@MOLECULE actinorhodin 72 77 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.2134 1.9680 -0.0641 O.3 1 UNL1111111111 -0.4198 2 O 7.2430 1.9177 -0.0933 O.3 1 UNL1111111111 -0.4188 3 O -3.2636 1.7234 -1.1922 O.3 1 UNL1111111111 -0.4583 4 O 3.2558 1.8333 0.8985 O.3 1 UNL1111111111 -0.4576 5 O -5.4856 -2.1325 1.9400 O.3 1 UNL1111111111 -0.4616 6 O 5.5301 -2.3427 -1.7427 O.3 1 UNL1111111111 -0.4625 7 O -0.9981 0.4056 -1.1124 O.2 1 UNL1111111111 -0.4695 8 O 0.9619 0.5559 0.8368 O.2 1 UNL1111111111 -0.4697 9 O -3.1372 -3.3024 2.0707 O.2 1 UNL1111111111 -0.4827 10 O 3.1714 -3.4885 -1.8485 O.2 1 UNL1111111111 -0.4835 11 O -11.2889 2.0075 -0.0353 O.3 1 UNL1111111111 -0.5617 12 O 11.3664 1.8697 0.1115 O.3 1 UNL1111111111 -0.5648 13 O -10.4032 0.4652 -1.3757 O.2 1 UNL1111111111 -0.5108 14 O 10.1316 0.9735 1.7357 O.2 1 UNL1111111111 -0.5087 15 C -7.8941 0.7288 0.0730 C.3 1 UNL1111111111 0.1398 16 C 7.9054 0.6617 -0.0492 C.3 1 UNL1111111111 0.1379 17 C -7.1084 -0.1797 1.0295 C.3 1 UNL1111111111 -0.3282 18 C 7.1576 -0.3183 -0.9677 C.3 1 UNL1111111111 -0.3269 19 C -5.6697 -0.1929 0.6592 C.ar 1 UNL1111111111 0.0045 20 C 5.7022 -0.2864 -0.6567 C.ar 1 UNL1111111111 0.0035 21 C -5.1129 0.7752 -0.1324 C.ar 1 UNL1111111111 -0.1080 22 C 5.1274 0.7631 0.0117 C.ar 1 UNL1111111111 -0.1068 23 C -5.9498 1.8906 -0.6957 C.3 1 UNL1111111111 0.1629 24 C 5.9536 1.9267 0.4874 C.3 1 UNL1111111111 0.1625 25 C -3.7175 0.7146 -0.4369 C.ar 1 UNL1111111111 0.3256 26 C 3.7213 0.7463 0.2702 C.ar 1 UNL1111111111 0.3244 27 C -4.8427 -1.2491 1.1628 C.ar 1 UNL1111111111 0.2978 28 C 4.8757 -1.3781 -1.0803 C.ar 1 UNL1111111111 0.2988 29 C -2.9195 -0.3259 0.0217 C.ar 1 UNL1111111111 -0.2761 30 C 2.9240 -0.3262 -0.1063 C.ar 1 UNL1111111111 -0.2762 31 C -3.4962 -1.3287 0.8477 C.ar 1 UNL1111111111 -0.2623 32 C 3.5176 -1.4135 -0.8051 C.ar 1 UNL1111111111 -0.2632 33 C -9.2526 1.1122 0.6734 C.3 1 UNL1111111111 -0.3849 34 C 9.3140 0.9776 -0.5649 C.3 1 UNL1111111111 -0.3830 35 C -6.0999 1.7451 -2.2085 C.3 1 UNL1111111111 -0.4877 36 C 6.0509 1.9455 2.0111 C.3 1 UNL1111111111 -0.4872 37 C -0.7039 -1.5324 0.1860 C.2 1 UNL1111111111 -0.0467 38 C 0.7077 -1.5439 -0.1897 C.2 1 UNL1111111111 -0.0470 39 C -1.5104 -0.3991 -0.3548 C.2 1 UNL1111111111 0.5016 40 C 1.4996 -0.3460 0.2223 C.2 1 UNL1111111111 0.5021 41 C -2.6763 -2.4287 1.3545 C.2 1 UNL1111111111 0.4916 42 C 2.7003 -2.5514 -1.2251 C.2 1 UNL1111111111 0.4918 43 C -1.2477 -2.4693 0.9732 C.2 1 UNL1111111111 -0.1984 44 C 1.2659 -2.5582 -0.8625 C.2 1 UNL1111111111 -0.1977 45 C -10.3146 1.1252 -0.3735 C.2 1 UNL1111111111 0.6529 46 C 10.2471 1.2488 0.5692 C.2 1 UNL1111111111 0.6537 47 H -7.9955 0.2584 -0.9329 H 1 UNL1111111111 0.1524 48 H 7.9224 0.2885 1.0024 H 1 UNL1111111111 0.1536 49 H -7.5353 -1.2069 1.0188 H 1 UNL1111111111 0.1813 50 H -7.2088 0.1698 2.0820 H 1 UNL1111111111 0.1794 51 H 7.5695 -1.3454 -0.8620 H 1 UNL1111111111 0.1791 52 H 7.3080 -0.0494 -2.0374 H 1 UNL1111111111 0.1796 53 H -5.5198 2.8919 -0.4219 H 1 UNL1111111111 0.1666 54 H 5.5498 2.8938 0.0914 H 1 UNL1111111111 0.1660 55 H -9.5523 0.4136 1.4855 H 1 UNL1111111111 0.1885 56 H -9.1699 2.1152 1.1633 H 1 UNL1111111111 0.2104 57 H 9.7166 0.1518 -1.1892 H 1 UNL1111111111 0.1886 58 H 9.2730 1.8626 -1.2487 H 1 UNL1111111111 0.2089 59 H -5.1519 1.9654 -2.7187 H 1 UNL1111111111 0.1712 60 H -6.4080 0.7375 -2.5043 H 1 UNL1111111111 0.1558 61 H -6.8541 2.4450 -2.5919 H 1 UNL1111111111 0.1660 62 H 5.0959 2.2434 2.4641 H 1 UNL1111111111 0.1701 63 H 6.3250 0.9700 2.4268 H 1 UNL1111111111 0.1560 64 H 6.8165 2.6630 2.3374 H 1 UNL1111111111 0.1684 65 H -0.6787 -3.3064 1.3875 H 1 UNL1111111111 0.1914 66 H 0.7044 -3.4395 -1.1897 H 1 UNL1111111111 0.1918 67 H -2.2655 1.6196 -1.3730 H 1 UNL1111111111 0.3806 68 H 2.2493 1.7632 1.0445 H 1 UNL1111111111 0.3800 69 H -4.8512 -2.8628 2.2584 H 1 UNL1111111111 0.3794 70 H 4.8936 -3.0898 -2.0149 H 1 UNL1111111111 0.3797 71 H -12.0345 2.0506 -0.6859 H 1 UNL1111111111 0.3571 72 H 12.0257 2.0730 0.8197 H 1 UNL1111111111 0.3574 @BOND 1 1 15 1 2 1 23 1 3 2 16 1 4 2 24 1 5 3 25 1 6 3 67 1 7 4 26 1 8 4 68 1 9 5 27 1 10 5 69 1 11 6 28 1 12 6 70 1 13 7 39 2 14 8 40 2 15 9 41 2 16 10 42 2 17 11 45 1 18 11 71 1 19 12 46 1 20 12 72 1 21 13 45 2 22 14 46 2 23 15 17 1 24 15 33 1 25 15 47 1 26 16 18 1 27 16 34 1 28 16 48 1 29 17 19 1 30 17 49 1 31 17 50 1 32 18 20 1 33 18 51 1 34 18 52 1 35 19 21 ar 36 19 27 ar 37 20 22 ar 38 20 28 ar 39 21 23 1 40 21 25 ar 41 22 24 1 42 22 26 ar 43 23 35 1 44 23 53 1 45 24 36 1 46 24 54 1 47 25 29 ar 48 26 30 ar 49 27 31 ar 50 28 32 ar 51 29 31 ar 52 29 39 1 53 30 32 ar 54 30 40 1 55 31 41 1 56 32 42 1 57 33 45 1 58 33 55 1 59 33 56 1 60 34 46 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 69 37 38 1 70 37 39 1 71 37 43 2 72 38 40 1 73 38 44 2 74 41 43 1 75 42 44 1 76 43 65 1 77 44 66 1