@MOLECULE ethylisodehydroacetate 26 26 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.9424 1.2718 -0.0009 O.2 1 UNL1 -0.3932 2 O 2.0277 0.7012 0.3021 O.3 1 UNL1 -0.4608 3 O 1.8910 -1.5302 0.2748 O.2 1 UNL1 -0.5283 4 O -4.0012 0.6220 -0.3194 O.2 1 UNL1 -0.4024 5 C -0.1102 -0.2186 0.1396 C.ar 1 UNL1 -0.4537 6 C -1.0066 -1.3388 0.0222 C.ar 1 UNL1 0.2952 7 C -0.6452 1.0536 0.1393 C.ar 1 UNL1 0.4794 8 C -2.3426 -1.1128 -0.1272 C.ar 1 UNL1 -0.4748 9 C 1.3233 -0.4649 0.2418 C.2 1 UNL1 0.6591 10 C -0.4862 -2.7266 0.0677 C.3 1 UNL1 -0.4764 11 C 0.0646 2.3439 0.2897 C.3 1 UNL1 -0.4850 12 C -2.8925 0.2024 -0.1716 C.ar 1 UNL1 0.6176 13 C 3.4535 0.5994 0.3049 C.3 1 UNL1 0.0194 14 C 3.9505 0.3275 -1.1050 C.3 1 UNL1 -0.4823 15 H -3.0606 -1.9269 -0.2211 H 1 UNL1 0.2012 16 H 0.0761 -2.9183 1.0005 H 1 UNL1 0.1914 17 H 0.2414 -2.9147 -0.7435 H 1 UNL1 0.1916 18 H -1.2703 -3.4911 -0.0084 H 1 UNL1 0.1637 19 H -0.6220 3.2089 0.2933 H 1 UNL1 0.1888 20 H 0.7908 2.5007 -0.5300 H 1 UNL1 0.1989 21 H 0.6496 2.3771 1.2273 H 1 UNL1 0.1970 22 H 3.7430 1.5993 0.6779 H 1 UNL1 0.1339 23 H 3.7707 -0.1799 1.0216 H 1 UNL1 0.1404 24 H 5.0436 0.3737 -1.1600 H 1 UNL1 0.1535 25 H 3.6457 -0.6739 -1.4440 H 1 UNL1 0.1700 26 H 3.5451 1.0513 -1.8220 H 1 UNL1 0.1556 @BOND 1 26 14 1 2 25 14 1 3 24 14 1 4 14 13 1 5 17 10 1 6 20 11 1 7 4 12 2 8 15 8 1 9 12 8 ar 10 12 1 ar 11 8 6 ar 12 18 10 1 13 1 7 ar 14 6 10 1 15 6 5 ar 16 10 16 1 17 7 5 ar 18 7 11 1 19 5 9 1 20 9 3 2 21 9 2 1 22 11 19 1 23 11 21 1 24 2 13 1 25 13 22 1 26 13 23 1