.3549 H 1 PHE1 0.1528 42 HXT 4.0804 -2.8183 1.2334 H 1 PHE1 0.3509 43 H -2.1164 -0.4682 2.1408 H 0 UNK0 0.2544 @BOND 1 1 2 1 2 1 20 1 3 1 43 1 4 2 3 1 5 2 4 1 6 2 21 1 7 3 22 1 8 3 23 1 9 3 8 1 10 4 5 1 11 4 24 1 12 4 25 1 13 5 6 1 14 5 7 1 15 5 26 1 16 6 27 1 17 6 28 1 18 6 29 1 19 7 30 1 20 7 31 1 21 7 32 1 22 8 9 1 23 8 33 1 24 9 10 1 25 9 12 1 26 9 34 1 27 10 11 2 28 10 19 1 29 12 13 1 30 12 35 1 31 12 36 1 32 13 14 ar 33 13 15 ar 34 14 16 ar 35 14 37 1 36 15 17 ar 37 15 38 1 38 16 18 ar 39 16 39 1 40 17 18 ar 41 17 40 1 42 18 41 1 43 19 42 1