@MOLECULE cumic acid 24 24 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.2823 -1.2719 0.0000 O.3 1 UNL1 -0.5615 2 O 3.5911 0.9303 -0.0002 O.2 1 UNL1 -0.5090 3 C -2.9368 0.3486 0.0002 C.3 1 UNL1 -0.0906 4 C -1.4340 0.2374 -0.0001 C.ar 1 UNL1 0.0672 5 C -3.5125 -0.3030 1.2637 C.3 1 UNL1 -0.4468 6 C -3.5132 -0.3014 -1.2636 C.3 1 UNL1 -0.4468 7 C -0.6551 1.3989 0.0004 C.ar 1 UNL1 -0.2195 8 C -0.8097 -1.0139 -0.0006 C.ar 1 UNL1 -0.2117 9 C 0.7329 1.3108 0.0005 C.ar 1 UNL1 -0.0588 10 C 0.5779 -1.1081 -0.0004 C.ar 1 UNL1 -0.0540 11 C 1.3490 0.0562 0.0002 C.ar 1 UNL1 -0.1730 12 C 2.8150 0.0077 -0.0000 C.2 1 UNL1 0.6483 13 H -3.2342 1.4292 0.0010 H 1 UNL1 0.1421 14 H -3.3208 -1.3813 1.2905 H 1 UNL1 0.1489 15 H -4.5974 -0.1611 1.3212 H 1 UNL1 0.1481 16 H -3.0719 0.1308 2.1693 H 1 UNL1 0.1499 17 H -3.0774 0.1358 -2.1691 H 1 UNL1 0.1498 18 H -4.5987 -0.1622 -1.3186 H 1 UNL1 0.1481 19 H -3.3190 -1.3792 -1.2934 H 1 UNL1 0.1489 20 H -1.1325 2.3770 0.0007 H 1 UNL1 0.1598 21 H -1.4124 -1.9197 -0.0009 H 1 UNL1 0.1595 22 H 1.3463 2.2166 0.0011 H 1 UNL1 0.1729 23 H 1.0634 -2.0874 -0.0008 H 1 UNL1 0.1722 24 H 4.2698 -1.3222 -0.0003 H 1 UNL1 0.3558 @BOND 1 17 6 1 2 18 6 1 3 19 6 1 4 6 3 1 5 21 8 1 6 23 10 1 7 8 10 ar 8 8 4 ar 9 10 11 ar 10 24 1 1 11 2 12 2 12 4 3 1 13 4 7 ar 14 12 1 1 15 12 11 1 16 3 13 1 17 3 5 1 18 11 9 ar 19 7 9 ar 20 7 20 1 21 9 22 1 22 5 14 1 23 5 15 1 24 5 16 1