@MOLECULE [(4s,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 -1.7456 -1.7989 1.0812 S.3 1 UNL111111111 -0.1233 2 S -0.5150 -3.3611 1.0510 S.3 1 UNL111111111 0.0702 3 O 2.7869 -3.9352 0.5333 O.2 1 UNL111111111 -0.5359 4 O 1.9954 0.3391 2.4667 O.2 1 UNL111111111 -0.5286 5 O -5.9199 -1.9140 -1.0669 O.2 1 UNL111111111 -0.5361 6 O -4.8929 1.5552 1.4567 O.2 1 UNL111111111 -0.5817 7 O -1.0005 1.4940 -0.7516 O.2 1 UNL111111111 -0.5226 8 O -5.9844 5.0439 -0.6304 O.3 1 UNL111111111 -0.5544 9 O 1.8621 -0.3259 -2.4850 O.2 1 UNL111111111 -0.5638 10 O -5.3816 3.1556 -1.6544 O.2 1 UNL111111111 -0.4973 11 N 3.2589 -1.7644 0.8658 N.am 1 UNL111111111 -0.4615 12 N -3.6929 0.2770 0.0072 N.am 1 UNL111111111 -0.5603 13 N 1.3599 1.2622 0.4991 N.am 1 UNL111111111 -0.5802 14 N -2.0028 2.7675 0.8179 N.am 1 UNL111111111 -0.6122 15 N 1.9718 -2.5476 -2.1080 N.am 1 UNL111111111 -0.6136 16 N -6.6573 -0.4223 0.4539 N.am 1 UNL111111111 -0.6699 17 N 6.6218 2.1251 -0.1115 N.pl3 1 UNL111111111 -0.5674 18 N 7.2274 4.3760 -0.3591 N.pl3 1 UNL111111111 -0.6269 19 N 8.9128 2.8359 0.2812 N.pl3 1 UNL111111111 -0.6771 20 C -3.3391 -2.1932 0.1554 C.3 1 UNL111111111 0.0792 21 C -4.2604 -0.9864 0.4784 C.3 1 UNL111111111 -0.0317 22 C 3.1817 -0.3706 0.4571 C.3 1 UNL111111111 -0.0056 23 C 4.4947 0.3957 0.6928 C.3 1 UNL111111111 -0.2796 24 C -3.9710 -3.4582 0.7174 C.3 1 UNL111111111 -0.4791 25 C -3.0416 -2.3355 -1.3277 C.3 1 UNL111111111 -0.4834 26 C 1.4303 -2.4327 -0.7527 C.3 1 UNL111111111 0.0157 27 C 5.5885 -0.0593 -0.2738 C.3 1 UNL111111111 -0.2538 28 C 2.5435 -2.7734 0.2671 C.2 1 UNL111111111 0.5389 29 C -3.2577 2.6914 0.0729 C.3 1 UNL111111111 0.0286 30 C 2.1099 0.3905 1.2621 C.2 1 UNL111111111 0.5452 31 C 0.3101 -3.4661 -0.5730 C.3 1 UNL111111111 -0.3877 32 C -5.6673 -1.1561 -0.1554 C.2 1 UNL111111111 0.5706 33 C -4.0425 1.4632 0.5897 C.2 1 UNL111111111 0.5556 34 C 3.9449 -2.0634 2.1288 C.3 1 UNL111111111 -0.2275 35 C 6.8981 0.7014 0.0253 C.3 1 UNL111111111 -0.0785 36 C -4.1069 3.9539 0.2564 C.3 1 UNL111111111 -0.3743 37 C 0.3521 2.0910 1.1494 C.3 1 UNL111111111 -0.1508 38 C -0.9166 2.0643 0.3162 C.2 1 UNL111111111 0.5699 39 C 2.1179 -1.4338 -2.9146 C.2 1 UNL111111111 0.6303 40 C -5.1866 3.9580 -0.7801 C.2 1 UNL111111111 0.6478 41 C 2.6065 -1.6819 -4.3115 C.3 1 UNL111111111 -0.5220 42 C 7.5498 3.0251 -0.0602 C.cat 1 UNL111111111 0.5081 43 H -4.4102 -0.9292 1.6006 H 1 UNL111111111 0.1847 44 H 2.9546 -0.3278 -0.6487 H 1 UNL111111111 0.1884 45 H 4.8283 0.3095 1.7435 H 1 UNL111111111 0.1582 46 H 4.3146 1.4842 0.5419 H 1 UNL111111111 0.1789 47 H -4.9327 -3.6703 0.2193 H 1 UNL111111111 0.1798 48 H -3.3531 -4.3508 0.5517 H 1 UNL111111111 0.1667 49 H -4.1720 -3.3991 1.7943 H 1 UNL111111111 0.1584 50 H -3.9826 -2.3721 -1.9114 H 1 UNL111111111 0.1987 51 H -2.4559 -1.5097 -1.7498 H 1 UNL111111111 0.1570 52 H -2.5214 -3.2714 -1.5634 H 1 UNL111111111 0.1535 53 H 1.0330 -1.3902 -0.5995 H 1 UNL111111111 0.1914 54 H -2.9306 0.2344 -0.6731 H 1 UNL111111111 0.3511 55 H 5.7560 -1.1491 -0.1906 H 1 UNL111111111 0.1438 56 H 5.2759 0.1381 -1.3185 H 1 UNL111111111 0.1505 57 H -3.0237 2.5563 -1.0299 H 1 UNL111111111 0.2073 58 H 0.7306 -4.4982 -0.6166 H 1 UNL111111111 0.1959 59 H -0.4176 -3.3873 -1.4021 H 1 UNL111111111 0.1750 60 H 5.0381 -2.0004 2.0025 H 1 UNL111111111 0.1396 61 H 3.7055 -3.0891 2.4676 H 1 UNL111111111 0.1708 62 H 3.6157 -1.3603 2.9194 H 1 UNL111111111 0.1665 63 H 7.6877 0.3600 -0.6785 H 1 UNL111111111 0.1142 64 H 7.2447 0.4615 1.0576 H 1 UNL111111111 0.1327 65 H 1.3057 1.1828 -0.5160 H 1 UNL111111111 0.3506 66 H -4.5642 3.9915 1.2754 H 1 UNL111111111 0.2102 67 H -3.4889 4.8752 0.1762 H 1 UNL111111111 0.1941 68 H -2.0350 3.1234 1.7590 H 1 UNL111111111 0.3206 69 H 2.2441 -3.4695 -2.4092 H 1 UNL111111111 0.3210 70 H 0.7368 3.1355 1.2467 H 1 UNL111111111 0.1661 71 H 0.1573 1.7217 2.1914 H 1 UNL111111111 0.1973 72 H -7.5851 -0.4362 0.0817 H 1 UNL111111111 0.3090 73 H -6.4252 0.3204 1.0943 H 1 UNL111111111 0.3333 74 H 3.7001 -1.5752 -4.3613 H 1 UNL111111111 0.1823 75 H 2.1853 -0.9324 -5.0059 H 1 UNL111111111 0.1900 76 H 2.3457 -2.6704 -4.7064 H 1 UNL111111111 0.1667 77 H -6.7281 5.0750 -1.2852 H 1 UNL111111111 0.3598 78 H 7.6116 5.0588 0.2765 H 1 UNL111111111 0.2833 79 H 6.2421 4.5415 -0.5338 H 1 UNL111111111 0.2992 80 H 9.5664 3.5195 -0.0597 H 1 UNL111111111 0.2915 81 H 9.2670 1.8992 0.2009 H 1 UNL111111111 0.2882 @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