@MOLECULE pentyl (2s)-2-methylpentanoate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0653 0.4726 -0.1145 C.3 1 UNL111111111 -0.1605 2 H 1.9750 0.8697 -1.1582 H 1 UNL111111111 0.1678 3 C 1.9502 1.6295 0.8795 C.3 1 UNL111111111 -0.4375 4 C 3.3873 -0.2960 0.0302 C.3 1 UNL111111111 -0.2735 5 C 4.5778 0.5338 -0.4634 C.3 1 UNL111111111 -0.2451 6 C 5.8688 -0.2827 -0.4001 C.3 1 UNL111111111 -0.4391 7 C 0.9221 -0.4822 0.1433 C.2 1 UNL111111111 0.5929 8 O 0.9707 -1.5955 0.5980 O.2 1 UNL111111111 -0.5156 9 O -0.2461 0.0994 -0.2236 O.3 1 UNL111111111 -0.4420 10 C -1.4382 -0.6710 -0.0180 C.3 1 UNL111111111 -0.0122 11 C -2.5653 0.3445 -0.1985 C.3 1 UNL111111111 -0.3021 12 C -3.9238 -0.3443 -0.0426 C.3 1 UNL111111111 -0.2670 13 C -5.0643 0.6708 -0.1970 C.3 1 UNL111111111 -0.2474 14 C -6.4240 -0.0140 -0.0608 C.3 1 UNL111111111 -0.4403 15 H 2.7332 2.3778 0.7090 H 1 UNL111111111 0.1528 16 H 0.9814 2.1396 0.7875 H 1 UNL111111111 0.1586 17 H 2.0470 1.2854 1.9167 H 1 UNL111111111 0.1539 18 H 3.5385 -0.5985 1.0850 H 1 UNL111111111 0.1547 19 H 3.3305 -1.2493 -0.5342 H 1 UNL111111111 0.1539 20 H 4.4006 0.8783 -1.4998 H 1 UNL111111111 0.1334 21 H 4.6834 1.4492 0.1491 H 1 UNL111111111 0.1343 22 H 5.8117 -1.1743 -1.0351 H 1 UNL111111111 0.1452 23 H 6.7289 0.3061 -0.7368 H 1 UNL111111111 0.1388 24 H 6.0804 -0.6195 0.6211 H 1 UNL111111111 0.1446 25 H -1.4528 -1.4741 -0.7740 H 1 UNL111111111 0.1325 26 H -1.4206 -1.1170 0.9919 H 1 UNL111111111 0.1392 27 H -2.4544 1.1639 0.5377 H 1 UNL111111111 0.1513 28 H -2.4824 0.8284 -1.1911 H 1 UNL111111111 0.1528 29 H -4.0331 -1.1489 -0.7943 H 1 UNL111111111 0.1396 30 H -3.9931 -0.8397 0.9445 H 1 UNL111111111 0.1403 31 H -4.9661 1.4712 0.5605 H 1 UNL111111111 0.1347 32 H -4.9927 1.1747 -1.1795 H 1 UNL111111111 0.1345 33 H -6.5633 -0.7847 -0.8274 H 1 UNL111111111 0.1430 34 H -6.5356 -0.4977 0.9159 H 1 UNL111111111 0.1433 35 H -7.2432 0.7057 -0.1665 H 1 UNL111111111 0.1402 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 6 23 1 23 6 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 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 14 35 1