@MOLECULE [(6s)-2,2-dimethyl-7-oxo-6-{[(2s)-3-phenyl-2-sulfanylpropanoyl]amino}-1-azepanyl]acetic acid 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.0342 -1.5031 -0.7263 S.3 1 UNL1111111111 -0.1711 2 O 0.7735 0.7441 -1.3125 O.2 1 UNL1111111111 -0.5556 3 O 4.0719 -0.0619 -1.5243 O.3 1 UNL1111111111 -0.5500 4 O -2.4226 -1.6611 0.9138 O.2 1 UNL1111111111 -0.5586 5 O 4.5862 2.0963 -1.3711 O.2 1 UNL1111111111 -0.5113 6 N 2.1164 0.0079 0.3407 N.am 1 UNL1111111111 -0.5085 7 N -1.2671 -0.8510 -0.8540 N.am 1 UNL1111111111 -0.5816 8 C 2.7102 -1.1256 1.1001 C.3 1 UNL1111111111 0.3219 9 C 2.8325 -2.3855 0.1983 C.3 1 UNL1111111111 -0.3317 10 C 1.5672 -3.2152 -0.0271 C.3 1 UNL1111111111 -0.2659 11 C 0.5549 -2.5307 -0.9469 C.3 1 UNL1111111111 -0.2844 12 C 0.0131 -1.2638 -0.2704 C.3 1 UNL1111111111 0.0114 13 C 1.0053 -0.1159 -0.4795 C.2 1 UNL1111111111 0.5593 14 C 1.8693 -1.3590 2.3688 C.3 1 UNL1111111111 -0.4841 15 C 4.1452 -0.7869 1.5731 C.3 1 UNL1111111111 -0.4910 16 C 2.8893 1.2269 0.1210 C.3 1 UNL1111111111 -0.1306 17 C -2.4163 -1.0002 -0.1082 C.2 1 UNL1111111111 0.5840 18 C 3.9183 1.1722 -0.9857 C.2 1 UNL1111111111 0.6191 19 C -3.6544 -0.2942 -0.6314 C.3 1 UNL1111111111 -0.2293 20 C -3.9685 0.8751 0.3119 C.3 1 UNL1111111111 -0.2836 21 C -2.7512 1.7398 0.4784 C.ar 1 UNL1111111111 -0.0095 22 C -1.9526 1.6034 1.6161 C.ar 1 UNL1111111111 -0.1715 23 C -2.3963 2.6551 -0.5131 C.ar 1 UNL1111111111 -0.1747 24 C -0.7998 2.3721 1.7574 C.ar 1 UNL1111111111 -0.1376 25 C -1.2390 3.4181 -0.3722 C.ar 1 UNL1111111111 -0.1152 26 C -0.4398 3.2780 0.7614 C.ar 1 UNL1111111111 -0.1536 27 H 3.2439 -2.0687 -0.7844 H 1 UNL1111111111 0.1723 28 H 3.6038 -3.0507 0.6355 H 1 UNL1111111111 0.1462 29 H 1.8569 -4.1890 -0.4751 H 1 UNL1111111111 0.1420 30 H 1.0926 -3.4765 0.9388 H 1 UNL1111111111 0.1476 31 H -0.2884 -3.2199 -1.1631 H 1 UNL1111111111 0.1655 32 H 1.0042 -2.2938 -1.9299 H 1 UNL1111111111 0.1566 33 H -0.1381 -1.4567 0.8347 H 1 UNL1111111111 0.1925 34 H 1.8519 -0.4638 3.0010 H 1 UNL1111111111 0.1586 35 H 2.2788 -2.1843 2.9602 H 1 UNL1111111111 0.1537 36 H 0.8224 -1.6089 2.1530 H 1 UNL1111111111 0.1616 37 H 4.8236 -0.6103 0.7304 H 1 UNL1111111111 0.1629 38 H 4.5640 -1.6221 2.1477 H 1 UNL1111111111 0.1563 39 H 4.1712 0.0853 2.2339 H 1 UNL1111111111 0.1529 40 H 3.3866 1.5489 1.0678 H 1 UNL1111111111 0.1775 41 H 2.1772 2.0686 -0.1385 H 1 UNL1111111111 0.2096 42 H -1.2072 -0.2027 -1.6355 H 1 UNL1111111111 0.3379 43 H -3.5112 0.0879 -1.6712 H 1 UNL1111111111 0.1795 44 H -4.8186 1.4728 -0.0816 H 1 UNL1111111111 0.1666 45 H -4.3132 0.5021 1.3023 H 1 UNL1111111111 0.1688 46 H 4.6959 -0.0717 -2.2946 H 1 UNL1111111111 0.3538 47 H -4.8116 -2.1735 0.4183 H 1 UNL1111111111 0.1854 48 H -2.2240 0.8838 2.3875 H 1 UNL1111111111 0.1597 49 H -3.0167 2.7702 -1.3985 H 1 UNL1111111111 0.1511 50 H -0.1799 2.2595 2.6442 H 1 UNL1111111111 0.1461 51 H -0.9534 4.1186 -1.1554 H 1 UNL1111111111 0.1517 52 H 0.4627 3.8752 0.8665 H 1 UNL1111111111 0.1472 @BOND 1 1 19 1 2 1 47 1 3 2 13 2 4 3 18 1 5 3 46 1 6 4 17 2 7 5 18 2 8 6 8 1 9 6 13 am 10 6 16 1 11 7 12 1 12 7 17 am 13 7 42 1 14 8 9 1 15 8 14 1 16 8 15 1 17 9 10 1 18 9 27 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 12 1 24 11 31 1 25 11 32 1 26 12 13 1 27 12 33 1 28 14 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 15 39 1 34 16 18 1 35 16 40 1 36 16 41 1 37 17 19 1 38 19 20 1 39 19 43 1 40 20 21 1 41 20 44 1 42 20 45 1 43 21 22 ar 44 21 23 ar 45 22 24 ar 46 22 48 1 47 23 25 ar 48 23 49 1 49 24 26 ar 50 24 50 1 51 25 26 ar 52 25 51 1 53 26 52 1