@MOLECULE s-[2-carboxy-1-(1h-imidazol-5-yl)ethyl]-l-cysteinyl-n-l-gamma-glutamylglycine 53 53 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2186 2.6552 0.6415 S.3 1 UNL1111111111 0.0116 2 O 0.8538 0.4018 -1.7108 O.2 1 UNL1111111111 -0.5395 3 O 3.5041 -2.2646 -0.6039 O.2 1 UNL1111111111 -0.4682 4 O -0.7762 -2.7069 1.4824 O.3 1 UNL1111111111 -0.5393 5 O -4.2555 2.0174 -2.4253 O.3 1 UNL1111111111 -0.5528 6 O 3.8087 1.7769 1.7301 O.3 1 UNL1111111111 -0.5828 7 OXT -2.4473 -2.8051 0.0105 O.2 1 UNL1111111111 -0.5561 8 O -3.3808 0.1397 -1.6053 O.2 1 UNL1111111111 -0.5280 9 O 3.9999 -0.3720 2.2901 O.2 1 UNL1111111111 -0.4551 10 N 2.7319 -0.1401 -0.5822 N.am 1 UNL1111111111 -0.5469 11 N 2.9722 2.7092 -1.9707 N.3 1 UNL1111111111 -0.6480 12 N -2.8503 -0.2778 1.1723 N.ar 1 UNL1111111111 -0.3567 13 N -0.8871 -4.1855 -1.8486 N.3 1 UNL1111111111 -0.6173 14 N -3.1088 0.4868 3.2671 N.ar 1 UNL1111111111 -0.3749 15 C 2.0709 2.2949 -0.8817 C.3 1 UNL1111111111 -0.0189 16 C -1.5668 1.5443 0.0400 C.3 1 UNL1111111111 -0.1381 17 C 0.7216 3.0255 -0.8855 C.3 1 UNL1111111111 -0.3813 18 C 1.1301 -2.0526 -0.8807 C.3 1 UNL1111111111 -0.3398 19 C 1.0339 -3.5147 -0.4394 C.3 1 UNL1111111111 -0.2609 20 C 1.8250 0.7913 -1.0980 C.2 1 UNL1111111111 0.6095 21 C 2.5319 -1.5588 -0.6945 C.2 1 UNL1111111111 0.6200 22 CA -0.4077 -4.0496 -0.4680 C.3 1 UNL1111111111 0.0103 23 C -2.5896 2.3080 -0.8080 C.3 1 UNL1111111111 -0.3519 24 C -2.2103 0.9648 1.2357 C.ar 1 UNL1111111111 -0.0408 25 C 4.0395 0.2857 -0.0774 C.3 1 UNL1111111111 -0.1499 26 C -2.3820 1.4192 2.5497 C.ar 1 UNL1111111111 -0.0619 27 C -1.3339 -3.1394 0.3343 C.2 1 UNL1111111111 0.5869 28 C -3.4068 1.3438 -1.6115 C.2 1 UNL1111111111 0.6587 29 C 3.9492 0.4577 1.4288 C.2 1 UNL1111111111 0.6150 30 C -3.3990 -0.5237 2.4274 C.ar 1 UNL1111111111 0.0632 31 H 2.6029 2.4800 0.0965 H 1 UNL1111111111 0.1994 32 H -1.0978 0.7344 -0.5896 H 1 UNL1111111111 0.1984 33 H 0.8768 4.1203 -0.9187 H 1 UNL1111111111 0.1662 34 H 0.1361 2.7651 -1.7888 H 1 UNL1111111111 0.1801 35 H 0.4109 -1.4216 -0.3121 H 1 UNL1111111111 0.1844 36 H 0.8382 -1.9334 -1.9513 H 1 UNL1111111111 0.1973 37 H 1.6721 -4.1519 -1.0910 H 1 UNL1111111111 0.1776 38 H 1.4480 -3.6283 0.5866 H 1 UNL1111111111 0.1731 39 HA -0.4269 -5.0715 0.0096 H 1 UNL1111111111 0.1764 40 H -2.1135 3.0431 -1.4946 H 1 UNL1111111111 0.1881 41 H -3.2638 2.9249 -0.1656 H 1 UNL1111111111 0.2025 42 H 4.3924 1.2207 -0.5821 H 1 UNL1111111111 0.2029 43 H 4.8197 -0.4928 -0.3050 H 1 UNL1111111111 0.2073 44 H 2.5445 2.6248 -2.8811 H 1 UNL1111111111 0.2644 45 H 3.3137 3.6491 -1.8474 H 1 UNL1111111111 0.2644 46 H -2.9696 -0.8309 0.3347 H 1 UNL1111111111 0.3583 47 H -2.0427 2.3235 3.0185 H 1 UNL1111111111 0.1842 48 H1 -1.8216 -4.5684 -1.8921 H 1 UNL1111111111 0.2652 49 H2 -0.8826 -3.3020 -2.3379 H 1 UNL1111111111 0.2618 50 H -3.9772 -1.4005 2.6666 H 1 UNL1111111111 0.1943 51 H -1.3307 -2.0387 1.9680 H 1 UNL1111111111 0.3624 52 H -4.8256 1.4251 -2.9800 H 1 UNL1111111111 0.3620 53 H 3.7099 1.9612 2.6968 H 1 UNL1111111111 0.3630 @BOND 1 1 16 1 2 1 17 1 3 2 20 2 4 3 21 2 5 4 27 1 6 4 51 1 7 5 28 1 8 5 52 1 9 6 29 1 10 6 53 1 11 7 27 2 12 8 28 2 13 9 29 2 14 10 20 am 15 10 21 am 16 10 25 1 17 11 15 1 18 11 44 1 19 11 45 1 20 12 24 ar 21 12 30 ar 22 12 46 1 23 13 22 1 24 13 48 1 25 13 49 1 26 14 26 ar 27 14 30 ar 28 15 17 1 29 15 20 1 30 15 31 1 31 16 23 1 32 16 24 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 19 1 37 18 21 1 38 18 35 1 39 18 36 1 40 19 22 1 41 19 37 1 42 19 38 1 43 22 27 1 44 22 39 1 45 23 28 1 46 23 40 1 47 23 41 1 48 24 26 ar 49 25 29 1 50 25 42 1 51 25 43 1 52 26 47 1 53 30 50 1