@MOLECULE [(5s,11s,14s)-11-{3-[(diaminomethylene)amino]propyl}-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid 76 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9698 -2.4233 -2.9049 O.2 1 UNL1111111111 -0.5389 2 O 1.0287 2.3091 -1.8043 O.2 1 UNL1111111111 -0.5209 3 O 1.0616 -1.9670 1.6499 O.2 1 UNL1111111111 -0.5138 4 O -1.8632 0.8556 0.6099 O.2 1 UNL1111111111 -0.5628 5 O -5.9333 -0.4606 0.7605 O.2 1 UNL1111111111 -0.5353 6 O -6.9386 4.0363 -0.8291 O.3 1 UNL1111111111 -0.5605 7 O -4.7112 4.0913 -0.9055 O.2 1 UNL1111111111 -0.4975 8 N 2.8522 -0.3940 -1.9421 N.am 1 UNL1111111111 -0.4809 9 N 1.2320 -2.8299 -0.4261 N.am 1 UNL1111111111 -0.6178 10 N -0.0721 0.3779 -1.3779 N.am 1 UNL1111111111 -0.5697 11 N -3.6109 1.2578 -0.7701 N.am 1 UNL1111111111 -0.5977 12 N 5.5179 2.1916 1.4537 N.pl3 1 UNL1111111111 -0.5653 13 N -3.9641 -0.3503 1.9030 N.am 1 UNL1111111111 -0.5645 14 N 7.8362 1.9465 1.5695 N.pl3 1 UNL1111111111 -0.6277 15 N 6.9128 4.0140 2.2711 N.pl3 1 UNL1111111111 -0.6769 16 C 2.3429 0.4734 -0.8799 C.3 1 UNL1111111111 0.0091 17 C 3.3940 1.5203 -0.4736 C.3 1 UNL1111111111 -0.2851 18 C 2.6486 -2.4695 -0.5261 C.3 1 UNL1111111111 0.0135 19 C 3.1553 1.9885 0.9641 C.3 1 UNL1111111111 -0.2571 20 C 2.8165 -1.7707 -1.8905 C.2 1 UNL1111111111 0.5396 21 C 1.0593 1.1770 -1.3790 C.2 1 UNL1111111111 0.5557 22 C 3.5625 -3.7093 -0.4945 C.3 1 UNL1111111111 -0.2757 23 C 3.0927 0.2327 -3.2483 C.3 1 UNL1111111111 -0.2301 24 C 4.2758 2.9490 1.4159 C.3 1 UNL1111111111 -0.0756 25 C 5.0222 -3.2742 -0.4007 C.3 1 UNL1111111111 -0.4399 26 C -1.3608 0.9451 -1.7447 C.3 1 UNL1111111111 -0.1458 27 C 0.5405 -2.5987 0.7520 C.2 1 UNL1111111111 0.5759 28 C -4.5434 1.4773 0.3413 C.3 1 UNL1111111111 0.0319 29 C -0.8746 -3.0470 0.7913 C.ar 1 UNL1111111111 -0.1407 30 C -2.2717 1.0258 -0.5225 C.2 1 UNL1111111111 0.5750 31 C -3.1027 -2.6116 1.6129 C.ar 1 UNL1111111111 -0.0634 32 C -5.8655 2.0837 -0.1448 C.3 1 UNL1111111111 -0.3848 33 C -4.0480 -1.7321 2.3922 C.3 1 UNL1111111111 -0.0838 34 C -4.8859 0.1049 0.9902 C.2 1 UNL1111111111 0.5435 35 C -1.7470 -2.2837 1.5665 C.ar 1 UNL1111111111 -0.0937 36 C -1.3388 -4.1670 0.1015 C.ar 1 UNL1111111111 -0.1187 37 C -3.5734 -3.7177 0.9071 C.ar 1 UNL1111111111 -0.1149 38 C -2.6899 -4.4980 0.1615 C.ar 1 UNL1111111111 -0.1578 39 C 6.6591 2.7225 1.7509 C.cat 1 UNL1111111111 0.5028 40 C -5.7130 3.4788 -0.6495 C.2 1 UNL1111111111 0.6427 41 H 2.0837 -0.1429 0.0312 H 1 UNL1111111111 0.1797 42 H 4.4129 1.0771 -0.5502 H 1 UNL1111111111 0.1797 43 H 3.3852 2.3830 -1.1679 H 1 UNL1111111111 0.1622 44 H 2.9327 -1.7933 0.3312 H 1 UNL1111111111 0.1942 45 H 2.1769 2.4975 1.0485 H 1 UNL1111111111 0.1439 46 H 3.1252 1.1193 1.6532 H 1 UNL1111111111 0.1589 47 H 3.4062 -4.3275 -1.4025 H 1 UNL1111111111 0.1608 48 H 3.2940 -4.3483 0.3682 H 1 UNL1111111111 0.1491 49 H 3.6200 1.1927 -3.1203 H 1 UNL1111111111 0.1548 50 H 3.7208 -0.4262 -3.8792 H 1 UNL1111111111 0.1686 51 H 2.1484 0.4164 -3.7894 H 1 UNL1111111111 0.1448 52 H 4.3383 3.8089 0.7122 H 1 UNL1111111111 0.1222 53 H 4.0223 3.3628 2.4182 H 1 UNL1111111111 0.1275 54 H 0.8662 -3.4168 -1.1620 H 1 UNL1111111111 0.3218 55 H -0.0770 -0.5126 -0.9037 H 1 UNL1111111111 0.3215 56 H 5.2138 -2.6761 0.4983 H 1 UNL1111111111 0.1509 57 H 5.6928 -4.1405 -0.3715 H 1 UNL1111111111 0.1454 58 H 5.3151 -2.6707 -1.2704 H 1 UNL1111111111 0.1563 59 H -1.2199 1.9786 -2.1685 H 1 UNL1111111111 0.2074 60 H -1.8221 0.3248 -2.5505 H 1 UNL1111111111 0.1656 61 H -4.0618 2.1500 1.1074 H 1 UNL1111111111 0.1833 62 H -3.9511 1.4736 -1.6946 H 1 UNL1111111111 0.3226 63 H -6.3428 1.4357 -0.9217 H 1 UNL1111111111 0.2119 64 H -6.6202 2.0528 0.6824 H 1 UNL1111111111 0.2145 65 H -3.7834 -1.7367 3.4780 H 1 UNL1111111111 0.1609 66 H -5.1041 -2.0926 2.3247 H 1 UNL1111111111 0.1755 67 H -1.3570 -1.4245 2.1251 H 1 UNL1111111111 0.1860 68 H -3.0231 0.0565 1.8928 H 1 UNL1111111111 0.3438 69 H -0.6580 -4.7909 -0.4761 H 1 UNL1111111111 0.1541 70 H -4.6338 -3.9710 0.9294 H 1 UNL1111111111 0.1600 71 H -3.0605 -5.3666 -0.3813 H 1 UNL1111111111 0.1584 72 H 7.6523 1.0041 1.2447 H 1 UNL1111111111 0.2979 73 H 8.4799 1.9555 2.3425 H 1 UNL1111111111 0.2814 74 H 6.1946 4.7008 2.1292 H 1 UNL1111111111 0.2897 75 H 7.8366 4.3880 2.1470 H 1 UNL1111111111 0.2928 76 H -6.9093 4.9649 -1.1700 H 1 UNL1111111111 0.3592 @BOND 1 1 20 2 2 2 21 2 3 3 27 2 4 4 30 2 5 5 34 2 6 6 40 1 7 6 76 1 8 7 40 2 9 8 16 1 10 8 20 am 11 8 23 1 12 9 18 1 13 9 27 am 14 9 54 1 15 10 21 am 16 10 26 1 17 10 55 1 18 11 28 1 19 11 30 am 20 11 62 1 21 12 24 1 22 12 39 2 23 13 33 1 24 13 34 am 25 13 68 1 26 14 39 1 27 14 72 1 28 14 73 1 29 15 39 1 30 15 74 1 31 15 75 1 32 16 17 1 33 16 21 1 34 16 41 1 35 17 19 1 36 17 42 1 37 17 43 1 38 18 20 1 39 18 22 1 40 18 44 1 41 19 24 1 42 19 45 1 43 19 46 1 44 22 25 1 45 22 47 1 46 22 48 1 47 23 49 1 48 23 50 1 49 23 51 1 50 24 52 1 51 24 53 1 52 25 56 1 53 25 57 1 54 25 58 1 55 26 30 1 56 26 59 1 57 26 60 1 58 27 29 1 59 28 32 1 60 28 34 1 61 28 61 1 62 29 35 ar 63 29 36 ar 64 31 33 1 65 31 35 ar 66 31 37 ar 67 32 40 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 35 67 1 73 36 38 ar 74 36 69 1 75 37 38 ar 76 37 70 1 77 38 71 1