@MOLECULE (2s)-2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-oxohexanoic acid 44 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8819 2.3558 0.0309 O.3 1 UNL1111111111 -0.5892 2 O 2.3903 2.3601 1.0022 O.2 1 UNL1111111111 -0.4496 3 O -3.9736 -3.1386 -0.4106 O.3 1 UNL1111111111 -0.5608 4 OXT -5.0801 -2.1336 1.2430 O.2 1 UNL1111111111 -0.5188 5 O 5.2178 -2.0053 1.5017 O.3 1 UNL1111111111 -0.5512 6 OXT 4.3810 -2.4424 -0.5207 O.2 1 UNL1111111111 -0.5214 7 N -0.2626 1.8931 0.3446 N.3 1 UNL1111111111 -0.5248 8 N -5.7321 0.0270 -0.5134 N.3 1 UNL1111111111 -0.6395 9 N 5.8645 -0.2036 -1.5477 N.3 1 UNL1111111111 -0.6243 10 C -2.6838 1.8241 0.5750 C.3 1 UNL1111111111 0.1700 11 C -2.8331 0.2991 0.5319 C.3 1 UNL1111111111 -0.3040 12 C -3.2467 -0.2445 -0.8413 C.3 1 UNL1111111111 -0.2893 13 C -1.5119 2.3460 -0.2982 C.3 1 UNL1111111111 -0.1742 14 CA -4.6384 -0.9121 -0.8396 C.3 1 UNL1111111111 -0.0078 15 C 0.8157 1.6590 -0.6369 C.3 1 UNL1111111111 -0.2236 16 C 3.1290 0.5744 -0.3966 C.3 1 UNL1111111111 -0.3887 17 C 4.4902 0.7571 0.2755 C.3 1 UNL1111111111 -0.2569 18 C 2.1492 1.6029 0.0976 C.2 1 UNL1111111111 0.4708 19 CA 5.5262 -0.3100 -0.1259 C.3 1 UNL1111111111 -0.0010 20 C -4.6184 -2.0769 0.1336 C.2 1 UNL1111111111 0.6077 21 C 4.9652 -1.6888 0.2126 C.2 1 UNL1111111111 0.5789 22 H -2.5767 2.1733 1.6260 H 1 UNL1111111111 0.1185 23 H -1.8583 -0.1438 0.8371 H 1 UNL1111111111 0.1742 24 H -3.5573 -0.0117 1.3123 H 1 UNL1111111111 0.1593 25 H -2.4945 -0.9707 -1.2069 H 1 UNL1111111111 0.1532 26 H -3.2610 0.5748 -1.5914 H 1 UNL1111111111 0.1670 27 H -1.5776 3.4474 -0.4039 H 1 UNL1111111111 0.1206 28 H -1.6075 1.9297 -1.3232 H 1 UNL1111111111 0.1522 29 HA -4.8620 -1.3071 -1.8737 H 1 UNL1111111111 0.1795 30 H 0.0466 2.5452 1.0693 H 1 UNL1111111111 0.2757 31 H 0.5960 0.6948 -1.1509 H 1 UNL1111111111 0.1669 32 H 0.8841 2.4400 -1.4277 H 1 UNL1111111111 0.1441 33 H 2.7202 -0.4417 -0.1965 H 1 UNL1111111111 0.1842 34 H 3.2260 0.6411 -1.4998 H 1 UNL1111111111 0.1710 35 H 4.8997 1.7606 0.0222 H 1 UNL1111111111 0.1762 36 H 4.3713 0.7620 1.3808 H 1 UNL1111111111 0.1718 37 HA 6.4675 -0.1378 0.4716 H 1 UNL1111111111 0.1795 38 H -4.0200 3.2794 0.3030 H 1 UNL1111111111 0.3217 39 H1 -6.2294 -0.2473 0.3236 H 1 UNL1111111111 0.2630 40 H2 -5.3669 0.9631 -0.3708 H 1 UNL1111111111 0.2820 41 H1 6.6336 -0.8005 -1.8088 H 1 UNL1111111111 0.2596 42 H2 5.0789 -0.3999 -2.1497 H 1 UNL1111111111 0.2629 43 H -3.9315 -3.9266 0.1856 H 1 UNL1111111111 0.3560 44 H 4.8650 -2.8884 1.7791 H 1 UNL1111111111 0.3585 @BOND 1 1 10 1 2 1 38 1 3 2 18 2 4 3 20 1 5 3 43 1 6 4 20 2 7 5 21 1 8 5 44 1 9 6 21 2 10 7 13 1 11 7 15 1 12 7 30 1 13 8 14 1 14 8 39 1 15 8 40 1 16 9 19 1 17 9 41 1 18 9 42 1 19 10 11 1 20 10 13 1 21 10 22 1 22 11 12 1 23 11 23 1 24 11 24 1 25 12 14 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 20 1 31 14 29 1 32 15 18 1 33 15 31 1 34 15 32 1 35 16 17 1 36 16 18 1 37 16 33 1 38 16 34 1 39 17 19 1 40 17 35 1 41 17 36 1 42 19 21 1 43 19 37 1