@MOLECULE (2beta)-2-hydroxyhop-22(29)-en-24-oic acid 75 79 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.0359 -2.8855 -1.0502 O.3 1 UNL111111 -0.5973 2 O 4.8668 1.1391 -2.0028 O.co2 1 UNL111111 -0.7747 3 O 5.5627 2.5966 -0.4570 O.co2 1 UNL111111 -0.7387 4 C -1.3729 0.5361 -0.1102 C.3 1 UNL111111 0.0483 5 C 0.0510 0.5265 0.6169 C.3 1 UNL111111 0.0863 6 C -2.1205 -0.7579 0.3440 C.3 1 UNL111111 -0.1590 7 C 0.8073 -0.7341 0.1119 C.3 1 UNL111111 -0.1476 8 C -3.6127 -0.7786 -0.0535 C.3 1 UNL111111 0.0611 9 C 2.3273 -0.8284 0.4864 C.3 1 UNL111111 0.0980 10 C -4.2241 0.4987 0.5935 C.3 1 UNL111111 -0.1869 11 C 2.9980 0.5011 0.0621 C.3 1 UNL111111 -0.1334 12 C -2.1626 1.8083 0.3048 C.3 1 UNL111111 -0.2932 13 C -1.3687 -2.0221 -0.0908 C.3 1 UNL111111 -0.2776 14 C 0.0470 -2.0133 0.5033 C.3 1 UNL111111 -0.2768 15 C 0.8450 1.7982 0.2435 C.3 1 UNL111111 -0.2989 16 C -3.6677 1.7630 -0.0368 C.3 1 UNL111111 -0.3016 17 C 2.3076 1.7146 0.6955 C.3 1 UNL111111 -0.2681 18 C -4.4556 -1.8767 0.6480 C.3 1 UNL111111 -0.3000 19 C -5.7395 0.2540 0.6167 C.3 1 UNL111111 0.0065 20 C -1.1907 0.5995 -1.6362 C.3 1 UNL111111 -0.4665 21 C 2.9385 -1.9739 -0.3740 C.3 1 UNL111111 -0.3736 22 C -0.1311 0.5245 2.1452 C.3 1 UNL111111 -0.4730 23 C 4.5272 0.5483 0.2851 C.3 1 UNL111111 -0.0832 24 C -5.8830 -1.2855 0.7568 C.3 1 UNL111111 -0.3127 25 C -3.8475 -0.9241 -1.5597 C.3 1 UNL111111 -0.4758 26 C 2.5572 -1.1556 1.9655 C.3 1 UNL111111 -0.4625 27 C 4.3452 -1.6430 -0.9169 C.3 1 UNL111111 0.1812 28 C 5.1824 -0.8235 0.0575 C.3 1 UNL111111 -0.2944 29 C -6.3840 0.8366 -0.6915 C.2 1 UNL111111 -0.9849 30 C 4.9682 1.0891 1.6426 C.3 1 UNL111111 -0.4432 31 C 5.0613 1.5434 -0.8493 C.2 1 UNL111111 0.7200 32 C -6.5459 2.1726 -0.5944 C.2 1 UNL111111 0.7981 33 C -6.5030 -0.1142 -1.6515 C.3 1 UNL111111 0.8165 34 H -2.1073 -0.7513 1.4693 H 1 UNL111111 0.1508 35 H 0.8060 -0.6679 -1.0111 H 1 UNL111111 0.1444 36 H -3.8992 0.5074 1.6779 H 1 UNL111111 0.1799 37 H 2.8458 0.5783 -1.0573 H 1 UNL111111 0.1694 38 H -1.7007 2.6902 -0.1830 H 1 UNL111111 0.1639 39 H -2.0491 1.9815 1.3928 H 1 UNL111111 0.1528 40 H -1.3119 -2.0962 -1.1916 H 1 UNL111111 0.1363 41 H -1.9117 -2.9230 0.2459 H 1 UNL111111 0.1220 42 H -0.0008 -2.1114 1.6032 H 1 UNL111111 0.1389 43 H 0.5986 -2.9055 0.1496 H 1 UNL111111 0.1481 44 H 0.3708 2.6900 0.6869 H 1 UNL111111 0.1183 45 H 0.8340 1.9576 -0.8530 H 1 UNL111111 0.1427 46 H -4.1596 2.6698 0.3626 H 1 UNL111111 0.1233 47 H -3.8009 1.7796 -1.1321 H 1 UNL111111 0.1301 48 H 2.8524 2.6327 0.3772 H 1 UNL111111 0.1718 49 H 2.3851 1.6937 1.7952 H 1 UNL111111 0.1309 50 H -4.0441 -2.1018 1.6497 H 1 UNL111111 0.1675 51 H -4.4364 -2.8325 0.1020 H 1 UNL111111 0.1615 52 H -6.2288 0.7528 1.4839 H 1 UNL111111 0.1509 53 H -0.9141 -0.3729 -2.0590 H 1 UNL111111 0.1579 54 H -0.3825 1.2993 -1.9113 H 1 UNL111111 0.1810 55 H -2.0847 0.9453 -2.1540 H 1 UNL111111 0.1104 56 H 2.2862 -2.2161 -1.2278 H 1 UNL111111 0.1191 57 H 3.0086 -2.8987 0.2268 H 1 UNL111111 0.1452 58 H -0.5141 -0.4238 2.5255 H 1 UNL111111 0.1335 59 H -0.7927 1.3229 2.4894 H 1 UNL111111 0.1222 60 H 0.8411 0.6926 2.6370 H 1 UNL111111 0.1788 61 H -6.5671 -1.7438 0.0289 H 1 UNL111111 0.1330 62 H -6.3212 -1.5392 1.7418 H 1 UNL111111 0.1713 63 H -3.6962 0.0116 -2.1054 H 1 UNL111111 0.1551 64 H -4.8151 -1.3707 -1.8156 H 1 UNL111111 0.1123 65 H -3.1167 -1.6397 -1.9816 H 1 UNL111111 0.1923 66 H 2.3421 -0.2996 2.6112 H 1 UNL111111 0.1399 67 H 3.6140 -1.4145 2.1317 H 1 UNL111111 0.1678 68 H 1.9594 -2.0014 2.3066 H 1 UNL111111 0.1182 69 H 4.3037 -1.1405 -1.9132 H 1 UNL111111 0.1555 70 H 5.3177 -1.3725 1.0052 H 1 UNL111111 0.1305 71 H 6.2025 -0.6882 -0.3605 H 1 UNL111111 0.1630 72 H 4.5248 0.5514 2.4783 H 1 UNL111111 0.1097 73 H 4.7271 2.1591 1.7252 H 1 UNL111111 0.1584 74 H 6.0622 1.0402 1.7278 H 1 UNL111111 0.1491 75 H 4.7450 -3.3620 -1.8409 H 1 UNL111111 0.2998 @BOND 1 55 20 1 2 63 25 1 3 53 20 1 4 2 31 ar 5 65 25 1 6 54 20 1 7 69 27 1 8 75 1 1 9 64 25 1 10 33 29 1 11 20 4 1 12 25 8 1 13 56 21 1 14 40 13 1 15 47 16 1 16 37 11 1 17 1 27 1 18 35 7 1 19 27 21 1 20 27 28 1 21 45 15 1 22 31 3 ar 23 31 23 1 24 29 32 2 25 29 19 1 26 21 57 1 27 21 9 1 28 71 28 1 29 38 12 1 30 4 12 1 31 4 6 1 32 4 5 1 33 13 41 1 34 13 6 1 35 13 14 1 36 8 6 1 37 8 10 1 38 8 18 1 39 16 12 1 40 16 46 1 41 16 10 1 42 61 24 1 43 28 23 1 44 28 70 1 45 11 23 1 46 11 9 1 47 11 17 1 48 51 18 1 49 7 9 1 50 7 14 1 51 7 5 1 52 43 14 1 53 15 5 1 54 15 44 1 55 15 17 1 56 23 30 1 57 12 39 1 58 6 34 1 59 48 17 1 60 9 26 1 61 14 42 1 62 10 19 1 63 10 36 1 64 19 24 1 65 19 52 1 66 5 22 1 67 18 24 1 68 18 50 1 69 17 49 1 70 24 62 1 71 30 73 1 72 30 74 1 73 30 72 1 74 26 67 1 75 26 68 1 76 26 66 1 77 22 59 1 78 22 58 1 79 22 60 1