@MOLECULE (2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-5,8-diisobutyl-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxylic acid 94 94 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5833 2.1199 -0.9044 N.am 1 UNL111111111 -0.5818 2 C 2.1813 2.3374 -1.2549 C.3 1 UNL111111111 0.0320 3 C 1.3274 2.0817 0.0178 C.2 1 UNL111111111 0.5443 4 O 1.7988 1.5777 1.0178 O.2 1 UNL111111111 -0.5574 5 C 1.7154 1.4184 -2.3940 C.3 1 UNL111111111 -0.3675 6 C 0.5784 2.0053 -3.1558 C.2 1 UNL111111111 0.6689 7 O -0.0935 2.9729 -2.8843 O.2 1 UNL111111111 -0.5651 8 O 0.3525 1.3101 -4.2936 O.3 1 UNL111111111 -0.5398 9 N 0.0321 2.5295 -0.0422 N.am 1 UNL111111111 -0.5676 10 C -0.9310 2.1367 0.9832 C.3 1 UNL111111111 0.0100 11 C -1.8508 1.0697 0.3486 C.2 1 UNL111111111 0.5630 12 O -1.6297 0.6568 -0.7772 O.2 1 UNL111111111 -0.5820 13 C -1.7359 3.3654 1.4392 C.3 1 UNL111111111 -0.3128 14 C -0.8666 4.3142 2.2891 C.3 1 UNL111111111 -0.0459 15 C -1.5817 5.6617 2.4393 C.3 1 UNL111111111 -0.4596 16 C -0.5841 3.7104 3.6683 C.3 1 UNL111111111 -0.4581 17 N -2.9124 0.6313 1.0992 N.am 1 UNL111111111 -0.5833 18 C -3.9386 -0.2886 0.5983 C.3 1 UNL111111111 0.0253 19 C -3.4047 -1.7426 0.5897 C.2 1 UNL111111111 0.5526 20 O -3.9665 -2.5969 1.2443 O.2 1 UNL111111111 -0.5421 21 C -4.4931 0.0552 -0.7925 C.3 1 UNL111111111 -0.3254 22 C -5.5690 1.1562 -0.7572 C.3 1 UNL111111111 -0.0473 23 C -4.9510 2.5389 -0.5228 C.3 1 UNL111111111 -0.4538 24 C -6.3296 1.1526 -2.0907 C.3 1 UNL111111111 -0.4582 25 H 3.9861 2.8402 -0.2990 H 1 UNL111111111 0.3305 26 H 2.0706 3.4160 -1.5634 H 1 UNL111111111 0.1728 27 H 2.5705 1.1899 -3.0812 H 1 UNL111111111 0.2231 28 H 1.4408 0.4003 -2.0114 H 1 UNL111111111 0.2294 29 H -0.3565 2.8721 -0.9215 H 1 UNL111111111 0.3458 30 H -0.3866 1.6723 1.8585 H 1 UNL111111111 0.2021 31 H -2.1249 3.9093 0.5545 H 1 UNL111111111 0.1555 32 H -2.6271 3.0654 2.0180 H 1 UNL111111111 0.1446 33 H 0.1054 4.4805 1.7610 H 1 UNL111111111 0.1453 34 H -0.9848 6.3607 3.0355 H 1 UNL111111111 0.1435 35 H -1.7581 6.1339 1.4668 H 1 UNL111111111 0.1446 36 H -2.5498 5.5537 2.9391 H 1 UNL111111111 0.1438 37 H -1.5062 3.4849 4.2124 H 1 UNL111111111 0.1415 38 H 0.0013 2.7855 3.5943 H 1 UNL111111111 0.1539 39 H -0.0017 4.4018 4.2878 H 1 UNL111111111 0.1443 40 H -3.0097 0.9069 2.0668 H 1 UNL111111111 0.3194 41 H -4.7879 -0.2715 1.3443 H 1 UNL111111111 0.1720 42 H -3.6791 0.3476 -1.4873 H 1 UNL111111111 0.1834 43 H -4.9286 -0.8646 -1.2373 H 1 UNL111111111 0.1580 44 H -6.2922 0.9382 0.0654 H 1 UNL111111111 0.1288 45 H -5.7081 3.3276 -0.5852 H 1 UNL111111111 0.1405 46 H -4.4829 2.6089 0.4635 H 1 UNL111111111 0.1395 47 H -4.1819 2.7643 -1.2714 H 1 UNL111111111 0.1499 48 H -6.8140 0.1882 -2.2767 H 1 UNL111111111 0.1440 49 H -7.1117 1.9187 -2.1029 H 1 UNL111111111 0.1424 50 H -5.6591 1.3562 -2.9331 H 1 UNL111111111 0.1478 51 N 5.1021 1.6869 1.3170 N.3 1 UNL111111111 -0.6823 52 C 5.2135 0.6295 0.2855 C.3 1 UNL111111111 0.1462 53 C 6.5277 0.8090 -0.4815 C.3 1 UNL111111111 -0.4645 54 C 5.1163 -0.7999 0.8646 C.3 1 UNL111111111 -0.3275 55 C 3.8760 -0.9970 1.7461 C.3 1 UNL111111111 -0.2761 56 C 3.3901 -2.4534 1.7153 C.3 1 UNL111111111 -0.2763 57 C 4.0475 0.8158 -0.7152 C.2 1 UNL111111111 0.5833 58 O 3.5848 -0.1126 -1.3408 O.2 1 UNL111111111 -0.5419 59 C 2.8393 -2.8232 0.3763 C.2 1 UNL111111111 -0.1424 60 N -2.3205 -2.0117 -0.2091 N.am 1 UNL111111111 -0.6070 61 C -1.6680 -3.3306 -0.1749 C.3 1 UNL111111111 0.2259 62 C -2.6145 -4.3980 -0.7236 C.3 1 UNL111111111 -0.4668 63 C -0.3444 -3.2345 -0.9703 C.3 1 UNL111111111 -0.3116 64 C 0.3565 -4.5901 -1.1185 C.3 1 UNL111111111 -0.2558 65 C 1.8779 -4.4131 -1.2665 C.3 1 UNL111111111 -0.2736 66 C -1.2954 -3.6171 1.2909 C.2 1 UNL111111111 0.6110 67 O -0.9726 -2.8247 2.1340 O.2 1 UNL111111111 -0.5040 68 C 2.4805 -4.0701 0.0592 C.2 1 UNL111111111 -0.1944 69 H 4.1966 1.6529 1.7769 H 1 UNL111111111 0.2764 70 H 7.3975 0.6351 0.1610 H 1 UNL111111111 0.1536 71 H 6.5915 0.1128 -1.3271 H 1 UNL111111111 0.1614 72 H 6.6174 1.8290 -0.8789 H 1 UNL111111111 0.1636 73 H 5.0932 -1.5230 0.0194 H 1 UNL111111111 0.1772 74 H 6.0308 -1.0404 1.4333 H 1 UNL111111111 0.1407 75 H 4.0912 -0.6958 2.7865 H 1 UNL111111111 0.1292 76 H 3.0440 -0.3395 1.4091 H 1 UNL111111111 0.1701 77 H 4.2114 -3.1368 2.0067 H 1 UNL111111111 0.1434 78 H 2.5987 -2.5895 2.4862 H 1 UNL111111111 0.1588 79 H 2.7377 -1.9975 -0.3328 H 1 UNL111111111 0.1698 80 H -1.8283 -1.2497 -0.6756 H 1 UNL111111111 0.3514 81 H -2.1654 -5.3982 -0.6848 H 1 UNL111111111 0.1666 82 H -3.5429 -4.4484 -0.1309 H 1 UNL111111111 0.1840 83 H -2.8948 -4.1850 -1.7604 H 1 UNL111111111 0.1551 84 H -0.5423 -2.8056 -1.9723 H 1 UNL111111111 0.1569 85 H 0.3362 -2.5126 -0.4640 H 1 UNL111111111 0.1738 86 H 0.1496 -5.2408 -0.2440 H 1 UNL111111111 0.1580 87 H -0.0461 -5.1304 -1.9946 H 1 UNL111111111 0.1339 88 H 2.3273 -5.3461 -1.6599 H 1 UNL111111111 0.1364 89 H 2.1012 -3.6381 -2.0268 H 1 UNL111111111 0.1487 90 H 2.5786 -4.9001 0.7517 H 1 UNL111111111 0.1385 91 H -0.4241 1.6427 -4.8119 H 1 UNL111111111 0.3583 92 H 5.8322 1.6196 2.0056 H 1 UNL111111111 0.2624 93 O -1.3118 -4.9479 1.5543 O.3 1 UNL111111111 -0.5562 94 H -1.0991 -5.1605 2.4962 H 1 UNL111111111 0.3510 @BOND 1 1 57 am 2 1 2 1 3 2 26 1 4 2 3 1 5 3 9 am 6 3 4 2 7 5 2 1 8 5 28 1 9 6 5 1 10 6 8 1 11 7 6 2 12 8 91 1 13 9 10 1 14 10 30 1 15 10 11 1 16 11 12 2 17 13 10 1 18 13 32 1 19 14 13 1 20 14 33 1 21 14 15 1 22 15 36 1 23 16 14 1 24 17 11 am 25 17 18 1 26 18 19 1 27 18 41 1 28 19 20 2 29 21 18 1 30 21 43 1 31 22 21 1 32 22 44 1 33 23 22 1 34 23 45 1 35 24 22 1 36 24 48 1 37 25 1 1 38 27 5 1 39 29 9 1 40 31 13 1 41 34 15 1 42 35 15 1 43 37 16 1 44 38 16 1 45 39 16 1 46 40 17 1 47 42 21 1 48 46 23 1 49 47 23 1 50 49 24 1 51 50 24 1 52 51 52 1 53 51 92 1 54 52 53 1 55 52 57 1 56 53 70 1 57 53 71 1 58 54 52 1 59 54 55 1 60 55 56 1 61 55 75 1 62 56 59 1 63 57 58 2 64 59 68 2 65 59 79 1 66 60 19 am 67 60 61 1 68 61 62 1 69 61 66 1 70 62 83 1 71 62 81 1 72 63 61 1 73 63 84 1 74 64 63 1 75 64 86 1 76 65 64 1 77 65 88 1 78 66 67 2 79 66 93 1 80 68 65 1 81 69 51 1 82 72 53 1 83 73 54 1 84 74 54 1 85 76 55 1 86 77 56 1 87 78 56 1 88 80 60 1 89 82 62 1 90 85 63 1 91 87 64 1 92 89 65 1 93 90 68 1 94 93 94 1