@MOLECULE aranciamycin 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8002 -0.3728 -0.3178 O.3 1 UNL11 -0.5060 2 O -4.1042 -0.3493 -0.4915 O.3 1 UNL11 -0.4262 3 O -2.1225 2.7562 -1.8714 O.3 1 UNL11 -0.4004 4 O -3.8613 -3.1864 -1.0710 O.3 1 UNL11 -0.3742 5 O -2.5354 4.0339 0.5319 O.3 1 UNL11 -0.5419 6 O -3.2474 -3.8918 1.4742 O.3 1 UNL11 -0.5442 7 O -4.6659 -1.7584 2.7764 O.3 1 UNL11 -0.5503 8 O 0.0995 4.4297 0.0760 O.2 1 UNL11 -0.3998 9 O 0.5893 -1.4145 -0.9055 O.3 1 UNL11 -0.4092 10 O 2.9089 -2.3044 -0.7587 O.2 1 UNL11 -0.4717 11 O 4.7041 2.4828 0.8211 O.2 1 UNL11 -0.3960 12 O 5.2685 -3.3247 -0.4760 O.3 1 UNL11 -0.4703 13 C -1.2836 0.7872 -0.9635 C.3 1 UNL11 0.1111 14 C -2.2027 2.0002 -0.6751 C.3 1 UNL11 0.0116 15 C -1.7023 2.9026 0.4775 C.3 1 UNL11 0.1885 16 C -2.9428 -0.9788 -0.9056 C.3 1 UNL11 0.2866 17 C -2.8347 -2.4516 -0.4327 C.3 1 UNL11 -0.0279 18 C 0.1373 0.9134 -0.4793 C.ar 1 UNL11 -0.1478 19 C -3.1549 -2.5508 1.0694 C.3 1 UNL11 0.0737 20 C -4.4796 -1.8293 1.3787 C.3 1 UNL11 0.0472 21 C -4.3777 -0.3626 0.9119 C.3 1 UNL11 0.1229 22 C 0.6489 2.1254 -0.0351 C.ar 1 UNL11 -0.0653 23 C -0.2575 3.2840 0.1594 C.2 1 UNL11 0.4020 24 C -1.8088 2.2330 1.8411 C.3 1 UNL11 -0.4706 25 C 1.0183 -0.1923 -0.5485 C.ar 1 UNL11 0.3344 26 C 2.0053 2.2770 0.2648 C.ar 1 UNL11 -0.1231 27 C 2.3868 -0.0616 -0.2606 C.ar 1 UNL11 -0.2070 28 C -5.7013 0.3726 1.0339 C.3 1 UNL11 -0.4654 29 C 2.8628 1.1915 0.1444 C.ar 1 UNL11 -0.0543 30 C 3.3008 -1.2138 -0.3771 C.2 1 UNL11 0.5103 31 C 4.2984 1.3970 0.4782 C.2 1 UNL11 0.4352 32 C -3.3554 3.3217 -2.2824 C.3 1 UNL11 -0.1881 33 C 4.7137 -1.0210 -0.0243 C.ar 1 UNL11 -0.3200 34 C 5.2080 0.2283 0.3880 C.ar 1 UNL11 -0.0340 35 C -3.4729 -3.7694 -2.3028 C.3 1 UNL11 -0.2003 36 C 5.6178 -2.0915 -0.0941 C.ar 1 UNL11 0.3716 37 C 6.5405 0.3976 0.7173 C.ar 1 UNL11 -0.1756 38 C 6.9824 -1.9313 0.2420 C.ar 1 UNL11 -0.2437 39 C 7.4296 -0.6917 0.6440 C.ar 1 UNL11 -0.0623 40 H -1.2739 0.6133 -2.0749 H 1 UNL11 0.1570 41 H -3.2453 1.6692 -0.4653 H 1 UNL11 0.1805 42 H -2.9712 -0.8581 -2.0094 H 1 UNL11 0.1439 43 H -1.8335 -2.8834 -0.6490 H 1 UNL11 0.1509 44 H -2.3165 -2.1536 1.6918 H 1 UNL11 0.1732 45 H -5.3507 -2.3536 0.9328 H 1 UNL11 0.1456 46 H -3.5529 0.1633 1.4438 H 1 UNL11 0.1477 47 H -1.2850 2.8104 2.6144 H 1 UNL11 0.1670 48 H -2.8615 2.1814 2.1602 H 1 UNL11 0.1749 49 H -1.4028 1.2131 1.8346 H 1 UNL11 0.1704 50 H 2.3893 3.2541 0.5868 H 1 UNL11 0.2027 51 H -5.5929 1.4410 0.8118 H 1 UNL11 0.1571 52 H -6.4521 -0.0309 0.3419 H 1 UNL11 0.1614 53 H -6.0984 0.2731 2.0557 H 1 UNL11 0.1763 54 H -2.1009 4.8085 0.1009 H 1 UNL11 0.3415 55 H -3.8063 -4.4040 0.8463 H 1 UNL11 0.3325 56 H -4.4486 -2.6288 3.1816 H 1 UNL11 0.3354 57 H -3.7864 3.9519 -1.4965 H 1 UNL11 0.1416 58 H -4.0554 2.5344 -2.5790 H 1 UNL11 0.1244 59 H -3.0651 3.9300 -3.1487 H 1 UNL11 0.1472 60 H -4.3864 -4.2922 -2.6189 H 1 UNL11 0.1533 61 H -2.6555 -4.4846 -2.1614 H 1 UNL11 0.1336 62 H -3.2067 -3.0040 -3.0372 H 1 UNL11 0.1263 63 H -0.4058 -1.4722 -0.8080 H 1 UNL11 0.3379 64 H 6.9065 1.3768 1.0345 H 1 UNL11 0.1800 65 H 7.6445 -2.7928 0.1734 H 1 UNL11 0.1805 66 H 8.4778 -0.5428 0.9090 H 1 UNL11 0.1565 67 H 4.2734 -3.3644 -0.7061 H 1 UNL11 0.3813 @BOND 1 1 13 1 2 1 16 1 3 2 16 1 4 2 21 1 5 3 14 1 6 3 32 1 7 4 17 1 8 4 35 1 9 5 54 1 10 6 19 1 11 6 55 1 12 7 20 1 13 7 56 1 14 8 23 2 15 9 25 1 16 9 63 1 17 10 30 2 18 11 31 2 19 12 36 1 20 12 67 1 21 13 14 1 22 13 18 1 23 13 40 1 24 14 15 1 25 14 41 1 26 15 5 1 27 15 23 1 28 15 24 1 29 16 17 1 30 16 42 1 31 17 19 1 32 17 43 1 33 18 22 ar 34 18 25 ar 35 19 20 1 36 19 44 1 37 20 21 1 38 20 45 1 39 21 28 1 40 21 46 1 41 22 23 1 42 22 26 ar 43 24 47 1 44 24 48 1 45 24 49 1 46 25 27 ar 47 26 29 ar 48 26 50 1 49 27 29 ar 50 27 30 1 51 28 51 1 52 28 52 1 53 28 53 1 54 29 31 1 55 30 33 1 56 31 34 1 57 32 57 1 58 32 58 1 59 32 59 1 60 33 34 ar 61 33 36 ar 62 34 37 ar 63 35 60 1 64 35 61 1 65 35 62 1 66 36 38 ar 67 37 39 ar 68 37 64 1 69 38 39 ar 70 38 65 1 71 39 66 1