@MOLECULE pentanoyl 2,2-dimethylpentanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.7906 0.6592 -0.0795 C.3 1 UNL11111111 -0.4401 2 C 4.6253 -0.3306 -0.1142 C.3 1 UNL11111111 -0.2412 3 C 3.3022 0.4008 0.1335 C.3 1 UNL11111111 -0.2903 4 C 2.0639 -0.5138 0.0325 C.3 1 UNL11111111 0.0350 5 C 1.9238 -1.1198 -1.3646 C.3 1 UNL11111111 -0.4507 6 C 2.0757 -1.6055 1.1061 C.3 1 UNL11111111 -0.4535 7 C 0.8562 0.3734 0.3149 C.2 1 UNL11111111 0.6099 8 O 0.8321 1.4543 0.8218 O.2 1 UNL11111111 -0.4407 9 O -0.3066 -0.2881 -0.0184 O.3 1 UNL11111111 -0.5516 10 C -1.4753 0.3867 -0.3034 C.2 1 UNL11111111 0.6371 11 O -1.4756 1.5182 -0.6845 O.2 1 UNL11111111 -0.4335 12 C -2.6216 -0.5632 -0.1458 C.3 1 UNL11111111 -0.3529 13 C -3.9321 0.2196 -0.0175 C.3 1 UNL11111111 -0.2550 14 C -5.1278 -0.7370 0.0597 C.3 1 UNL11111111 -0.2482 15 C -6.4283 0.0410 0.2593 C.3 1 UNL11111111 -0.4386 16 H 5.8431 1.1856 0.8803 H 1 UNL11111111 0.1460 17 H 6.7490 0.1506 -0.2280 H 1 UNL11111111 0.1385 18 H 5.6956 1.4179 -0.8651 H 1 UNL11111111 0.1458 19 H 4.6046 -0.8479 -1.0916 H 1 UNL11111111 0.1344 20 H 4.7770 -1.1188 0.6467 H 1 UNL11111111 0.1332 21 H 3.3259 0.8807 1.1341 H 1 UNL11111111 0.1584 22 H 3.2001 1.2393 -0.5853 H 1 UNL11111111 0.1544 23 H 2.7545 -1.7988 -1.5902 H 1 UNL11111111 0.1528 24 H 0.9974 -1.7015 -1.4610 H 1 UNL11111111 0.1614 25 H 1.9094 -0.3465 -2.1422 H 1 UNL11111111 0.1548 26 H 2.1891 -1.1848 2.1129 H 1 UNL11111111 0.1554 27 H 1.1481 -2.1926 1.0916 H 1 UNL11111111 0.1590 28 H 2.9054 -2.3053 0.9502 H 1 UNL11111111 0.1555 29 H -2.6530 -1.2466 -1.0219 H 1 UNL11111111 0.1777 30 H -2.4664 -1.2219 0.7351 H 1 UNL11111111 0.1787 31 H -3.9026 0.8698 0.8792 H 1 UNL11111111 0.1516 32 H -4.0505 0.9125 -0.8756 H 1 UNL11111111 0.1577 33 H -5.1904 -1.3439 -0.8635 H 1 UNL11111111 0.1335 34 H -4.9892 -1.4570 0.8883 H 1 UNL11111111 0.1341 35 H -7.2904 -0.6323 0.3196 H 1 UNL11111111 0.1394 36 H -6.4070 0.6297 1.1839 H 1 UNL11111111 0.1459 37 H -6.6127 0.7355 -0.5683 H 1 UNL11111111 0.1460 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 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 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 5 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 6 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1