@MOLECULE n-(tert-butoxycarbonyl)-l-phenylalanyl-l-alanine 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8389 -1.5885 0.4873 O.3 1 UNL1111111111 -0.4649 2 O 1.3037 -1.2287 1.8694 O.2 1 UNL1111111111 -0.5158 3 O -1.2289 -1.3760 -1.1333 O.2 1 UNL1111111111 -0.5823 4 O 4.5975 0.5024 -0.8519 O.3 1 UNL1111111111 -0.5670 5 OXT 5.9354 -1.1624 -0.2386 O.2 1 UNL1111111111 -0.4926 6 N -1.1242 -0.2045 0.8390 N.am 1 UNL1111111111 -0.5883 7 N 2.3923 -0.4876 0.0185 N.am 1 UNL1111111111 -0.5964 8 CA 0.1488 0.4039 0.4739 C.3 1 UNL1111111111 0.0368 9 CB 0.3536 1.7499 1.1988 C.3 1 UNL1111111111 -0.3096 10 C -3.6226 -2.5094 -0.3202 C.3 1 UNL1111111111 0.3834 11 C 1.3124 -0.5369 0.8762 C.2 1 UNL1111111111 0.5463 12 CG -0.4073 2.8413 0.5117 C.ar 1 UNL1111111111 0.0119 13 C -4.7958 -2.7630 0.6334 C.3 1 UNL1111111111 -0.4861 14 C -4.0673 -1.8045 -1.5961 C.3 1 UNL1111111111 -0.5106 15 C -2.8014 -3.7682 -0.5669 C.3 1 UNL1111111111 -0.5099 16 CA 3.5410 -1.3701 0.2053 C.3 1 UNL1111111111 0.0595 17 C -1.6920 -1.1079 -0.0442 C.2 0 ACE0 0.7443 18 CD1 0.2118 3.6008 -0.4831 C.ar 1 UNL1 -0.1718 19 CD2 -1.7320 3.1076 0.8663 C.ar 1 UNL1 -0.1526 20 CB 3.3668 -2.6780 -0.5781 C.3 1 UNL1 -0.4718 21 CE1 -0.4883 4.6281 -1.1113 C.ar 1 UNL1 -0.1388 22 CE2 -2.4288 4.1347 0.2339 C.ar 1 UNL1 -0.1402 23 C 4.8239 -0.7118 -0.2885 C.2 1 UNL1 0.6022 24 CZ -1.8088 4.8971 -0.7546 C.ar 1 UNL1 -0.1593 25 HA 0.1461 0.5770 -0.6425 H 1 UNL1 0.1850 26 HB1 1.4386 1.9941 1.2293 H 1 UNL1 0.1695 27 HB2 0.0587 1.6724 2.2663 H 1 UNL1 0.1688 28 H -1.4217 -0.1695 1.8023 H 1 UNL1 0.3304 29 H -5.3491 -1.8369 0.8321 H 1 UNL1 0.1603 30 H -4.4393 -3.1383 1.6018 H 1 UNL1 0.1635 31 H -5.4936 -3.4938 0.2168 H 1 UNL1 0.1557 32 H -4.4557 -0.8048 -1.3770 H 1 UNL1 0.1614 33 H -3.2331 -1.6745 -2.3046 H 1 UNL1 0.1832 34 H -4.8473 -2.3668 -2.1137 H 1 UNL1 0.1543 35 H -2.2955 -4.0976 0.3492 H 1 UNL1 0.1634 36 H -2.0174 -3.5962 -1.3206 H 1 UNL1 0.1807 37 H -3.4246 -4.5945 -0.9252 H 1 UNL1 0.1554 38 H 2.3586 0.0294 -0.8509 H 1 UNL1 0.3279 39 HA 3.6644 -1.5933 1.3096 H 1 UNL1 0.1972 40 HD1 1.2419 3.3972 -0.7664 H 1 UNL1 0.1511 41 HD2 -2.2224 2.5104 1.6329 H 1 UNL1 0.1548 42 HB1 3.2057 -2.5012 -1.6491 H 1 UNL1 0.1609 43 HB2 4.2399 -3.3329 -0.4703 H 1 UNL1 0.1692 44 HB3 2.4906 -3.2307 -0.2091 H 1 UNL1 0.1776 45 HE1 -0.0027 5.2228 -1.8825 H 1 UNL1 0.1465 46 HE2 -3.4606 4.3408 0.5136 H 1 UNL1 0.1483 47 HZ -2.3551 5.6985 -1.2480 H 1 UNL1 0.1487 48 H 5.4201 0.9576 -1.1606 H 1 UNL1 0.3601 @BOND 1 1 10 1 2 1 17 1 3 2 11 2 4 3 17 2 5 4 23 1 6 4 48 1 7 5 23 2 8 6 8 1 9 6 17 am 10 6 28 1 11 7 11 am 12 7 16 1 13 7 38 1 14 8 9 1 15 8 11 1 16 8 25 1 17 9 12 1 18 9 26 1 19 9 27 1 20 10 13 1 21 10 14 1 22 10 15 1 23 12 18 ar 24 12 19 ar 25 13 29 1 26 13 30 1 27 13 31 1 28 14 32 1 29 14 33 1 30 14 34 1 31 15 35 1 32 15 36 1 33 15 37 1 34 16 20 1 35 16 23 1 36 16 39 1 37 18 21 ar 38 18 40 1 39 19 22 ar 40 19 41 1 41 20 42 1 42 20 43 1 43 20 44 1 44 21 24 ar 45 21 45 1 46 22 24 ar 47 22 46 1 48 24 47 1