@MOLECULE n-{(3s,16s)-3-benzyl-16-[(2s)-2-butanyl]-5,8,15-trioxo-1-thia-4,7,14-triazacyclohexadecan-9-yl}-l-tyrosinamide 88 90 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.2093 -1.6365 -0.8327 S.3 1 UNL111111111 0.0077 2 O 0.9733 -2.5769 -0.5519 O.2 1 UNL111111111 -0.5012 3 O 0.1983 2.0269 -1.5221 O.2 1 UNL111111111 -0.5140 4 O -2.5772 2.1499 1.7141 O.2 1 UNL111111111 -0.5469 5 O 4.3512 3.6067 0.0803 O.2 1 UNL111111111 -0.5632 6 O 4.9967 -2.7500 2.0521 O.3 1 UNL111111111 -0.4788 7 N 0.1605 -2.5226 1.5620 N.am 1 UNL111111111 -0.6111 8 N -3.2908 1.2268 -0.2295 N.am 1 UNL111111111 -0.5959 9 N 2.8026 2.2075 -0.7807 N.am 1 UNL111111111 -0.5792 10 N -0.5395 3.3821 0.1425 N.am 1 UNL111111111 -0.5723 11 N 5.4683 3.4370 -2.6367 N.3 1 UNL111111111 -0.6298 12 C -1.2651 -4.2333 -1.3392 C.3 1 UNL111111111 -0.0584 13 C -1.3595 -3.1587 -0.2370 C.3 1 UNL111111111 -0.2809 14 C -3.9558 0.1157 0.4594 C.3 1 UNL111111111 0.1254 15 C -0.4584 -5.4305 -0.7820 C.3 1 UNL111111111 -0.2729 16 C 1.7779 1.7307 1.4371 C.3 1 UNL111111111 -0.3033 17 C 1.5369 0.2577 1.1024 C.3 1 UNL111111111 -0.2678 18 C -2.9610 -1.0293 0.7311 C.3 1 UNL111111111 -0.3803 19 C 1.8040 2.6391 0.1936 C.3 1 UNL111111111 0.0003 20 C 1.4366 -0.5516 2.3994 C.3 1 UNL111111111 -0.3008 21 C 0.0264 -2.7029 0.1928 C.2 1 UNL111111111 0.5738 22 C -2.6613 -4.6940 -1.7672 C.3 1 UNL111111111 -0.4545 23 C 1.4390 -2.0604 2.1120 C.3 1 UNL111111111 -0.0657 24 C -5.1829 -0.3455 -0.3604 C.3 1 UNL111111111 -0.3224 25 C -0.2311 -6.5195 -1.8282 C.3 1 UNL111111111 -0.4312 26 C 0.4301 2.6169 -0.4898 C.2 1 UNL111111111 0.5525 27 C -6.3280 0.5946 -0.1305 C.ar 1 UNL111111111 0.0130 28 C -1.9208 3.2746 -0.3107 C.3 1 UNL111111111 -0.1483 29 C -2.6117 2.1719 0.4998 C.2 1 UNL111111111 0.5569 30 C 5.0571 2.2879 -1.8153 C.3 1 UNL111111111 -0.0017 31 C 4.0637 2.7481 -0.7329 C.2 1 UNL111111111 0.5289 32 C 6.3001 1.6962 -1.1175 C.3 1 UNL111111111 -0.2879 33 C -7.2326 0.3427 0.9032 C.ar 1 UNL111111111 -0.1792 34 C -6.4902 1.7272 -0.9309 C.ar 1 UNL111111111 -0.1660 35 C 5.9221 0.5286 -0.2659 C.ar 1 UNL111111111 -0.0782 36 C -8.2951 1.2141 1.1303 C.ar 1 UNL111111111 -0.1326 37 C -7.5518 2.5992 -0.6976 C.ar 1 UNL111111111 -0.1377 38 C -8.4579 2.3437 0.3301 C.ar 1 UNL111111111 -0.1615 39 C 5.6543 0.7169 1.0913 C.ar 1 UNL111111111 -0.0864 40 C 5.8431 -0.7511 -0.8261 C.ar 1 UNL111111111 -0.0974 41 C 5.3372 -0.3682 1.9029 C.ar 1 UNL111111111 -0.3046 42 C 5.5216 -1.8481 -0.0381 C.ar 1 UNL111111111 -0.2316 43 C 5.2854 -1.6367 1.3240 C.ar 1 UNL111111111 0.2824 44 H -0.7140 -3.8152 -2.2197 H 1 UNL111111111 0.1637 45 H -1.9280 -3.5923 0.6176 H 1 UNL111111111 0.1638 46 H -4.3154 0.4957 1.4645 H 1 UNL111111111 0.1747 47 H -0.9717 -5.8561 0.0984 H 1 UNL111111111 0.1314 48 H 0.5279 -5.0701 -0.4215 H 1 UNL111111111 0.1555 49 H 1.0094 2.0903 2.1478 H 1 UNL111111111 0.1474 50 H 2.7505 1.8373 1.9649 H 1 UNL111111111 0.1645 51 H 0.6237 0.1263 0.4900 H 1 UNL111111111 0.1567 52 H 2.3560 -0.1379 0.4672 H 1 UNL111111111 0.1604 53 H -2.1584 -0.6537 1.3975 H 1 UNL111111111 0.1707 54 H -3.4717 -1.8492 1.2634 H 1 UNL111111111 0.1571 55 H 2.0538 3.6949 0.5134 H 1 UNL111111111 0.1863 56 H 0.5273 -0.2626 2.9583 H 1 UNL111111111 0.1410 57 H 2.2899 -0.3093 3.0618 H 1 UNL111111111 0.1415 58 H 1.6353 -2.6309 3.0468 H 1 UNL111111111 0.1305 59 H 2.2632 -2.3172 1.3998 H 1 UNL111111111 0.1796 60 H -3.2467 -5.0581 -0.9177 H 1 UNL111111111 0.1401 61 H -2.5989 -5.5156 -2.4919 H 1 UNL111111111 0.1484 62 H -3.2332 -3.8967 -2.2539 H 1 UNL111111111 0.1547 63 H -4.9430 -0.4204 -1.4411 H 1 UNL111111111 0.1672 64 H -5.4625 -1.3788 -0.0677 H 1 UNL111111111 0.1637 65 H -0.6422 -2.4283 2.1589 H 1 UNL111111111 0.2994 66 H -3.2210 1.1806 -1.2354 H 1 UNL111111111 0.3231 67 H 0.4712 -7.2781 -1.4579 H 1 UNL111111111 0.1415 68 H 0.1906 -6.1080 -2.7529 H 1 UNL111111111 0.1476 69 H -1.1609 -7.0387 -2.0860 H 1 UNL111111111 0.1385 70 H 2.5342 1.4435 -1.3907 H 1 UNL111111111 0.3389 71 H -1.9491 3.0840 -1.4110 H 1 UNL111111111 0.1829 72 H -2.4544 4.2388 -0.1323 H 1 UNL111111111 0.1708 73 H -0.4145 3.7160 1.0883 H 1 UNL111111111 0.3204 74 H 4.6031 1.5188 -2.4933 H 1 UNL111111111 0.1626 75 H 7.0445 1.4124 -1.8896 H 1 UNL111111111 0.1692 76 H 6.7998 2.4855 -0.5155 H 1 UNL111111111 0.1649 77 H -7.1090 -0.5339 1.5346 H 1 UNL111111111 0.1507 78 H -5.7877 1.9325 -1.7350 H 1 UNL111111111 0.1509 79 H 4.6822 3.8661 -3.1002 H 1 UNL111111111 0.2558 80 H 5.9447 4.1404 -2.0872 H 1 UNL111111111 0.2631 81 H -8.9994 1.0133 1.9350 H 1 UNL111111111 0.1485 82 H -7.6750 3.4825 -1.3204 H 1 UNL111111111 0.1475 83 H -9.2881 3.0232 0.5081 H 1 UNL111111111 0.1495 84 H 5.6878 1.7229 1.5158 H 1 UNL111111111 0.1654 85 H 6.0357 -0.8880 -1.8900 H 1 UNL111111111 0.1558 86 H 5.1374 -0.2273 2.9578 H 1 UNL111111111 0.1565 87 H 5.4529 -2.8504 -0.4535 H 1 UNL111111111 0.1766 88 H 4.9214 -2.5538 3.0159 H 1 UNL111111111 0.3238 @BOND 1 1 13 1 2 1 18 1 3 2 21 2 4 3 26 2 5 4 29 2 6 5 31 2 7 6 43 1 8 6 88 1 9 7 21 am 10 7 23 1 11 7 65 1 12 8 14 1 13 8 29 am 14 8 66 1 15 9 19 1 16 9 31 am 17 9 70 1 18 10 26 am 19 10 28 1 20 10 73 1 21 11 30 1 22 11 79 1 23 11 80 1 24 12 13 1 25 12 15 1 26 12 22 1 27 12 44 1 28 13 21 1 29 13 45 1 30 14 18 1 31 14 24 1 32 14 46 1 33 15 25 1 34 15 47 1 35 15 48 1 36 16 17 1 37 16 19 1 38 16 49 1 39 16 50 1 40 17 20 1 41 17 51 1 42 17 52 1 43 18 53 1 44 18 54 1 45 19 26 1 46 19 55 1 47 20 23 1 48 20 56 1 49 20 57 1 50 22 60 1 51 22 61 1 52 22 62 1 53 23 58 1 54 23 59 1 55 24 27 1 56 24 63 1 57 24 64 1 58 25 67 1 59 25 68 1 60 25 69 1 61 27 33 ar 62 27 34 ar 63 28 29 1 64 28 71 1 65 28 72 1 66 30 31 1 67 30 32 1 68 30 74 1 69 32 35 1 70 32 75 1 71 32 76 1 72 33 36 ar 73 33 77 1 74 34 37 ar 75 34 78 1 76 35 39 ar 77 35 40 ar 78 36 38 ar 79 36 81 1 80 37 38 ar 81 37 82 1 82 38 83 1 83 39 41 ar 84 39 84 1 85 40 42 ar 86 40 85 1 87 41 43 ar 88 41 86 1 89 42 43 ar 90 42 87 1