@MOLECULE hexanoyl 4,4-dimethylpentanoate 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 7.4882 -0.7465 -0.2238 C.3 1 UNL11111111 -0.4435 2 C 6.2608 0.1575 -0.1193 C.3 1 UNL11111111 -0.2481 3 C 4.9715 -0.6730 -0.0564 C.3 1 UNL11111111 -0.2693 4 C 3.7606 0.2429 0.1455 C.3 1 UNL11111111 -0.2587 5 C 2.4633 -0.5707 0.1832 C.3 1 UNL11111111 -0.3515 6 C 1.3048 0.3533 0.3862 C.2 1 UNL11111111 0.6446 7 O 1.2809 1.4441 0.8718 O.2 1 UNL11111111 -0.4374 8 O 0.1469 -0.2843 -0.0093 O.3 1 UNL11111111 -0.5655 9 C -0.9723 0.4266 -0.3995 C.2 1 UNL11111111 0.6429 10 O -0.8780 1.5118 -0.8885 O.2 1 UNL11111111 -0.4359 11 C -2.1840 -0.4227 -0.1847 C.3 1 UNL11111111 -0.3469 12 C -3.4223 0.4742 -0.1132 C.3 1 UNL11111111 -0.2856 13 C -4.7435 -0.3087 0.0580 C.3 1 UNL11111111 0.1348 14 C -4.7011 -1.1852 1.3187 C.3 1 UNL11111111 -0.4677 15 C -5.8795 0.7214 0.2038 C.3 1 UNL11111111 -0.4693 16 C -5.0174 -1.1852 -1.1731 C.3 1 UNL11111111 -0.4674 17 H 7.5762 -1.4075 0.6455 H 1 UNL11111111 0.1421 18 H 7.4465 -1.3794 -1.1168 H 1 UNL11111111 0.1421 19 H 8.4107 -0.1578 -0.2823 H 1 UNL11111111 0.1425 20 H 6.3427 0.8010 0.7777 H 1 UNL11111111 0.1374 21 H 6.2247 0.8473 -0.9843 H 1 UNL11111111 0.1369 22 H 4.8589 -1.2626 -0.9853 H 1 UNL11111111 0.1372 23 H 5.0368 -1.4100 0.7654 H 1 UNL11111111 0.1369 24 H 3.8708 0.8253 1.0835 H 1 UNL11111111 0.1572 25 H 3.7131 0.9992 -0.6634 H 1 UNL11111111 0.1523 26 H 2.3372 -1.1613 -0.7493 H 1 UNL11111111 0.1801 27 H 2.4880 -1.3205 1.0033 H 1 UNL11111111 0.1788 28 H -2.2709 -1.1592 -1.0125 H 1 UNL11111111 0.1801 29 H -2.0776 -1.0302 0.7397 H 1 UNL11111111 0.1816 30 H -3.3118 1.1932 0.7238 H 1 UNL11111111 0.1526 31 H -3.4817 1.1002 -1.0281 H 1 UNL11111111 0.1591 32 H -4.3963 -0.6070 2.1974 H 1 UNL11111111 0.1478 33 H -5.6856 -1.6136 1.5350 H 1 UNL11111111 0.1449 34 H -4.0041 -2.0217 1.2102 H 1 UNL11111111 0.1423 35 H -5.9187 1.4015 -0.6536 H 1 UNL11111111 0.1474 36 H -6.8548 0.2302 0.2762 H 1 UNL11111111 0.1438 37 H -5.7537 1.3314 1.1046 H 1 UNL11111111 0.1472 38 H -4.2588 -1.9636 -1.2968 H 1 UNL11111111 0.1414 39 H -5.9865 -1.6892 -1.0903 H 1 UNL11111111 0.1449 40 H -5.0359 -0.5893 -2.0919 H 1 UNL11111111 0.1478 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 13 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 2 20 1 20 2 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 14 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1