@MOLECULE [(4r,7s,13s,16r)-16-acetamido-4-carbamoyl-13-{3-[(diaminomethylene)amino]propyl}-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]acetic acid 81 81 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.3605 -3.1374 -0.1115 S.3 1 UNL111111111 -0.0132 2 S -0.4723 -3.5079 0.3934 S.3 1 UNL111111111 0.0313 3 O 2.1330 -0.2298 2.6856 O.2 1 UNL111111111 -0.5775 4 O 1.9267 3.4980 -0.1412 O.2 1 UNL111111111 -0.5393 5 O -5.0604 -3.3664 -1.2028 O.2 1 UNL111111111 -0.5097 6 O -5.0163 1.0796 -1.8592 O.2 1 UNL111111111 -0.5879 7 O -1.7214 0.9241 1.1623 O.2 1 UNL111111111 -0.5562 8 O -6.4652 4.6803 1.0159 O.3 1 UNL111111111 -0.5563 9 O 3.7554 -3.8665 0.8256 O.2 1 UNL111111111 -0.5369 10 O -4.7762 3.8373 2.2141 O.2 1 UNL111111111 -0.4978 11 N 2.5630 0.2600 0.5424 N.am 1 UNL111111111 -0.4767 12 N -3.6470 -0.2968 -0.6940 N.am 1 UNL111111111 -0.5535 13 N 0.6686 2.3054 1.3071 N.am 1 UNL111111111 -0.5754 14 N -2.7855 2.6013 0.0726 N.am 1 UNL111111111 -0.6024 15 N 2.2371 -2.9271 2.2124 N.am 1 UNL111111111 -0.6014 16 N -6.2190 -1.4890 -1.6349 N.am 1 UNL111111111 -0.6834 17 N 6.6355 1.5042 -1.5273 N.pl3 1 UNL111111111 -0.5666 18 N 7.3792 1.6416 -3.7402 N.pl3 1 UNL111111111 -0.6284 19 N 8.9749 1.9580 -2.0109 N.pl3 1 UNL111111111 -0.6745 20 C -2.4685 -2.2315 -1.7443 C.3 1 UNL111111111 0.0320 21 C -3.7519 -1.3596 -1.6992 C.3 1 UNL111111111 -0.0333 22 C 2.9995 1.6028 0.9500 C.3 1 UNL111111111 0.0119 23 C 4.2747 2.0601 0.2339 C.3 1 UNL111111111 -0.2825 24 C -1.2623 -1.3289 -1.9984 C.3 1 UNL111111111 -0.4708 25 C -2.5802 -3.2526 -2.8708 C.3 1 UNL111111111 -0.4732 26 C 1.7326 -2.0441 1.1677 C.3 1 UNL111111111 0.0406 27 C 5.4513 1.1368 0.5570 C.3 1 UNL111111111 -0.2527 28 C 2.1711 -0.6095 1.5265 C.2 1 UNL111111111 0.5275 29 C -4.1003 1.9714 0.1842 C.3 1 UNL111111111 0.0414 30 C 1.8436 2.5694 0.6345 C.2 1 UNL111111111 0.5459 31 C 0.2010 -1.9903 1.1646 C.3 1 UNL111111111 -0.3959 32 C -5.0448 -2.1830 -1.4587 C.2 1 UNL111111111 0.5596 33 C -4.2766 0.8955 -0.9059 C.2 1 UNL111111111 0.5492 34 C 2.4864 -0.0362 -0.8879 C.3 1 UNL111111111 -0.2275 35 C 6.7492 1.6693 -0.0859 C.3 1 UNL111111111 -0.0793 36 C -5.2231 2.9989 -0.0187 C.3 1 UNL111111111 -0.3845 37 C -0.5393 3.0319 0.9535 C.3 1 UNL111111111 -0.1517 38 C -1.6997 2.0647 0.7428 C.2 1 UNL111111111 0.5825 39 C 3.3102 -3.7693 1.9497 C.2 1 UNL111111111 0.6188 40 C -5.4121 3.8454 1.1944 C.2 1 UNL111111111 0.6407 41 C 3.8159 -4.5604 3.1228 C.3 1 UNL111111111 -0.5271 42 C 7.6228 1.7092 -2.3380 C.cat 1 UNL111111111 0.5073 43 H -3.8696 -0.8849 -2.7226 H 1 UNL111111111 0.1833 44 H 3.1866 1.6031 2.0681 H 1 UNL111111111 0.1941 45 H 4.4960 3.1059 0.5226 H 1 UNL111111111 0.1572 46 H 4.1324 2.1096 -0.8670 H 1 UNL111111111 0.1777 47 H -1.0897 -0.5886 -1.2062 H 1 UNL111111111 0.1541 48 H -1.3964 -0.7537 -2.9267 H 1 UNL111111111 0.1568 49 H -0.3380 -1.9067 -2.1370 H 1 UNL111111111 0.1680 50 H -2.7230 -2.7725 -3.8454 H 1 UNL111111111 0.1475 51 H -3.4251 -3.9497 -2.7334 H 1 UNL111111111 0.1871 52 H -1.6774 -3.8747 -2.9539 H 1 UNL111111111 0.1655 53 H 2.1538 -2.3679 0.1720 H 1 UNL111111111 0.2014 54 H -2.9760 -0.4056 0.0690 H 1 UNL111111111 0.3572 55 H 5.5869 1.0382 1.6491 H 1 UNL111111111 0.1372 56 H 5.2475 0.1148 0.1767 H 1 UNL111111111 0.1617 57 H -4.1925 1.4853 1.2019 H 1 UNL111111111 0.1962 58 H -0.1551 -1.0877 0.6283 H 1 UNL111111111 0.1756 59 H -0.1928 -1.8816 2.1968 H 1 UNL111111111 0.1869 60 H 2.4181 0.8991 -1.4790 H 1 UNL111111111 0.1674 61 H 1.5935 -0.6372 -1.1289 H 1 UNL111111111 0.1412 62 H 3.3922 -0.5770 -1.2265 H 1 UNL111111111 0.1658 63 H 7.6152 1.1018 0.3268 H 1 UNL111111111 0.1262 64 H 6.8905 2.7408 0.1819 H 1 UNL111111111 0.1268 65 H 0.5732 1.5151 1.9394 H 1 UNL111111111 0.3451 66 H -5.0505 3.6254 -0.9255 H 1 UNL111111111 0.2059 67 H -6.1814 2.4785 -0.2785 H 1 UNL111111111 0.2193 68 H -2.7599 3.5315 -0.3141 H 1 UNL111111111 0.3197 69 H 1.9308 -2.7256 3.1547 H 1 UNL111111111 0.3262 70 H -0.3530 3.6726 0.0504 H 1 UNL111111111 0.1943 71 H -0.8183 3.7289 1.7876 H 1 UNL111111111 0.1790 72 H -6.2198 -0.5072 -1.8444 H 1 UNL111111111 0.3308 73 H -7.0990 -1.9416 -1.4960 H 1 UNL111111111 0.3121 74 H 3.0640 -5.2822 3.4729 H 1 UNL111111111 0.1795 75 H 4.1036 -3.9264 3.9714 H 1 UNL111111111 0.1741 76 H 4.7074 -5.1384 2.8282 H 1 UNL111111111 0.1869 77 H -6.6640 5.2492 1.8002 H 1 UNL111111111 0.3601 78 H 7.9898 1.0153 -4.2419 H 1 UNL111111111 0.2800 79 H 6.4072 1.4680 -3.9717 H 1 UNL111111111 0.2955 80 H 9.1486 2.4140 -1.1357 H 1 UNL111111111 0.2899 81 H 9.5849 2.2772 -2.7417 H 1 UNL111111111 0.2937 @BOND 1 1 2 1 2 1 20 1 3 2 31 1 4 3 28 2 5 4 30 2 6 5 32 2 7 6 33 2 8 7 38 2 9 8 40 1 10 8 77 1 11 9 39 2 12 10 40 2 13 11 22 1 14 11 28 am 15 11 34 1 16 12 21 1 17 12 33 am 18 12 54 1 19 13 30 am 20 13 37 1 21 13 65 1 22 14 29 1 23 14 38 am 24 14 68 1 25 15 26 1 26 15 39 am 27 15 69 1 28 16 32 am 29 16 72 1 30 16 73 1 31 17 35 1 32 17 42 2 33 18 42 1 34 18 78 1 35 18 79 1 36 19 42 1 37 19 80 1 38 19 81 1 39 20 21 1 40 20 24 1 41 20 25 1 42 21 32 1 43 21 43 1 44 22 23 1 45 22 30 1 46 22 44 1 47 23 27 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 28 1 57 26 31 1 58 26 53 1 59 27 35 1 60 27 55 1 61 27 56 1 62 29 33 1 63 29 36 1 64 29 57 1 65 31 58 1 66 31 59 1 67 34 60 1 68 34 61 1 69 34 62 1 70 35 63 1 71 35 64 1 72 36 40 1 73 36 66 1 74 36 67 1 75 37 38 1 76 37 70 1 77 37 71 1 78 39 41 1 79 41 74 1 80 41 75 1 81 41 76 1