@MOLECULE kaur-16-en-18-oic acid 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4540 -0.3977 1.8374 O.3 1 UNL1111111111 -0.5748 2 O 4.2567 1.0989 0.4106 O.2 1 UNL1111111111 -0.5287 3 C -1.7886 -0.8997 0.0757 C.3 1 UNL1111111111 0.0746 4 C -1.0551 0.2683 0.7810 C.3 1 UNL1111111111 -0.1440 5 C 0.4047 0.5670 0.3013 C.3 1 UNL1111111111 0.0757 6 C 1.2025 -0.7694 0.1945 C.3 1 UNL1111111111 -0.1284 7 C -2.3277 -0.4945 -1.3142 C.3 1 UNL1111111111 -0.3040 8 C -0.9032 -2.1392 0.0233 C.3 1 UNL1111111111 -0.3037 9 C -3.4783 0.4535 -0.9196 C.3 1 UNL1111111111 -0.1220 10 C 0.4327 -1.8058 -0.6415 C.3 1 UNL1111111111 -0.2730 11 C -1.9537 1.5307 0.8108 C.3 1 UNL1111111111 -0.2742 12 C -3.1169 -1.1929 0.8526 C.3 1 UNL1111111111 -0.3275 13 C 2.6285 -0.5694 -0.3861 C.3 1 UNL1111111111 0.0096 14 C 0.4360 1.3320 -1.0314 C.3 1 UNL1111111111 -0.2919 15 C -2.8439 1.7636 -0.4226 C.3 1 UNL1111111111 -0.2673 16 C -4.1301 -0.2650 0.2399 C.2 1 UNL1111111111 0.0735 17 C 1.0446 1.4420 1.4053 C.3 1 UNL1111111111 -0.4853 18 C 2.5924 0.2078 -1.7125 C.3 1 UNL1111111111 -0.2761 19 C 1.8540 1.5397 -1.5693 C.3 1 UNL1111111111 -0.2700 20 C 3.3622 -1.9067 -0.5983 C.3 1 UNL1111111111 -0.4610 21 C 3.5119 0.1727 0.5998 C.2 1 UNL1111111111 0.6356 22 C -5.3872 -0.1082 0.6444 C.2 1 UNL1111111111 -0.4135 23 H -0.9347 -0.0609 1.8499 H 1 UNL1111111111 0.1360 24 H 1.3106 -1.1831 1.2302 H 1 UNL1111111111 0.1562 25 H -2.6953 -1.3684 -1.8737 H 1 UNL1111111111 0.1377 26 H -1.5735 -0.0102 -1.9495 H 1 UNL1111111111 0.1456 27 H -1.4095 -2.9529 -0.5289 H 1 UNL1111111111 0.1392 28 H -0.7328 -2.5307 1.0449 H 1 UNL1111111111 0.1437 29 H -4.1787 0.6431 -1.7537 H 1 UNL1111111111 0.1392 30 H 1.0207 -2.7366 -0.7476 H 1 UNL1111111111 0.1373 31 H 0.2686 -1.4279 -1.6670 H 1 UNL1111111111 0.1434 32 H -2.6122 1.4541 1.7003 H 1 UNL1111111111 0.1378 33 H -1.3364 2.4330 0.9795 H 1 UNL1111111111 0.1378 34 H -3.4234 -2.2454 0.7217 H 1 UNL1111111111 0.1515 35 H -3.0092 -1.0370 1.9367 H 1 UNL1111111111 0.1511 36 H -0.0566 2.3147 -0.9076 H 1 UNL1111111111 0.1415 37 H -0.1646 0.7859 -1.7865 H 1 UNL1111111111 0.1429 38 H -2.2577 2.2202 -1.2404 H 1 UNL1111111111 0.1365 39 H -3.6361 2.4928 -0.1684 H 1 UNL1111111111 0.1366 40 H 1.9570 1.9401 1.0605 H 1 UNL1111111111 0.1565 41 H 0.3738 2.2448 1.7300 H 1 UNL1111111111 0.1488 42 H 1.2981 0.8498 2.2911 H 1 UNL1111111111 0.1518 43 H 2.1045 -0.4122 -2.4883 H 1 UNL1111111111 0.1437 44 H 3.6256 0.3917 -2.0703 H 1 UNL1111111111 0.1505 45 H 2.4271 2.2204 -0.9074 H 1 UNL1111111111 0.1544 46 H 1.8116 2.0531 -2.5484 H 1 UNL1111111111 0.1346 47 H 4.4232 -1.7516 -0.8320 H 1 UNL1111111111 0.1539 48 H 3.3107 -2.5349 0.3010 H 1 UNL1111111111 0.1638 49 H 2.9364 -2.4751 -1.4323 H 1 UNL1111111111 0.1555 50 H -6.0854 0.5618 0.1730 H 1 UNL1111111111 0.1498 51 H -5.8157 -0.6359 1.4790 H 1 UNL1111111111 0.1492 52 H 4.0440 0.0372 2.4972 H 1 UNL1111111111 0.3504 @BOND 1 1 21 1 2 1 52 1 3 2 21 2 4 3 4 1 5 3 7 1 6 3 8 1 7 3 12 1 8 4 5 1 9 4 11 1 10 4 23 1 11 5 6 1 12 5 14 1 13 5 17 1 14 6 10 1 15 6 13 1 16 6 24 1 17 7 9 1 18 7 25 1 19 7 26 1 20 8 10 1 21 8 27 1 22 8 28 1 23 9 15 1 24 9 16 1 25 9 29 1 26 10 30 1 27 10 31 1 28 11 15 1 29 11 32 1 30 11 33 1 31 12 16 1 32 12 34 1 33 12 35 1 34 13 18 1 35 13 20 1 36 13 21 1 37 14 19 1 38 14 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 16 22 2 43 17 40 1 44 17 41 1 45 17 42 1 46 18 19 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 20 49 1 54 22 50 1 55 22 51 1