@MOLECULE acetoxysydonic acid 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3249 -1.1123 1.5280 O.3 1 UNL1111111111 -0.5867 2 O 1.3022 2.0880 -0.1939 O.3 1 UNL1111111111 -0.4270 3 O -1.4746 -1.0092 -2.2068 O.3 1 UNL1111111111 -0.4813 4 O 3.2021 -2.5832 1.1417 O.3 1 UNL1111111111 -0.5367 5 O 2.9501 1.3021 1.1110 O.2 1 UNL1111111111 -0.5270 6 O 3.4765 -1.8135 -0.9292 O.2 1 UNL1111111111 -0.5338 7 C -2.9617 -1.0226 0.1533 C.3 1 UNL1111111111 0.3447 8 C -3.3393 0.3793 -0.3635 C.3 1 UNL1111111111 -0.3372 9 C -2.6523 1.4849 0.4493 C.3 1 UNL1111111111 -0.2661 10 C -1.6183 2.2406 -0.3952 C.3 1 UNL1111111111 -0.2871 11 C -0.7085 3.1151 0.4854 C.3 1 UNL1111111111 -0.1022 12 C -1.4718 -1.2648 0.1307 C.ar 1 UNL1111111111 -0.0738 13 C -3.7096 -2.1257 -0.6027 C.3 1 UNL1111111111 -0.5061 14 C 0.5002 2.3035 0.9750 C.3 1 UNL1111111111 -0.0355 15 C -0.2320 4.3492 -0.2862 C.3 1 UNL1111111111 -0.4450 16 C -0.7544 -1.2614 -1.0791 C.ar 1 UNL1111111111 0.2470 17 C -0.7669 -1.5026 1.3062 C.ar 1 UNL1111111111 -0.1087 18 C 0.6137 -1.5079 -1.1308 C.ar 1 UNL1111111111 -0.2479 19 C 0.6083 -1.7502 1.2818 C.ar 1 UNL1111111111 -0.1312 20 C 1.2861 -1.7603 0.0679 C.ar 1 UNL1111111111 -0.0800 21 C 2.5426 1.5823 0.0118 C.2 1 UNL1111111111 0.6262 22 C 2.7339 -2.0240 -0.0006 C.2 1 UNL1111111111 0.6541 23 C 3.2561 1.4523 -1.2871 C.3 1 UNL1111111111 -0.5227 24 H -4.4361 0.5039 -0.3260 H 1 UNL1111111111 0.1389 25 H -3.0774 0.4567 -1.4377 H 1 UNL1111111111 0.1699 26 H -2.1670 1.0485 1.3469 H 1 UNL1111111111 0.1570 27 H -3.4049 2.1931 0.8412 H 1 UNL1111111111 0.1319 28 H -1.0006 1.5267 -0.9764 H 1 UNL1111111111 0.1566 29 H -2.1366 2.8605 -1.1493 H 1 UNL1111111111 0.1382 30 H -1.2796 3.4545 1.3847 H 1 UNL1111111111 0.1388 31 H -3.4828 -3.1095 -0.1719 H 1 UNL1111111111 0.1652 32 H -3.4218 -2.1530 -1.6612 H 1 UNL1111111111 0.1723 33 H -4.7934 -1.9878 -0.5547 H 1 UNL1111111111 0.1485 34 H 0.2161 1.3147 1.3767 H 1 UNL1111111111 0.1388 35 H 1.0955 2.8483 1.7278 H 1 UNL1111111111 0.1368 36 H 0.2974 4.0619 -1.2037 H 1 UNL1111111111 0.1559 37 H -1.0708 4.9915 -0.5722 H 1 UNL1111111111 0.1398 38 H 0.4615 4.9512 0.3110 H 1 UNL1111111111 0.1447 39 H -4.2623 -0.8860 1.6557 H 1 UNL1111111111 0.3226 40 H -1.2956 -1.5035 2.2656 H 1 UNL1111111111 0.1863 41 H 1.1552 -1.5043 -2.0752 H 1 UNL1111111111 0.1790 42 H 1.1464 -1.9351 2.2147 H 1 UNL1111111111 0.1826 43 H -0.9045 -0.9979 -3.0142 H 1 UNL1111111111 0.3311 44 H 2.6954 1.8807 -2.1293 H 1 UNL1111111111 0.1786 45 H 3.4464 0.3860 -1.5192 H 1 UNL1111111111 0.2091 46 H 4.2402 1.9436 -1.2404 H 1 UNL1111111111 0.1850 47 H 4.1835 -2.7194 1.1331 H 1 UNL1111111111 0.3563 @BOND 1 1 7 1 2 1 39 1 3 2 14 1 4 2 21 1 5 3 16 1 6 3 43 1 7 4 22 1 8 4 47 1 9 5 21 2 10 6 22 2 11 7 8 1 12 7 12 1 13 7 13 1 14 8 9 1 15 8 24 1 16 8 25 1 17 9 10 1 18 9 26 1 19 9 27 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 14 1 24 11 15 1 25 11 30 1 26 12 16 ar 27 12 17 ar 28 13 31 1 29 13 32 1 30 13 33 1 31 14 34 1 32 14 35 1 33 15 36 1 34 15 37 1 35 15 38 1 36 16 18 ar 37 17 19 ar 38 17 40 1 39 18 20 ar 40 18 41 1 41 19 20 ar 42 19 42 1 43 20 22 1 44 21 23 1 45 23 44 1 46 23 45 1 47 23 46 1