@MOLECULE 2-pentanyl valerate 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.3407 -0.6686 -0.1836 C.3 1 UNL11111111 -0.7683 2 C 4.0023 -0.8640 0.5286 C.3 1 UNL11111111 -0.1363 3 C 2.8935 -0.0810 -0.1836 C.3 1 UNL11111111 -0.2977 4 C 1.5483 -0.2873 0.5170 C.3 1 UNL11111111 -0.4448 5 C 0.4804 0.5080 -0.1734 C.2 1 UNL11111111 0.3377 6 O 0.6017 1.2616 -1.1048 O.2 1 UNL11111111 -0.3729 7 O -0.7123 0.2526 0.4135 O.3 1 UNL11111111 -0.2671 8 C -1.8746 0.9286 -0.1011 C.3 1 UNL11111111 0.2778 9 H -1.7899 0.9920 -1.2091 H 1 UNL11111111 0.1129 10 C -1.9353 2.3119 0.5355 C.3 1 UNL11111111 -0.9616 11 C -3.0319 0.0259 0.3399 C.3 1 UNL11111111 -0.5484 12 C -3.0737 -1.2571 -0.4981 C.3 1 UNL11111111 -0.1440 13 C -4.2310 -2.1556 -0.0638 C.3 1 UNL11111111 -0.7167 14 H 6.1438 -1.2172 0.3202 H 1 UNL11111111 0.2180 15 H 5.3000 -1.0235 -1.2197 H 1 UNL11111111 0.2294 16 H 5.6308 0.3881 -0.2099 H 1 UNL11111111 0.2203 17 H 3.7477 -1.9401 0.5639 H 1 UNL11111111 0.1261 18 H 4.0846 -0.5362 1.5823 H 1 UNL11111111 0.1267 19 H 3.1446 0.9981 -0.2164 H 1 UNL11111111 0.1922 20 H 2.8219 -0.3911 -1.2452 H 1 UNL11111111 0.1659 21 H 1.2693 -1.3625 0.5324 H 1 UNL11111111 0.2288 22 H 1.6063 0.0141 1.5846 H 1 UNL11111111 0.2262 23 H -1.9251 2.2522 1.6300 H 1 UNL11111111 0.2657 24 H -1.0696 2.9179 0.2318 H 1 UNL11111111 0.2896 25 H -2.8371 2.8541 0.2327 H 1 UNL11111111 0.2666 26 H -2.9183 -0.2272 1.4129 H 1 UNL11111111 0.2374 27 H -3.9872 0.5754 0.2546 H 1 UNL11111111 0.2292 28 H -3.1698 -1.0101 -1.5723 H 1 UNL11111111 0.1331 29 H -2.1123 -1.7985 -0.3958 H 1 UNL11111111 0.1397 30 H -4.2596 -3.0779 -0.6547 H 1 UNL11111111 0.2076 31 H -4.1410 -2.4438 0.9896 H 1 UNL11111111 0.2149 32 H -5.1975 -1.6548 -0.1881 H 1 UNL11111111 0.2121 @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 1 9 8 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 10 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 13 32 1