@MOLECULE n~2~-[(1s)-1-carboxy-3-phenylpropyl]-l-lysyl-l-tryptophan 70 72 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8010 1.6472 -2.2659 C.2 1 UNK1111111111 0.6338 2 N -0.4669 1.5711 0.0899 N.3 1 UNK1111111111 -0.5239 3 O -1.4987 2.3739 -2.9180 O.2 1 UNK1111111111 -0.5059 4 C -1.1370 0.8478 -1.0096 C.3 1 UNK1111111111 -0.0175 5 C -2.6631 0.8266 -0.8268 C.3 1 UNK1111111111 -0.2808 6 N 3.7627 6.5157 1.4602 N.3 1 UNK1111111111 -0.6517 7 O 3.8636 -2.1418 2.9582 O.2 2 TRP2222222222 -0.4950 8 O -0.3394 -0.6513 1.6961 O.2 1 UNK1111111111 -0.5540 9 OXT 2.3708 -3.6112 3.7326 O.3 2 TRP2222222222 -0.5591 10 C -7.1008 0.4346 1.4608 C.ar 1 UNK1111111111 -0.1660 11 C -6.8746 -0.1853 0.2331 C.ar 1 UNK1111111111 -0.1383 12 C -6.0209 0.8069 2.2600 C.ar 1 UNK1111111111 -0.1330 13 CH2 2.0999 -0.6348 -3.8567 C.ar 2 TRP2222222222 -0.1108 14 CZ3 3.1487 -0.8187 -2.9282 C.ar 2 TRP2222222222 -0.1766 15 C -5.5728 -0.4311 -0.1973 C.ar 1 UNK1111111111 -0.1811 16 C -4.7182 0.5637 1.8317 C.ar 1 UNK1111111111 -0.1772 17 CZ2 0.8676 -1.2357 -3.6846 C.ar 2 TRP2222222222 -0.1902 18 CE3 2.9872 -1.6100 -1.8070 C.ar 2 TRP2222222222 -0.1321 19 CD1 -0.0907 -3.3682 -0.8927 C.ar 2 TRP2222222222 -0.0219 20 C 3.0633 5.5537 0.5773 C.3 1 UNK1111111111 -0.1046 21 C 2.7367 4.2817 1.3790 C.3 1 UNK1111111111 -0.2827 22 C 2.0018 3.2707 0.4960 C.3 1 UNK1111111111 -0.2611 23 C -3.0879 -0.2926 0.1318 C.3 1 UNK1111111111 -0.3029 24 C 1.6106 2.0340 1.3131 C.3 1 UNK1111111111 -0.2717 25 CB 1.9537 -3.4838 0.6565 C.3 2 TRP2222222222 -0.2794 26 N 1.8468 -1.0768 1.3166 N.am 2 TRP2222222222 -0.5861 27 C 2.7885 -2.6659 2.8555 C.2 2 TRP2222222222 0.6091 28 C 0.7118 -0.2982 1.2005 C.2 1 UNK1111111111 0.5385 29 C -4.4901 -0.0535 0.5998 C.ar 1 UNK1111111111 0.0249 30 CG 1.2215 -3.0752 -0.5579 C.ar 2 TRP2222222222 -0.1172 31 CE2 0.6979 -2.0314 -2.5433 C.ar 2 TRP2222222222 0.0907 32 CD2 1.7495 -2.2270 -1.5943 C.ar 2 TRP2222222222 -0.0755 33 C 0.8540 1.0246 0.4285 C.3 1 UNK1111111111 -0.0310 34 CA 1.7214 -2.4502 1.7916 C.3 2 TRP2222222222 0.0306 35 O 0.4799 1.3899 -2.6359 O.3 1 UNK1111111111 -0.5667 36 NE1 -0.4233 -2.7299 -2.0914 N.ar 2 TRP2222222222 -0.3824 37 H -1.0667 1.6402 0.9161 H 1 UNK1111111111 0.2909 38 H -0.7528 -0.2014 -1.1373 H 1 UNK1111111111 0.1644 39 H -3.0165 1.8135 -0.4585 H 1 UNK1111111111 0.1710 40 H -3.1674 0.7026 -1.8062 H 1 UNK1111111111 0.1618 41 H 4.6006 6.1241 1.8552 H 1 UNK1111111111 0.2446 42 H 3.9976 7.3654 0.9757 H 1 UNK1111111111 0.2458 43 HXT 3.0120 -3.7928 4.4635 H 2 TRP2222222222 0.3571 44 H -8.1173 0.6272 1.7945 H 1 UNK1111111111 0.1475 45 H -7.7167 -0.4771 -0.3907 H 1 UNK1111111111 0.1450 46 H -6.1956 1.2891 3.2198 H 1 UNK1111111111 0.1483 47 HH2 2.2794 -0.0066 -4.7276 H 2 TRP2222222222 0.1466 48 HZ3 4.1013 -0.3263 -3.1137 H 2 TRP2222222222 0.1519 49 H -5.4003 -0.9137 -1.1559 H 1 UNK1111111111 0.1486 50 H -3.8770 0.8531 2.4588 H 1 UNK1111111111 0.1554 51 HZ2 0.0608 -1.0966 -4.3959 H 2 TRP2222222222 0.1588 52 HE3 3.8030 -1.7655 -1.1056 H 2 TRP2222222222 0.1512 53 HD1 -0.8126 -3.9638 -0.3637 H 2 TRP2222222222 0.1727 54 H 2.1202 6.0367 0.2342 H 1 UNK1111111111 0.1442 55 H 3.6479 5.2979 -0.3310 H 1 UNK1111111111 0.1034 56 H 3.6610 3.8380 1.7900 H 1 UNK1111111111 0.1352 57 H 2.1189 4.5557 2.2578 H 1 UNK1111111111 0.1571 58 H 1.0891 3.7282 0.0593 H 1 UNK1111111111 0.1625 59 H 2.6312 2.9787 -0.3648 H 1 UNK1111111111 0.1358 60 H -2.9965 -1.2806 -0.3586 H 1 UNK1111111111 0.1452 61 H -2.3911 -0.3505 1.0003 H 1 UNK1111111111 0.1848 62 H 2.5135 1.5607 1.7443 H 1 UNK1111111111 0.1466 63 H 0.9817 2.3326 2.1765 H 1 UNK1111111111 0.1552 64 HB1 1.6307 -4.4874 1.0084 H 2 TRP2222222222 0.1689 65 HB2 3.0385 -3.5844 0.4354 H 2 TRP2222222222 0.1627 66 H 2.7082 -0.8379 0.8447 H 2 TRP2222222222 0.3236 67 H 1.4256 0.8483 -0.5259 H 1 UNK1111111111 0.1828 68 HA 0.6925 -2.6052 2.2389 H 2 TRP2222222222 0.2125 69 H 0.7811 1.8974 -3.4259 H 1 UNK1111111111 0.3500 70 HE1 -1.2822 -2.8228 -2.5813 H 2 TRP2222222222 0.3167 @BOND 1 1 4 1 2 1 35 1 3 2 4 1 4 2 37 1 5 3 1 2 6 4 5 1 7 4 38 1 8 5 23 1 9 5 39 1 10 5 40 1 11 6 41 1 12 6 42 1 13 7 27 2 14 9 43 1 15 10 44 1 16 11 10 ar 17 11 45 1 18 12 10 ar 19 12 46 1 20 13 14 ar 21 13 47 1 22 14 48 1 23 15 11 ar 24 15 49 1 25 16 12 ar 26 16 50 1 27 17 13 ar 28 17 51 1 29 18 14 ar 30 18 52 1 31 19 36 ar 32 19 30 ar 33 19 53 1 34 20 6 1 35 20 21 1 36 20 54 1 37 20 55 1 38 21 22 1 39 21 56 1 40 21 57 1 41 22 24 1 42 22 58 1 43 22 59 1 44 23 29 1 45 23 60 1 46 23 61 1 47 24 33 1 48 24 62 1 49 24 63 1 50 25 30 1 51 25 34 1 52 25 64 1 53 25 65 1 54 26 28 am 55 26 66 1 56 27 9 1 57 27 34 1 58 28 8 2 59 28 33 1 60 29 15 ar 61 29 16 ar 62 30 32 ar 63 31 17 ar 64 31 32 ar 65 32 18 ar 66 33 2 1 67 33 67 1 68 34 26 1 69 34 68 1 70 35 69 1 71 36 31 ar 72 36 70 1