@MOLECULE benzylideneacetone 21 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.2874 -1.0698 0.4581 O.2 1 UNL1 -0.4618 2 C 0.8701 -0.2057 0.1201 C.ar 1 UNL1 -0.0402 3 C 1.3779 1.0738 0.3613 C.ar 1 UNL1 -0.1387 4 C 1.7423 -1.2423 -0.2323 C.ar 1 UNL1 -0.1407 5 C -0.5595 -0.4889 0.2357 C.2 1 UNL1 -0.0408 6 C 2.7453 1.3158 0.2448 C.ar 1 UNL1 -0.1507 7 C 3.1063 -0.9944 -0.3560 C.ar 1 UNL1 -0.1480 8 C 3.6095 0.2841 -0.1168 C.ar 1 UNL1 -0.1395 9 C -1.5215 0.3506 -0.1732 C.2 1 UNL1 -0.3227 10 C -2.9450 -0.0152 -0.0238 C.2 1 UNL1 0.4984 11 C -3.9511 0.9908 -0.5010 C.3 1 UNL1 -0.5471 12 H 0.7059 1.8807 0.6483 H 1 UNL1 0.1547 13 H 1.3520 -2.2425 -0.4165 H 1 UNL1 0.1572 14 H -0.8170 -1.4615 0.6802 H 1 UNL1 0.1758 15 H 3.1383 2.3125 0.4366 H 1 UNL1 0.1510 16 H 3.7819 -1.8003 -0.6376 H 1 UNL1 0.1526 17 H -1.3094 1.3125 -0.6303 H 1 UNL1 0.1656 18 H 4.6768 0.4752 -0.2107 H 1 UNL1 0.1509 19 H -3.8334 1.1970 -1.5729 H 1 UNL1 0.1730 20 H -4.9795 0.6311 -0.3460 H 1 UNL1 0.1787 21 H -3.8516 1.9432 0.0356 H 1 UNL1 0.1722 @BOND 1 19 11 1 2 16 7 1 3 17 9 1 4 11 20 1 5 11 10 1 6 11 21 1 7 13 4 1 8 7 4 ar 9 7 8 ar 10 4 2 ar 11 18 8 1 12 9 10 1 13 9 5 2 14 8 6 ar 15 10 1 2 16 2 5 1 17 2 3 ar 18 5 14 1 19 6 3 ar 20 6 15 1 21 3 12 1