@MOLECULE 3-oxooctanoic acid 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 O 1.2813 -2.3149 0.2377 O.2 1 UNL11111111 -0.4297 2 O 3.7572 1.0441 -0.5814 O.3 1 UNL11111111 -0.5518 3 O 2.1520 1.3927 0.9240 O.2 1 UNL11111111 -0.5073 4 C -1.3696 -0.4712 -0.2836 C.3 1 UNL11111111 -0.2522 5 C -2.6041 0.1703 0.3629 C.3 1 UNL11111111 -0.2678 6 C -0.2146 -0.5303 0.7224 C.3 1 UNL11111111 -0.3884 7 C -3.7711 0.2235 -0.6318 C.3 1 UNL11111111 -0.2530 8 C 0.9906 -1.1586 0.0846 C.2 1 UNL11111111 0.4992 9 C -5.0028 0.8618 0.0102 C.3 1 UNL11111111 -0.4407 10 C 1.8524 -0.2829 -0.8166 C.3 1 UNL11111111 -0.4769 11 C 2.5410 0.7851 -0.0383 C.2 1 UNL11111111 0.6636 12 H -1.0758 0.1052 -1.1807 H 1 UNL11111111 0.1339 13 H -1.6167 -1.4917 -0.6377 H 1 UNL11111111 0.1464 14 H -2.3630 1.1906 0.7170 H 1 UNL11111111 0.1420 15 H -2.9027 -0.3990 1.2634 H 1 UNL11111111 0.1412 16 H -0.5164 -1.1201 1.6150 H 1 UNL11111111 0.1777 17 H 0.0226 0.4855 1.1085 H 1 UNL11111111 0.1903 18 H -4.0165 -0.7962 -0.9849 H 1 UNL11111111 0.1353 19 H -3.4777 0.7940 -1.5330 H 1 UNL11111111 0.1331 20 H -5.8423 0.9010 -0.6929 H 1 UNL11111111 0.1420 21 H -4.7994 1.8880 0.3363 H 1 UNL11111111 0.1437 22 H -5.3362 0.2968 0.8880 H 1 UNL11111111 0.1444 23 H 1.2278 0.1748 -1.6158 H 1 UNL11111111 0.2017 24 H 2.5963 -0.9185 -1.3586 H 1 UNL11111111 0.2148 25 H 4.2643 1.7481 -0.1031 H 1 UNL11111111 0.3587 @BOND 1 23 10 1 2 19 7 1 3 24 10 1 4 12 4 1 5 18 7 1 6 10 11 1 7 10 8 1 8 20 9 1 9 13 4 1 10 7 9 1 11 7 5 1 12 2 25 1 13 2 11 1 14 4 5 1 15 4 6 1 16 11 3 2 17 9 21 1 18 9 22 1 19 8 1 2 20 8 6 1 21 5 14 1 22 5 15 1 23 6 17 1 24 6 16 1