@MOLECULE befuraline 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0604 0.2025 0.9645 O.2 1 UNL1111111111 -0.1876 2 O -0.9744 2.6806 -0.2119 O.2 1 UNL1111111111 -0.4909 3 N 2.0774 -0.5771 0.1094 N.3 1 UNL1111111111 -0.4136 4 N -0.2624 0.8683 0.9457 N.am 1 UNL1111111111 -0.4526 5 C 2.0296 0.9006 -0.0186 C.3 1 UNL1111111111 -0.1547 6 C 0.7283 -1.1610 -0.0909 C.3 1 UNL1111111111 -0.1511 7 C 1.0804 1.4642 1.0650 C.3 1 UNL1111111111 -0.0782 8 C -0.2135 -0.5971 1.0043 C.3 1 UNL1111111111 -0.0822 9 C 3.0438 -1.1630 -0.8556 C.3 1 UNL1111111111 -0.1359 10 C -1.1922 1.5472 0.1722 C.2 1 UNL1111111111 0.5579 11 C 4.4477 -0.7511 -0.4968 C.ar 1 UNL1111111111 -0.0105 12 C -2.4909 0.9017 -0.1015 C.ar 1 UNL1111111111 0.0188 13 C 5.3265 -0.3239 -1.4927 C.ar 1 UNL1111111111 -0.1773 14 C 4.8773 -0.8205 0.8306 C.ar 1 UNL1111111111 -0.1438 15 C -3.2762 0.8853 -1.2151 C.ar 1 UNL1111111111 -0.1777 16 C -4.4452 0.1051 -0.8719 C.ar 1 UNL1111111111 -0.0915 17 C -4.2583 -0.2841 0.4784 C.ar 1 UNL1111111111 0.1451 18 C 6.6325 0.0307 -1.1590 C.ar 1 UNL1111111111 -0.1411 19 C 6.1804 -0.4605 1.1607 C.ar 1 UNL1111111111 -0.1467 20 C -5.6014 -0.2985 -1.5343 C.ar 1 UNL1111111111 -0.0961 21 C 7.0602 -0.0360 0.1654 C.ar 1 UNL1111111111 -0.1569 22 C -5.1658 -1.0488 1.1966 C.ar 1 UNL1111111111 -0.2056 23 C -6.5226 -1.0690 -0.8331 C.ar 1 UNL1111111111 -0.1913 24 C -6.3096 -1.4367 0.5071 C.ar 1 UNL1111111111 -0.1060 25 H 1.7070 1.2413 -1.0247 H 1 UNL1111111111 0.1316 26 H 3.0555 1.2983 0.1474 H 1 UNL1111111111 0.1557 27 H 0.8014 -2.2636 0.0252 H 1 UNL1111111111 0.1457 28 H 0.3093 -0.9601 -1.0983 H 1 UNL1111111111 0.1244 29 H 1.4709 1.2248 2.0805 H 1 UNL1111111111 0.1563 30 H 1.0186 2.5736 0.9836 H 1 UNL1111111111 0.1696 31 H -1.2232 -1.0460 0.9086 H 1 UNL1111111111 0.1517 32 H 0.1718 -0.8843 2.0133 H 1 UNL1111111111 0.1649 33 H 2.8053 -0.8999 -1.9102 H 1 UNL1111111111 0.1267 34 H 2.9732 -2.2758 -0.7831 H 1 UNL1111111111 0.1538 35 H 4.9984 -0.2650 -2.5278 H 1 UNL1111111111 0.1505 36 H 4.1788 -1.1475 1.6022 H 1 UNL1111111111 0.1696 37 H -3.0954 1.3552 -2.1624 H 1 UNL1111111111 0.1870 38 H 7.3184 0.3623 -1.9358 H 1 UNL1111111111 0.1482 39 H 6.5116 -0.5104 2.1957 H 1 UNL1111111111 0.1484 40 H -5.7755 -0.0148 -2.5694 H 1 UNL1111111111 0.1583 41 H -4.9918 -1.3221 2.2319 H 1 UNL1111111111 0.1718 42 H 8.0793 0.2425 0.4231 H 1 UNL1111111111 0.1476 43 H -7.4351 -1.3969 -1.3283 H 1 UNL1111111111 0.1547 44 H -7.0631 -2.0391 1.0147 H 1 UNL1111111111 0.1528 @BOND 1 1 12 ar 2 1 17 ar 3 2 10 2 4 3 5 1 5 3 6 1 6 3 9 1 7 4 7 1 8 4 8 1 9 4 10 am 10 5 7 1 11 5 25 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 12 1 24 11 13 ar 25 11 14 ar 26 12 15 ar 27 13 18 ar 28 13 35 1 29 14 19 ar 30 14 36 1 31 15 16 ar 32 15 37 1 33 16 17 ar 34 16 20 ar 35 17 22 ar 36 18 21 ar 37 18 38 1 38 19 21 ar 39 19 39 1 40 20 23 ar 41 20 40 1 42 21 42 1 43 22 24 ar 44 22 41 1 45 23 24 ar 46 23 43 1 47 24 44 1