@MOLECULE orixalone a 43 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.4583 -2.7079 -0.0968 O.3 1 UNL1 -0.3289 2 O 3.5726 1.7496 0.0933 O.3 1 UNL1 -0.3128 3 O -1.1629 1.8820 -1.0177 O.2 1 UNL1 -0.5325 4 O -2.7132 -0.0988 1.5256 O.2 1 UNL1 -0.4384 5 N 0.9077 1.2082 -0.4236 N.ar 1 UNL1 -0.3861 6 C -0.9161 -0.4313 -0.5614 C.ar 1 UNL1 -0.1928 7 C -2.3696 -0.6524 -0.7674 C.3 1 UNL1 -0.3531 8 C 1.7995 0.2102 -0.0543 C.ar 1 UNL1 0.1662 9 C 1.3508 -1.1239 0.0416 C.ar 1 UNL1 -0.1570 10 C -0.0324 -1.4081 -0.2433 C.ar 1 UNL1 0.2672 11 C -0.4578 0.9498 -0.6790 C.ar 1 UNL1 0.5805 12 C -4.5303 0.4718 0.0816 C.3 1 UNL1 -0.1678 13 C -3.1561 -0.0912 0.4086 C.2 1 UNL1 0.4794 14 C 3.1862 0.4501 0.2349 C.ar 1 UNL1 0.1550 15 C 2.2224 -2.1559 0.4476 C.ar 1 UNL1 -0.1163 16 C 1.3377 2.6098 -0.5069 C.3 1 UNL1 -0.2336 17 C -4.3490 1.9707 -0.1697 C.3 1 UNL1 -0.4437 18 C -5.4836 0.2155 1.2482 C.3 1 UNL1 -0.4388 19 C 4.0296 -0.5724 0.6117 C.ar 1 UNL1 -0.2299 20 C 3.5411 -1.8871 0.7271 C.ar 1 UNL1 -0.1558 21 C -0.2904 -3.4635 -1.2950 C.3 1 UNL1 -0.1968 22 C 4.9122 2.0720 0.4442 C.3 1 UNL1 -0.2040 23 H -2.6995 -0.1756 -1.7179 H 1 UNL1 0.1771 24 H -2.6083 -1.7354 -0.8576 H 1 UNL1 0.1787 25 H -4.9363 -0.0119 -0.8374 H 1 UNL1 0.1404 26 H 1.8230 -3.1663 0.5539 H 1 UNL1 0.1705 27 H 0.4867 3.2665 -0.7846 H 1 UNL1 0.1851 28 H 2.1166 2.7341 -1.2801 H 1 UNL1 0.1553 29 H 1.7209 2.9618 0.4684 H 1 UNL1 0.1595 30 H -4.0249 2.4924 0.7407 H 1 UNL1 0.1594 31 H -3.5780 2.1650 -0.9315 H 1 UNL1 0.1699 32 H -5.2794 2.4355 -0.5070 H 1 UNL1 0.1419 33 H -5.0704 0.6111 2.1882 H 1 UNL1 0.1662 34 H -6.4540 0.6942 1.0847 H 1 UNL1 0.1415 35 H -5.6556 -0.8552 1.4009 H 1 UNL1 0.1419 36 H 5.0781 -0.3879 0.8302 H 1 UNL1 0.1615 37 H 4.2171 -2.6785 1.0430 H 1 UNL1 0.1543 38 H -0.6452 -4.4583 -0.9995 H 1 UNL1 0.1485 39 H 0.7621 -3.5005 -1.5934 H 1 UNL1 0.1328 40 H -0.9084 -3.0533 -2.0998 H 1 UNL1 0.1320 41 H 5.6225 1.5680 -0.2179 H 1 UNL1 0.1333 42 H 5.1104 1.8445 1.4963 H 1 UNL1 0.1372 43 H 4.9356 3.1575 0.2756 H 1 UNL1 0.1533 @BOND 1 40 21 1 2 23 7 1 3 39 21 1 4 21 38 1 5 21 1 1 6 28 16 1 7 3 11 2 8 31 17 1 9 24 7 1 10 25 12 1 11 27 16 1 12 7 6 1 13 7 13 1 14 11 6 ar 15 11 5 ar 16 6 10 ar 17 32 17 1 18 16 5 1 19 16 29 1 20 5 8 ar 21 10 1 1 22 10 9 ar 23 41 22 1 24 17 12 1 25 17 30 1 26 8 9 ar 27 8 14 ar 28 9 15 ar 29 12 13 1 30 12 18 1 31 2 14 1 32 2 22 1 33 14 19 ar 34 43 22 1 35 13 4 2 36 22 42 1 37 15 26 1 38 15 20 ar 39 19 20 ar 40 19 36 1 41 20 37 1 42 34 18 1 43 18 35 1 44 18 33 1