@MOLECULE ethyl 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxylate 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.8744 -0.1316 -0.2896 O.3 1 UNL111 -0.4276 2 O -1.2734 1.0550 1.5143 O.2 1 UNL111 -0.5180 3 C 1.3470 1.0087 -0.1771 C.3 1 UNL111 0.1398 4 C 2.4709 0.4594 -1.0925 C.3 1 UNL111 -0.3109 5 C 0.3925 -0.0980 0.2065 C.2 1 UNL111 -0.2050 6 C 0.6083 2.1243 -0.9339 C.3 1 UNL111 -0.4775 7 C 1.9531 1.5748 1.1180 C.3 1 UNL111 -0.4650 8 C 0.7677 -1.3896 0.2717 C.2 1 UNL111 0.1066 9 C 2.9486 -0.8933 -0.6834 C.2 1 UNL111 -0.0894 10 C 2.1421 -1.7609 -0.0542 C.2 1 UNL111 -0.2199 11 C -0.9558 0.3526 0.5864 C.2 1 UNL111 0.6187 12 C -0.1343 -2.4979 0.6906 C.3 1 UNL111 -0.4674 13 C -3.2384 0.2437 -0.0512 C.3 1 UNL111 0.0009 14 C -4.0089 -0.4412 -1.1690 C.3 1 UNL111 -0.4603 15 H 3.3059 1.1865 -1.1190 H 1 UNL111 0.1528 16 H 2.0980 0.3955 -2.1399 H 1 UNL111 0.1620 17 H 1.3065 2.8704 -1.3265 H 1 UNL111 0.1502 18 H 0.0325 1.7239 -1.7761 H 1 UNL111 0.1525 19 H -0.0934 2.6560 -0.2775 H 1 UNL111 0.1621 20 H 2.5605 0.8214 1.6313 H 1 UNL111 0.1508 21 H 2.5844 2.4453 0.9218 H 1 UNL111 0.1447 22 H 1.1619 1.8854 1.8161 H 1 UNL111 0.1687 23 H 3.9726 -1.1394 -0.9524 H 1 UNL111 0.1409 24 H 2.4676 -2.7570 0.2327 H 1 UNL111 0.1562 25 H -0.0105 -3.3848 0.0518 H 1 UNL111 0.1637 26 H -1.1998 -2.2267 0.6436 H 1 UNL111 0.1705 27 H 0.0783 -2.8051 1.7266 H 1 UNL111 0.1673 28 H -3.5302 -0.1079 0.9537 H 1 UNL111 0.1323 29 H -3.3118 1.3446 -0.0879 H 1 UNL111 0.1331 30 H -5.0839 -0.2508 -1.0834 H 1 UNL111 0.1509 31 H -3.6768 -0.0884 -2.1544 H 1 UNL111 0.1589 32 H -3.8523 -1.5277 -1.1522 H 1 UNL111 0.1575 @BOND 1 31 14 1 2 16 4 1 3 18 6 1 4 17 6 1 5 14 32 1 6 14 30 1 7 14 13 1 8 15 4 1 9 4 9 1 10 4 3 1 11 23 9 1 12 6 19 1 13 6 3 1 14 9 10 2 15 1 13 1 16 1 11 1 17 3 5 1 18 3 7 1 19 29 13 1 20 10 24 1 21 10 8 1 22 13 28 1 23 25 12 1 24 5 8 2 25 5 11 1 26 8 12 1 27 11 2 2 28 26 12 1 29 12 27 1 30 21 7 1 31 7 20 1 32 7 22 1