@MOLECULE hypericin 54 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7938 0.1975 0.0435 O.2 1 UNL11 -0.5238 2 O 4.7978 -0.0992 -0.1771 O.2 1 UNL11 -0.5212 3 O -1.0306 -4.6626 1.1258 O.3 1 UNL11 -0.4641 4 O 0.5700 -4.6972 -0.8685 O.3 1 UNL11 -0.4959 5 O -4.7087 2.6260 -0.6240 O.3 1 UNL11 -0.3851 6 O 4.8808 2.3040 0.6171 O.3 1 UNL11 -0.3888 7 O -4.9185 -2.2973 0.5447 O.3 1 UNL11 -0.4680 8 O 4.7506 -2.5866 -0.6929 O.3 1 UNL11 -0.4692 9 C -0.6885 0.0459 0.0079 C.ar 1 UNL11 0.0015 10 C 0.6941 0.0040 -0.0029 C.ar 1 UNL11 -0.0237 11 C -1.3675 1.3175 -0.1157 C.ar 1 UNL11 0.0921 12 C 1.4563 1.2255 0.1245 C.ar 1 UNL11 0.1015 13 C -1.4505 -1.1743 0.1176 C.ar 1 UNL11 0.1336 14 C 1.3754 -1.2591 -0.1185 C.ar 1 UNL11 0.1327 15 C -0.6055 2.4986 -0.1959 C.ar 1 UNL11 -0.1009 16 C 0.7734 2.4510 0.2317 C.ar 1 UNL11 -0.1053 17 C -0.7763 -2.4094 0.1817 C.ar 1 UNL11 -0.1544 18 C 0.6215 -2.4494 -0.1473 C.ar 1 UNL11 -0.1200 19 C -2.7732 1.3641 -0.2342 C.ar 1 UNL11 -0.2831 20 C 2.8651 1.1810 0.2183 C.ar 1 UNL11 -0.2912 21 C -2.8600 -1.0987 0.2070 C.ar 1 UNL11 -0.4141 22 C 2.7841 -1.2759 -0.2545 C.ar 1 UNL11 -0.4009 23 C -1.2108 3.6476 -0.7716 C.ar 1 UNL11 0.1615 24 C 1.4577 3.5464 0.8237 C.ar 1 UNL11 0.1692 25 C -3.5685 0.1585 0.0071 C.2 1 UNL11 0.5497 26 C 3.5758 -0.0609 -0.0758 C.2 1 UNL11 0.5501 27 C -1.5566 -3.5251 0.6382 C.ar 1 UNL11 0.3944 28 C 1.3300 -3.6070 -0.5905 C.ar 1 UNL11 0.3533 29 C -3.3659 2.5793 -0.5812 C.ar 1 UNL11 0.3638 30 C 3.5380 2.3476 0.5860 C.ar 1 UNL11 0.3704 31 C -3.5907 -2.2664 0.4844 C.ar 1 UNL11 0.4517 32 C 3.4339 -2.4792 -0.5603 C.ar 1 UNL11 0.4505 33 C -2.5849 3.7002 -0.9243 C.ar 1 UNL11 -0.3804 34 C 2.8342 3.5080 0.9622 C.ar 1 UNL11 -0.3863 35 C -2.9334 -3.4798 0.7531 C.ar 1 UNL11 -0.3938 36 C 2.6918 -3.6604 -0.7806 C.ar 1 UNL11 -0.4308 37 C -0.4078 4.7658 -1.3438 C.3 1 UNL11 -0.4691 38 C 0.7323 4.6999 1.4272 C.3 1 UNL11 -0.4699 39 H -3.0618 4.5856 -1.3320 H 1 UNL11 0.1691 40 H 3.3707 4.3530 1.3815 H 1 UNL11 0.1698 41 H -3.5008 -4.3538 1.0666 H 1 UNL11 0.2042 42 H 3.2108 -4.5579 -1.1016 H 1 UNL11 0.1917 43 H -0.5829 5.7171 -0.8229 H 1 UNL11 0.1632 44 H 0.6750 4.5717 -1.3344 H 1 UNL11 0.1711 45 H -0.6759 4.9307 -2.4014 H 1 UNL11 0.1698 46 H -0.3614 4.5799 1.4136 H 1 UNL11 0.1725 47 H 1.0115 4.8168 2.4884 H 1 UNL11 0.1705 48 H 0.9713 5.6514 0.9324 H 1 UNL11 0.1637 49 H -0.1403 -4.8782 0.7536 H 1 UNL11 0.3476 50 H 1.0929 -5.4457 -1.2573 H 1 UNL11 0.3522 51 H -5.0446 3.5015 -0.9529 H 1 UNL11 0.3150 52 H 5.2780 3.1482 0.9596 H 1 UNL11 0.3169 53 H -5.3114 -1.3564 0.3615 H 1 UNL11 0.3910 54 H 5.2051 -1.6633 -0.5321 H 1 UNL11 0.3960 @BOND 1 1 25 2 2 2 26 2 3 3 27 1 4 3 49 1 5 4 28 1 6 4 50 1 7 5 29 1 8 5 51 1 9 6 30 1 10 6 52 1 11 7 31 1 12 7 53 1 13 8 32 1 14 8 54 1 15 9 10 ar 16 9 11 ar 17 9 13 ar 18 10 12 ar 19 10 14 ar 20 11 15 ar 21 11 19 ar 22 12 16 ar 23 12 20 ar 24 13 17 ar 25 13 21 ar 26 14 18 ar 27 14 22 ar 28 15 16 ar 29 15 23 ar 30 16 24 ar 31 17 18 ar 32 17 27 ar 33 18 28 ar 34 19 25 1 35 19 29 ar 36 20 26 1 37 20 30 ar 38 21 25 1 39 21 31 ar 40 22 26 1 41 22 32 ar 42 23 33 ar 43 23 37 1 44 24 34 ar 45 24 38 1 46 27 35 ar 47 28 36 ar 48 29 33 ar 49 30 34 ar 50 31 35 ar 51 32 36 ar 52 33 39 1 53 34 40 1 54 35 41 1 55 36 42 1 56 37 43 1 57 37 44 1 58 37 45 1 59 38 46 1 60 38 47 1 61 38 48 1