@MOLECULE 4,4-dimethylpentanoyl 3,3-dimethylpentanoate 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.0468 1.1667 -1.1076 C.3 1 UNL11111111 -0.4677 2 C -4.7188 0.2909 0.1103 C.3 1 UNL11111111 0.1348 3 C -4.6218 1.1678 1.3678 C.3 1 UNL11111111 -0.4673 4 C -5.8482 -0.7381 0.3057 C.3 1 UNL11111111 -0.4692 5 C -3.4041 -0.4907 -0.1129 C.3 1 UNL11111111 -0.2849 6 C -2.1967 0.4112 -0.3824 C.3 1 UNL11111111 -0.3474 7 C -0.9640 -0.4322 -0.4823 C.2 1 UNL11111111 0.6428 8 O -0.8346 -1.5379 -0.9135 O.2 1 UNL11111111 -0.4371 9 O 0.1156 0.3130 -0.0564 O.3 1 UNL11111111 -0.5672 10 C 1.2761 -0.2671 0.4222 C.2 1 UNL11111111 0.6569 11 O 1.2682 -1.3707 0.8786 O.2 1 UNL11111111 -0.4425 12 C 2.3642 0.7546 0.3467 C.3 1 UNL11111111 -0.3897 13 C 3.7595 0.1290 0.0666 C.3 1 UNL11111111 0.1369 14 C 4.2066 -0.6956 1.2771 C.3 1 UNL11111111 -0.4732 15 C 3.6791 -0.7597 -1.1792 C.3 1 UNL11111111 -0.4743 16 C 4.7291 1.3147 -0.1746 C.3 1 UNL11111111 -0.2779 17 C 6.1852 0.8906 -0.3610 C.3 1 UNL11111111 -0.4318 18 H -4.3247 1.9794 -1.2308 H 1 UNL11111111 0.1420 19 H -5.0515 0.5790 -2.0318 H 1 UNL11111111 0.1475 20 H -6.0355 1.6277 -1.0079 H 1 UNL11111111 0.1448 21 H -5.5827 1.6438 1.5917 H 1 UNL11111111 0.1446 22 H -4.3359 0.5784 2.2456 H 1 UNL11111111 0.1480 23 H -3.8856 1.9688 1.2511 H 1 UNL11111111 0.1420 24 H -5.9621 -1.3809 -0.5735 H 1 UNL11111111 0.1470 25 H -5.6559 -1.3850 1.1680 H 1 UNL11111111 0.1475 26 H -6.8107 -0.2451 0.4758 H 1 UNL11111111 0.1438 27 H -3.2052 -1.1269 0.7732 H 1 UNL11111111 0.1522 28 H -3.5329 -1.1987 -0.9575 H 1 UNL11111111 0.1578 29 H -2.3285 0.9793 -1.3283 H 1 UNL11111111 0.1783 30 H -2.0878 1.1789 0.4129 H 1 UNL11111111 0.1804 31 H 2.1270 1.5085 -0.4355 H 1 UNL11111111 0.1805 32 H 2.3887 1.3185 1.3041 H 1 UNL11111111 0.1787 33 H 3.4724 -1.4754 1.5267 H 1 UNL11111111 0.1723 34 H 5.1543 -1.2095 1.0824 H 1 UNL11111111 0.1504 35 H 4.3428 -0.0737 2.1666 H 1 UNL11111111 0.1422 36 H 3.3150 -0.2079 -2.0513 H 1 UNL11111111 0.1457 37 H 4.6596 -1.1749 -1.4377 H 1 UNL11111111 0.1523 38 H 3.0083 -1.6157 -1.0214 H 1 UNL11111111 0.1645 39 H 4.3983 1.8821 -1.0660 H 1 UNL11111111 0.1354 40 H 4.6646 2.0198 0.6763 H 1 UNL11111111 0.1336 41 H 6.8176 1.7546 -0.5947 H 1 UNL11111111 0.1371 42 H 6.5907 0.4255 0.5446 H 1 UNL11111111 0.1447 43 H 6.2982 0.1720 -1.1803 H 1 UNL11111111 0.1455 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 13 16 1 16 16 17 1 17 1 18 1 18 1 19 1 19 1 20 1 20 3 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 4 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 6 30 1 30 12 31 1 31 12 32 1 32 14 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 17 41 1 41 17 42 1 42 17 43 1