@MOLECULE (2r)-1-methoxy-3-methyl-1-oxo-2-butanyl benzoate 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1655 -0.4445 -0.1589 O.3 1 UNL111111111111 -0.3980 2 O 3.4483 0.9124 -0.1417 O.3 1 UNL111111111111 -0.4223 3 O 1.6488 1.4596 1.0936 O.2 1 UNL111111111111 -0.4718 4 O -0.3727 0.9877 -1.8082 O.2 1 UNL111111111111 -0.4923 5 C 2.1520 -1.7273 -0.1382 C.3 1 UNL111111111111 -0.0739 6 C 1.5336 -0.3723 -0.5359 C.3 1 UNL111111111111 0.0355 7 C 1.6199 -2.8158 -1.0729 C.3 1 UNL111111111111 -0.4476 8 C 1.8320 -2.0647 1.3188 C.3 1 UNL111111111111 -0.4478 9 C 2.1556 0.7684 0.2546 C.2 1 UNL111111111111 0.5552 10 C -0.7108 0.3443 -0.8482 C.2 1 UNL111111111111 0.6014 11 C -2.0547 0.2322 -0.2594 C.ar 1 UNL111111111111 -0.1411 12 C -3.1556 0.5262 -1.0677 C.ar 1 UNL111111111111 -0.0773 13 C -2.2264 -0.1391 1.0749 C.ar 1 UNL111111111111 -0.0691 14 C 4.1780 1.9639 0.4812 C.3 1 UNL111111111111 -0.1652 15 C -4.4389 0.4357 -0.5360 C.ar 1 UNL111111111111 -0.1775 16 C -3.5140 -0.2253 1.6005 C.ar 1 UNL111111111111 -0.1765 17 C -4.6164 0.0594 0.7957 C.ar 1 UNL111111111111 -0.0993 18 H 3.2624 -1.6444 -0.2627 H 1 UNL111111111111 0.1508 19 H 1.6304 -0.1792 -1.6336 H 1 UNL111111111111 0.1801 20 H 0.5252 -2.8834 -1.0213 H 1 UNL111111111111 0.1593 21 H 2.0205 -3.7994 -0.8029 H 1 UNL111111111111 0.1473 22 H 1.8914 -2.6258 -2.1170 H 1 UNL111111111111 0.1451 23 H 2.3067 -3.0033 1.6233 H 1 UNL111111111111 0.1448 24 H 2.1769 -1.2806 2.0033 H 1 UNL111111111111 0.1494 25 H 0.7505 -2.1754 1.4751 H 1 UNL111111111111 0.1613 26 H -3.0026 0.8302 -2.1058 H 1 UNL111111111111 0.1699 27 H -1.3575 -0.3526 1.7020 H 1 UNL111111111111 0.1725 28 H -5.3026 0.6619 -1.1581 H 1 UNL111111111111 0.1555 29 H -3.6572 -0.5119 2.6405 H 1 UNL111111111111 0.1563 30 H 4.2446 1.7891 1.5600 H 1 UNL111111111111 0.1376 31 H 3.6977 2.9278 0.2787 H 1 UNL111111111111 0.1437 32 H 5.1620 1.8993 0.0028 H 1 UNL111111111111 0.1459 33 H -5.6217 -0.0092 1.2094 H 1 UNL111111111111 0.1480 @BOND 1 1 6 1 2 1 10 1 3 2 9 1 4 2 14 1 5 3 9 2 6 4 10 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 18 1 11 6 9 1 12 6 19 1 13 7 20 1 14 7 21 1 15 7 22 1 16 8 23 1 17 8 24 1 18 8 25 1 19 10 11 1 20 11 12 ar 21 11 13 ar 22 12 15 ar 23 12 26 1 24 13 16 ar 25 13 27 1 26 14 30 1 27 14 31 1 28 14 32 1 29 15 17 ar 30 15 28 1 31 16 17 ar 32 16 29 1 33 17 33 1