@MOLECULE butyl isobutyrate 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.4230 -0.5256 0.3911 C.3 1 UNL111111111 -0.1366 2 C 2.4602 -1.6571 -0.6377 C.3 1 UNL111111111 -0.4397 3 C 3.7487 0.2295 0.4473 C.3 1 UNL111111111 -0.4399 4 C 1.3239 0.4339 -0.0060 C.2 1 UNL111111111 0.5939 5 O 1.4230 1.5163 -0.5218 O.2 1 UNL111111111 -0.5118 6 O 0.1224 -0.1109 0.3086 O.3 1 UNL111111111 -0.4474 7 C -1.0409 0.6606 -0.0182 C.3 1 UNL111111111 -0.0141 8 C -2.1934 -0.3305 0.1341 C.3 1 UNL111111111 -0.2987 9 C -3.5330 0.3799 -0.0844 C.3 1 UNL111111111 -0.2452 10 C -4.6940 -0.6051 0.0510 C.3 1 UNL111111111 -0.4375 11 H 2.1879 -0.9512 1.4008 H 1 UNL111111111 0.1658 12 H 3.2320 -2.3936 -0.3857 H 1 UNL111111111 0.1531 13 H 1.4992 -2.1871 -0.6833 H 1 UNL111111111 0.1574 14 H 2.6805 -1.2835 -1.6457 H 1 UNL111111111 0.1551 15 H 3.9996 0.6722 -0.5272 H 1 UNL111111111 0.1637 16 H 3.7119 1.0567 1.1678 H 1 UNL111111111 0.1544 17 H 4.5730 -0.4316 0.7360 H 1 UNL111111111 0.1493 18 H -1.0952 1.5010 0.6944 H 1 UNL111111111 0.1321 19 H -0.9471 1.0550 -1.0452 H 1 UNL111111111 0.1387 20 H -2.0724 -1.1650 -0.5830 H 1 UNL111111111 0.1508 21 H -2.1576 -0.7982 1.1373 H 1 UNL111111111 0.1536 22 H -3.6512 1.2055 0.6439 H 1 UNL111111111 0.1367 23 H -3.5556 0.8516 -1.0859 H 1 UNL111111111 0.1373 24 H -4.6334 -1.4023 -0.6985 H 1 UNL111111111 0.1436 25 H -4.7050 -1.0814 1.0378 H 1 UNL111111111 0.1436 26 H -5.6587 -0.1023 -0.0817 H 1 UNL111111111 0.1418 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1