@MOLECULE (4s)-5-[(4-benzylphenyl)sulfanyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid 73 75 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1869 1.4502 0.3442 C.3 1 UNL1111111111 -0.3795 2 C 0.8467 2.0395 -0.1262 C.3 1 UNL1111111111 0.1191 3 C 0.7410 3.4985 0.3843 C.3 1 UNL1111111111 -0.2964 4 C -0.4677 4.2027 -0.2327 C.3 1 UNL1111111111 -0.3446 5 C -0.4273 5.6603 0.0797 C.2 1 UNL1111111111 0.6491 6 O 0.5102 6.3468 0.3923 O.2 1 UNL1111111111 -0.5190 7 O -1.6691 6.2043 -0.0352 O.3 1 UNL1111111111 -0.5663 8 S 2.3552 -0.2613 -0.3034 S.3 1 UNL1111111111 0.0365 9 C 3.9386 -0.8076 0.2702 C.ar 1 UNL1111111111 -0.0802 10 C 4.2952 -2.1114 -0.0850 C.ar 1 UNL1111111111 -0.1443 11 C 5.5219 -2.6278 0.3199 C.ar 1 UNL1111111111 -0.1549 12 C 6.3980 -1.8487 1.0801 C.ar 1 UNL1111111111 0.0163 13 C 6.0362 -0.5481 1.4302 C.ar 1 UNL1111111111 -0.1553 14 C 4.8089 -0.0262 1.0254 C.ar 1 UNL1111111111 -0.1673 15 C 7.7315 -2.3967 1.4955 C.3 1 UNL1111111111 -0.3039 16 C 8.7476 -2.0562 0.4429 C.ar 1 UNL1111111111 0.0267 17 C 9.4137 -0.8297 0.4853 C.ar 1 UNL1111111111 -0.1752 18 C 10.3416 -0.5072 -0.5020 C.ar 1 UNL1111111111 -0.1321 19 C 10.6078 -1.4071 -1.5328 C.ar 1 UNL1111111111 -0.1622 20 C 9.9423 -2.6309 -1.5757 C.ar 1 UNL1111111111 -0.1324 21 C 9.0129 -2.9566 -0.5904 C.ar 1 UNL1111111111 -0.1754 22 N -0.2703 1.2394 0.3907 N.am 1 UNL1111111111 -0.6300 23 C -1.3946 1.0454 -0.3931 C.2 1 UNL1111111111 0.5975 24 O -1.4757 1.5726 -1.4844 O.2 1 UNL1111111111 -0.5456 25 C -2.4721 0.1714 0.2039 C.3 1 UNL1111111111 -0.3663 26 C -3.7826 0.3972 -0.5580 C.3 1 UNL1111111111 -0.2524 27 C -4.9167 -0.4427 0.0364 C.3 1 UNL1111111111 -0.2734 28 C -6.2072 -0.2346 -0.7673 C.3 1 UNL1111111111 -0.2676 29 C -7.3637 -1.0263 -0.1486 C.3 1 UNL1111111111 -0.2630 30 C -8.6384 -0.8760 -0.9951 C.3 1 UNL1111111111 -0.2928 31 C -9.7573 -1.6357 -0.3516 C.ar 1 UNL1111111111 0.0211 32 C -10.6135 -0.9963 0.5475 C.ar 1 UNL1111111111 -0.1821 33 C -11.6404 -1.7104 1.1603 C.ar 1 UNL1111111111 -0.1340 34 C -11.8164 -3.0641 0.8790 C.ar 1 UNL1111111111 -0.1676 35 C -10.9634 -3.7032 -0.0192 C.ar 1 UNL1111111111 -0.1341 36 C -9.9359 -2.9919 -0.6340 C.ar 1 UNL1111111111 -0.1823 37 H 3.0199 2.0747 -0.0323 H 1 UNL1111111111 0.1731 38 H 2.2574 1.4496 1.4459 H 1 UNL1111111111 0.1603 39 H 0.7950 2.0458 -1.2553 H 1 UNL1111111111 0.1811 40 H 1.6690 4.0528 0.1307 H 1 UNL1111111111 0.1670 41 H 0.6731 3.5186 1.4884 H 1 UNL1111111111 0.1513 42 H -1.4217 3.7464 0.1164 H 1 UNL1111111111 0.1919 43 H -0.5012 4.0524 -1.3393 H 1 UNL1111111111 0.2023 44 H -1.6953 7.1752 0.1441 H 1 UNL1111111111 0.3536 45 H 3.6288 -2.7376 -0.6810 H 1 UNL1111111111 0.1635 46 H 5.8025 -3.6406 0.0355 H 1 UNL1111111111 0.1564 47 H 6.7168 0.0681 2.0154 H 1 UNL1111111111 0.1555 48 H 4.5611 0.9942 1.3114 H 1 UNL1111111111 0.1522 49 H 8.0370 -1.9900 2.4837 H 1 UNL1111111111 0.1619 50 H 7.6770 -3.4950 1.6538 H 1 UNL1111111111 0.1613 51 H 9.2037 -0.1231 1.2846 H 1 UNL1111111111 0.1509 52 H 10.8582 0.4500 -0.4689 H 1 UNL1111111111 0.1483 53 H 11.3320 -1.1536 -2.3034 H 1 UNL1111111111 0.1493 54 H 10.1471 -3.3332 -2.3813 H 1 UNL1111111111 0.1480 55 H 8.4906 -3.9094 -0.6314 H 1 UNL1111111111 0.1510 56 H -0.1709 0.8247 1.2996 H 1 UNL1111111111 0.3131 57 H -2.1645 -0.8931 0.1319 H 1 UNL1111111111 0.1717 58 H -2.6133 0.3797 1.2815 H 1 UNL1111111111 0.1594 59 H -4.0495 1.4725 -0.5429 H 1 UNL1111111111 0.1507 60 H -3.6371 0.1539 -1.6308 H 1 UNL1111111111 0.1591 61 H -4.6419 -1.5140 0.0377 H 1 UNL1111111111 0.1368 62 H -5.0818 -0.1691 1.0952 H 1 UNL1111111111 0.1363 63 H -6.4626 0.8414 -0.8049 H 1 UNL1111111111 0.1395 64 H -6.0514 -0.5458 -1.8177 H 1 UNL1111111111 0.1399 65 H -7.0962 -2.0962 -0.0615 H 1 UNL1111111111 0.1406 66 H -7.5562 -0.6805 0.8848 H 1 UNL1111111111 0.1408 67 H -8.8974 0.1960 -1.1059 H 1 UNL1111111111 0.1501 68 H -8.4557 -1.2388 -2.0266 H 1 UNL1111111111 0.1505 69 H -10.4775 0.0593 0.7709 H 1 UNL1111111111 0.1517 70 H -12.3066 -1.2097 1.8601 H 1 UNL1111111111 0.1474 71 H -12.6180 -3.6204 1.3586 H 1 UNL1111111111 0.1487 72 H -11.1001 -4.7597 -0.2410 H 1 UNL1111111111 0.1473 73 H -9.2707 -3.4930 -1.3333 H 1 UNL1111111111 0.1516 @BOND 1 1 2 1 2 1 8 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 22 1 7 2 39 1 8 3 4 1 9 3 40 1 10 3 41 1 11 4 5 1 12 4 42 1 13 4 43 1 14 5 6 2 15 5 7 1 16 7 44 1 17 8 9 1 18 9 10 ar 19 9 14 ar 20 10 11 ar 21 10 45 1 22 11 12 ar 23 11 46 1 24 12 13 ar 25 12 15 1 26 13 14 ar 27 13 47 1 28 14 48 1 29 15 16 1 30 15 49 1 31 15 50 1 32 16 17 ar 33 16 21 ar 34 17 18 ar 35 17 51 1 36 18 19 ar 37 18 52 1 38 19 20 ar 39 19 53 1 40 20 21 ar 41 20 54 1 42 21 55 1 43 22 23 am 44 22 56 1 45 23 24 2 46 23 25 1 47 25 26 1 48 25 57 1 49 25 58 1 50 26 27 1 51 26 59 1 52 26 60 1 53 27 28 1 54 27 61 1 55 27 62 1 56 28 29 1 57 28 63 1 58 28 64 1 59 29 30 1 60 29 65 1 61 29 66 1 62 30 31 1 63 30 67 1 64 30 68 1 65 31 32 ar 66 31 36 ar 67 32 33 ar 68 32 69 1 69 33 34 ar 70 33 70 1 71 34 35 ar 72 34 71 1 73 35 36 ar 74 35 72 1 75 36 73 1