@MOLECULE hexyl vanillate 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6954 -0.7430 0.0052 O.3 1 UNL1111111111 -0.4247 2 O 3.0020 2.2933 0.0217 O.3 1 UNL1111111111 -0.2932 3 O 0.0667 -2.8521 -0.0095 O.2 1 UNL1111111111 -0.5150 4 O 5.3830 0.6865 0.0084 O.3 1 UNL1111111111 -0.4729 5 C -4.3842 -0.3861 -0.0287 C.3 1 UNL1111111111 -0.2720 6 C -5.2669 0.8681 -0.0006 C.3 1 UNL1111111111 -0.2692 7 C -2.9029 -0.0003 0.0066 C.3 1 UNL1111111111 -0.2985 8 C -6.7533 0.4866 0.0010 C.3 1 UNL1111111111 -0.2516 9 C -2.0355 -1.2577 -0.0163 C.3 1 UNL1111111111 -0.0097 10 C -7.6358 1.7346 0.0204 C.3 1 UNL1111111111 -0.4413 11 C 0.2964 -1.6670 -0.0007 C.2 1 UNL1111111111 0.6122 12 C 1.6231 -1.0256 0.0044 C.ar 1 UNL1111111111 -0.1491 13 C 1.7559 0.3631 0.0064 C.ar 1 UNL1111111111 -0.1323 14 C 2.7461 -1.8550 0.0059 C.ar 1 UNL1111111111 -0.0733 15 C 3.0310 0.9358 0.0095 C.ar 1 UNL1111111111 0.1322 16 C 4.1588 0.0930 0.0093 C.ar 1 UNL1111111111 0.1997 17 C 4.0199 -1.2945 0.0079 C.ar 1 UNL1111111111 -0.2715 18 C 4.2451 2.9809 -0.0450 C.3 1 UNL1111111111 -0.1937 19 H -4.6301 -1.0388 0.8305 H 1 UNL1111111111 0.1394 20 H -4.6041 -0.9810 -0.9357 H 1 UNL1111111111 0.1392 21 H -5.0432 1.5105 -0.8729 H 1 UNL1111111111 0.1378 22 H -5.0335 1.4787 0.8919 H 1 UNL1111111111 0.1380 23 H -2.6471 0.6513 -0.8518 H 1 UNL1111111111 0.1544 24 H -2.6756 0.5993 0.9099 H 1 UNL1111111111 0.1542 25 H -6.9880 -0.1279 -0.8885 H 1 UNL1111111111 0.1341 26 H -6.9804 -0.1496 0.8772 H 1 UNL1111111111 0.1342 27 H -2.1823 -1.9009 0.8681 H 1 UNL1111111111 0.1353 28 H -2.1676 -1.8573 -0.9332 H 1 UNL1111111111 0.1346 29 H -8.6988 1.4697 0.0154 H 1 UNL1111111111 0.1409 30 H -7.4525 2.3412 0.9143 H 1 UNL1111111111 0.1429 31 H -7.4511 2.3701 -0.8530 H 1 UNL1111111111 0.1429 32 H 0.8771 1.0140 0.0059 H 1 UNL1111111111 0.1921 33 H 2.6190 -2.9413 0.0049 H 1 UNL1111111111 0.1788 34 H 4.8978 -1.9347 0.0085 H 1 UNL1111111111 0.1647 35 H 6.1127 0.0181 0.0169 H 1 UNL1111111111 0.3298 36 H 3.9231 4.0306 -0.0608 H 1 UNL1111111111 0.1461 37 H 4.8523 2.7745 0.8425 H 1 UNL1111111111 0.1427 38 H 4.7870 2.7274 -0.9618 H 1 UNL1111111111 0.1417 @BOND 1 1 9 1 2 1 11 1 3 2 15 1 4 2 18 1 5 3 11 2 6 4 16 1 7 4 35 1 8 5 6 1 9 5 7 1 10 5 19 1 11 5 20 1 12 6 8 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 23 1 17 7 24 1 18 8 10 1 19 8 25 1 20 8 26 1 21 9 27 1 22 9 28 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 12 1 27 12 13 ar 28 12 14 ar 29 13 15 ar 30 13 32 1 31 14 17 ar 32 14 33 1 33 15 16 ar 34 16 17 ar 35 17 34 1 36 18 36 1 37 18 37 1 38 18 38 1