@MOLECULE isohexyl 3,3-dimethylbutanoate 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.1076 0.1147 -1.4043 C.3 1 UNL11111111 -0.4744 2 C -3.8553 -0.2693 0.0586 C.3 1 UNL11111111 0.1561 3 C -4.1344 0.9279 0.9754 C.3 1 UNL11111111 -0.4745 4 C -4.7856 -1.4337 0.4462 C.3 1 UNL11111111 -0.4706 5 C -2.3965 -0.7509 0.2400 C.3 1 UNL11111111 -0.3844 6 C -1.3726 0.2925 -0.0797 C.2 1 UNL11111111 0.6231 7 O -1.5033 1.4068 -0.5160 O.2 1 UNL11111111 -0.5192 8 O -0.1433 -0.2151 0.2070 O.3 1 UNL11111111 -0.4548 9 C 0.9750 0.6491 -0.0334 C.3 1 UNL11111111 -0.0076 10 C 2.1895 -0.2321 0.2547 C.3 1 UNL11111111 -0.2990 11 C 3.4766 0.5352 -0.0597 C.3 1 UNL11111111 -0.2855 12 C 4.7289 -0.2770 0.3240 C.3 1 UNL11111111 -0.0552 13 C 4.9366 -1.4590 -0.6295 C.3 1 UNL11111111 -0.4547 14 C 5.9625 0.6354 0.2956 C.3 1 UNL11111111 -0.4578 15 H -3.4819 0.9677 -1.7050 H 1 UNL11111111 0.1707 16 H -3.8888 -0.7124 -2.0859 H 1 UNL11111111 0.1419 17 H -5.1494 0.4102 -1.5651 H 1 UNL11111111 0.1470 18 H -5.1779 1.2512 0.9013 H 1 UNL11111111 0.1476 19 H -3.9330 0.6925 2.0244 H 1 UNL11111111 0.1421 20 H -3.5124 1.7921 0.7021 H 1 UNL11111111 0.1688 21 H -4.6185 -2.3122 -0.1847 H 1 UNL11111111 0.1441 22 H -4.6418 -1.7359 1.4881 H 1 UNL11111111 0.1441 23 H -5.8370 -1.1471 0.3322 H 1 UNL11111111 0.1495 24 H -2.2442 -1.1040 1.2836 H 1 UNL11111111 0.1793 25 H -2.2129 -1.6444 -0.3959 H 1 UNL11111111 0.1790 26 H 0.9380 1.0013 -1.0789 H 1 UNL11111111 0.1359 27 H 0.8965 1.5123 0.6493 H 1 UNL11111111 0.1323 28 H 2.1757 -0.5626 1.3110 H 1 UNL11111111 0.1506 29 H 2.1295 -1.1610 -0.3454 H 1 UNL11111111 0.1541 30 H 3.5142 0.7979 -1.1335 H 1 UNL11111111 0.1422 31 H 3.4814 1.4981 0.4871 H 1 UNL11111111 0.1397 32 H 4.5995 -0.6702 1.3612 H 1 UNL11111111 0.1295 33 H 5.0391 -1.1246 -1.6673 H 1 UNL11111111 0.1452 34 H 5.8423 -2.0193 -0.3733 H 1 UNL11111111 0.1419 35 H 4.0953 -2.1589 -0.5897 H 1 UNL11111111 0.1431 36 H 5.8645 1.4649 1.0036 H 1 UNL11111111 0.1420 37 H 6.8702 0.0832 0.5617 H 1 UNL11111111 0.1427 38 H 6.1203 1.0649 -0.6994 H 1 UNL11111111 0.1452 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 3 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1