@MOLECULE nectriapyrone a 25 25 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.2797 -1.2984 -0.0848 O.2 1 UNL1 -0.3823 2 O 2.4090 1.7712 0.1417 O.3 1 UNL1 -0.2915 3 O 1.2287 -2.8547 -0.2979 O.2 1 UNL1 -0.4306 4 C -0.6573 -0.0255 0.0617 C.ar 1 UNL1 0.3694 5 C -2.1208 0.0908 0.1329 C.2 1 UNL1 -0.0726 6 C 0.2395 0.9992 0.1423 C.ar 1 UNL1 -0.4697 7 C 1.6302 0.6778 0.0548 C.ar 1 UNL1 0.4167 8 C -2.8042 -1.0607 0.7821 C.3 1 UNL1 -0.4281 9 C -2.7360 1.1659 -0.3860 C.2 1 UNL1 -0.0851 10 C 2.0540 -0.6127 -0.0983 C.ar 1 UNL1 -0.5707 11 C 1.1007 -1.6699 -0.1725 C.ar 1 UNL1 0.6317 12 C -4.2069 1.3709 -0.3684 C.3 1 UNL1 -0.4468 13 C 3.8196 1.5747 0.0712 C.3 1 UNL1 -0.2036 14 H -0.0623 2.0310 0.2805 H 1 UNL1 0.1976 15 H -3.8812 -0.9055 0.9154 H 1 UNL1 0.1519 16 H -2.3783 -1.2764 1.7745 H 1 UNL1 0.1631 17 H -2.6749 -1.9803 0.1830 H 1 UNL1 0.1772 18 H -2.1655 1.9633 -0.8681 H 1 UNL1 0.1518 19 H 3.0951 -0.9040 -0.1689 H 1 UNL1 0.2011 20 H -4.6024 1.3865 0.6594 H 1 UNL1 0.1628 21 H -4.7338 0.5639 -0.9024 H 1 UNL1 0.1653 22 H -4.5050 2.3160 -0.8418 H 1 UNL1 0.1517 23 H 4.1034 1.1454 -0.8954 H 1 UNL1 0.1435 24 H 4.1670 0.9541 0.9036 H 1 UNL1 0.1436 25 H 4.2009 2.6000 0.1667 H 1 UNL1 0.1537 @BOND 1 21 12 1 2 23 13 1 3 18 9 1 4 22 12 1 5 9 12 1 6 9 5 2 7 12 20 1 8 3 11 2 9 11 10 ar 10 11 1 ar 11 19 10 1 12 10 7 ar 13 1 4 ar 14 7 2 1 15 7 6 ar 16 4 5 1 17 4 6 ar 18 13 2 1 19 13 25 1 20 13 24 1 21 5 8 1 22 6 14 1 23 17 8 1 24 8 15 1 25 8 16 1