@MOLECULE ellagic acid 28 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.1441 2.2541 0.0032 O.2 1 UNL1 -0.2953 2 O 1.1412 -2.2569 -0.0095 O.2 1 UNL1 -0.3733 3 O -3.7801 1.8183 -0.0119 O.3 1 UNL1 -0.3808 4 O 3.8848 -1.7385 -0.0264 O.3 1 UNL1 -0.4544 5 O -4.7833 -0.7069 -0.0044 O.3 1 UNL1 -0.4774 6 O 4.7557 0.8596 0.0025 O.3 1 UNL1 -0.4263 7 O 0.4654 3.7133 0.0120 O.2 1 UNL1 -0.3840 8 O -0.4588 -3.7237 0.0279 O.2 1 UNL1 -0.3963 9 C -0.7095 -0.1255 0.0041 C.ar 1 UNL1 -0.0502 10 C 0.7011 0.1202 0.0023 C.ar 1 UNL1 -0.0809 11 C 1.1911 1.4303 0.0044 C.ar 1 UNL1 -0.1132 12 C -1.1892 -1.4389 0.0064 C.ar 1 UNL1 -0.1378 13 C -1.5789 0.9695 0.0011 C.ar 1 UNL1 0.1564 14 C 1.5730 -0.9701 -0.0053 C.ar 1 UNL1 0.1542 15 C -2.9661 0.7457 -0.0063 C.ar 1 UNL1 0.1748 16 C 2.9546 -0.7534 -0.0088 C.ar 1 UNL1 0.0969 17 C 2.5617 1.6655 0.0030 C.ar 1 UNL1 -0.1589 18 C -2.5626 -1.6792 0.0017 C.ar 1 UNL1 -0.1860 19 C 0.2279 2.5386 0.0074 C.ar 1 UNL1 0.5745 20 C -0.2333 -2.5473 0.0119 C.ar 1 UNL1 0.6047 21 C -3.4273 -0.5881 -0.0064 C.ar 1 UNL1 0.1497 22 C 3.4361 0.5713 -0.0011 C.ar 1 UNL1 0.2252 23 H 2.9656 2.6820 0.0054 H 1 UNL1 0.2023 24 H -2.9422 -2.7017 0.0061 H 1 UNL1 0.1851 25 H -4.7396 1.5326 -0.0291 H 1 UNL1 0.3392 26 H 3.4514 -2.6364 0.0252 H 1 UNL1 0.3592 27 H -5.0714 -1.6506 -0.0876 H 1 UNL1 0.3462 28 H 5.3071 0.0280 0.0131 H 1 UNL1 0.3463 @BOND 1 27 5 1 2 25 3 1 3 4 16 1 4 4 26 1 5 3 15 1 6 2 14 ar 7 2 20 ar 8 16 14 ar 9 16 22 ar 10 21 15 ar 11 21 5 1 12 21 18 ar 13 15 13 ar 14 14 10 ar 15 22 6 1 16 22 17 ar 17 13 1 ar 18 13 9 ar 19 18 24 1 20 18 12 ar 21 10 9 ar 22 10 11 ar 23 6 28 1 24 17 11 ar 25 17 23 1 26 1 19 ar 27 9 12 ar 28 11 19 ar 29 12 20 ar 30 19 7 2 31 20 8 2