@MOLECULE pentanoyl hexanoate 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.6643 -0.3567 -0.0962 C.3 1 UNL11111111 -0.4386 2 C 5.2960 -1.0377 -0.0892 C.3 1 UNL11111111 -0.2479 3 C 4.1751 0.0035 0.0110 C.3 1 UNL11111111 -0.2564 4 C 2.8028 -0.6753 -0.0158 C.3 1 UNL11111111 -0.3528 5 C 1.7252 0.3353 0.2261 C.2 1 UNL11111111 0.6389 6 O 1.8079 1.4606 0.6140 O.2 1 UNL11111111 -0.4281 7 O 0.5084 -0.2765 0.0012 O.3 1 UNL11111111 -0.5661 8 C -0.6557 0.4313 -0.2196 C.2 1 UNL11111111 0.6393 9 O -0.6489 1.5636 -0.5954 O.2 1 UNL11111111 -0.4289 10 C -1.8107 -0.4934 0.0090 C.3 1 UNL11111111 -0.3504 11 C -3.1243 0.2933 -0.0088 C.3 1 UNL11111111 -0.2589 12 C -4.3237 -0.6587 0.0492 C.3 1 UNL11111111 -0.2698 13 C -5.6381 0.1338 0.0516 C.3 1 UNL11111111 -0.2481 14 C -6.8419 -0.8079 0.0643 C.3 1 UNL11111111 -0.4433 15 H 6.8207 0.2428 0.8079 H 1 UNL11111111 0.1462 16 H 7.4749 -1.0918 -0.1455 H 1 UNL11111111 0.1397 17 H 6.7762 0.3124 -0.9569 H 1 UNL11111111 0.1456 18 H 5.1736 -1.6462 -1.0053 H 1 UNL11111111 0.1341 19 H 5.2338 -1.7476 0.7575 H 1 UNL11111111 0.1337 20 H 4.2895 0.6006 0.9388 H 1 UNL11111111 0.1576 21 H 4.2558 0.7343 -0.8178 H 1 UNL11111111 0.1521 22 H 2.6363 -1.1939 -0.9842 H 1 UNL11111111 0.1794 23 H 2.7391 -1.4737 0.7556 H 1 UNL11111111 0.1795 24 H -1.8100 -1.2848 -0.7720 H 1 UNL11111111 0.1796 25 H -1.6880 -1.0367 0.9704 H 1 UNL11111111 0.1794 26 H -3.1544 1.0037 0.8412 H 1 UNL11111111 0.1515 27 H -3.1807 0.9257 -0.9188 H 1 UNL11111111 0.1579 28 H -4.3050 -1.3512 -0.8132 H 1 UNL11111111 0.1369 29 H -4.2669 -1.2955 0.9515 H 1 UNL11111111 0.1368 30 H -5.6743 0.8061 0.9301 H 1 UNL11111111 0.1366 31 H -5.6849 0.7935 -0.8359 H 1 UNL11111111 0.1375 32 H -6.8339 -1.4591 0.9452 H 1 UNL11111111 0.1420 33 H -7.7839 -0.2480 0.0791 H 1 UNL11111111 0.1427 34 H -6.8579 -1.4521 -0.8220 H 1 UNL11111111 0.1423 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 3 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 14 32 1 32 14 33 1 33 14 34 1