@MOLECULE (2beta,3alpha)-2,3-dihydroxyolean-12-en-28-oic acid 82 86 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.8213 -0.8714 0.2946 O.3 1 UNL1111111111 -0.5826 2 O -5.3515 -2.8146 -0.8885 O.3 1 UNL1111111111 -0.5714 3 O 4.2688 3.0001 -0.6649 O.3 1 UNL1111111111 -0.5732 4 O 3.0657 1.7755 -2.0727 O.2 1 UNL1111111111 -0.5118 5 C -0.4309 0.8666 0.1562 C.3 1 UNL1111111111 0.0774 6 C -1.2140 -0.3827 -0.3343 C.3 1 UNL1111111111 -0.1422 7 C -2.7472 -0.2096 -0.6033 C.3 1 UNL1111111111 0.0763 8 C 0.9765 0.3537 0.6879 C.3 1 UNL1111111111 0.0559 9 C -3.3698 0.4774 0.6419 C.3 1 UNL1111111111 -0.1474 10 C -1.2019 1.5568 1.2992 C.3 1 UNL1111111111 -0.3027 11 C -2.6640 1.8109 0.9266 C.3 1 UNL1111111111 -0.2680 12 C 1.6701 -0.4017 -0.4212 C.2 1 UNL1111111111 -0.0383 13 C -4.9162 0.6477 0.6031 C.3 1 UNL1111111111 0.0359 14 C 3.1747 -0.5221 -0.4384 C.3 1 UNL1111111111 -0.1197 15 C -0.4937 -0.9919 -1.5488 C.3 1 UNL1111111111 -0.2759 16 C -3.3376 -1.6437 -0.7312 C.3 1 UNL1111111111 -0.3466 17 C 1.7975 1.5623 1.1940 C.3 1 UNL1111111111 -0.2981 18 C 3.8783 0.7676 0.0281 C.3 1 UNL1111111111 -0.0050 19 C -0.2002 1.8842 -0.9723 C.3 1 UNL1111111111 -0.4757 20 C 3.2882 1.2593 1.3552 C.3 1 UNL1111111111 -0.2736 21 C -5.5495 -0.5034 -0.2170 C.3 1 UNL1111111111 0.0678 22 C -3.0499 0.5516 -1.8978 C.3 1 UNL1111111111 -0.4619 23 C -4.7288 -1.8019 -0.1135 C.3 1 UNL1111111111 0.1421 24 C 0.9862 -1.0398 -1.3817 C.2 1 UNL1111111111 -0.1893 25 C 0.8143 -0.6320 1.8679 C.3 1 UNL1111111111 -0.4607 26 C 3.5894 -1.7416 0.4052 C.3 1 UNL1111111111 -0.2991 27 C 5.4041 0.5635 0.1173 C.3 1 UNL1111111111 -0.2793 28 C 5.1146 -1.9468 0.4544 C.3 1 UNL1111111111 0.1141 29 C -5.4351 0.5820 2.0517 C.3 1 UNL1111111111 -0.4545 30 C -5.3698 1.9805 -0.0107 C.3 1 UNL1111111111 -0.4660 31 C 5.7822 -0.6531 0.9633 C.3 1 UNL1111111111 -0.2888 32 C 3.6530 1.8392 -1.0259 C.2 1 UNL1111111111 0.6237 33 C 5.6598 -2.3429 -0.9245 C.3 1 UNL1111111111 -0.4622 34 C 5.4228 -3.0834 1.4479 C.3 1 UNL1111111111 -0.4735 35 H -1.1541 -1.1289 0.5027 H 1 UNL1111111111 0.1403 36 H -3.1493 -0.2061 1.5065 H 1 UNL1111111111 0.1431 37 H -0.7143 2.5142 1.5591 H 1 UNL1111111111 0.1355 38 H -1.1638 0.9434 2.2194 H 1 UNL1111111111 0.1375 39 H -3.1691 2.3430 1.7542 H 1 UNL1111111111 0.1306 40 H -2.7226 2.4839 0.0522 H 1 UNL1111111111 0.1440 41 H 3.5047 -0.7116 -1.4973 H 1 UNL1111111111 0.1576 42 H -0.7157 -0.3973 -2.4637 H 1 UNL1111111111 0.1569 43 H -0.8880 -2.0083 -1.7512 H 1 UNL1111111111 0.1437 44 H -2.6656 -2.3926 -0.2699 H 1 UNL1111111111 0.1512 45 H -3.3895 -1.9388 -1.8000 H 1 UNL1111111111 0.1718 46 H 1.3849 1.9047 2.1617 H 1 UNL1111111111 0.1415 47 H 1.6822 2.4228 0.5048 H 1 UNL1111111111 0.1504 48 H 0.5926 1.5549 -1.6605 H 1 UNL1111111111 0.1729 49 H 0.0931 2.8656 -0.5884 H 1 UNL1111111111 0.1368 50 H -1.1008 2.0364 -1.5731 H 1 UNL1111111111 0.1502 51 H 3.8230 2.1670 1.6994 H 1 UNL1111111111 0.1527 52 H 3.4517 0.4982 2.1410 H 1 UNL1111111111 0.1489 53 H -5.7000 -0.2241 -1.2840 H 1 UNL1111111111 0.1333 54 H -2.7734 1.6101 -1.8206 H 1 UNL1111111111 0.1499 55 H -4.1133 0.5082 -2.1555 H 1 UNL1111111111 0.1448 56 H -2.5061 0.1330 -2.7534 H 1 UNL1111111111 0.1494 57 H -4.6933 -2.1659 0.9359 H 1 UNL1111111111 0.1259 58 H 1.4983 -1.6147 -2.1530 H 1 UNL1111111111 0.1442 59 H 0.1290 -0.2502 2.6307 H 1 UNL1111111111 0.1443 60 H 1.7746 -0.8137 2.3628 H 1 UNL1111111111 0.1450 61 H 0.4371 -1.6043 1.5310 H 1 UNL1111111111 0.1510 62 H 3.2019 -1.6344 1.4358 H 1 UNL1111111111 0.1451 63 H 3.0994 -2.6455 -0.0039 H 1 UNL1111111111 0.1450 64 H 5.8763 1.4749 0.5372 H 1 UNL1111111111 0.1539 65 H 5.8278 0.4528 -0.9011 H 1 UNL1111111111 0.1463 66 H -5.3576 -0.4341 2.4584 H 1 UNL1111111111 0.1545 67 H -4.8718 1.2518 2.7095 H 1 UNL1111111111 0.1444 68 H -6.4887 0.8692 2.1223 H 1 UNL1111111111 0.1421 69 H -5.1269 2.8274 0.6405 H 1 UNL1111111111 0.1503 70 H -4.8910 2.1698 -0.9781 H 1 UNL1111111111 0.1529 71 H -6.4535 2.0022 -0.1679 H 1 UNL1111111111 0.1374 72 H 6.8814 -0.7754 0.9669 H 1 UNL1111111111 0.1381 73 H 5.4970 -0.4797 2.0180 H 1 UNL1111111111 0.1383 74 H -7.4058 -0.0947 0.3652 H 1 UNL1111111111 0.3223 75 H 5.1946 -3.2672 -1.2835 H 1 UNL1111111111 0.1448 76 H 6.7414 -2.5080 -0.8925 H 1 UNL1111111111 0.1420 77 H 5.4687 -1.5691 -1.6758 H 1 UNL1111111111 0.1492 78 H 4.9546 -4.0220 1.1337 H 1 UNL1111111111 0.1463 79 H 5.0567 -2.8537 2.4529 H 1 UNL1111111111 0.1416 80 H 6.4997 -3.2645 1.5230 H 1 UNL1111111111 0.1439 81 H -6.3129 -2.8321 -0.6968 H 1 UNL1111111111 0.3327 82 H 4.1618 3.7246 -1.3251 H 1 UNL1111111111 0.3500 @BOND 1 1 21 1 2 1 74 1 3 2 23 1 4 2 81 1 5 3 32 1 6 3 82 1 7 4 32 2 8 5 6 1 9 5 8 1 10 5 10 1 11 5 19 1 12 6 7 1 13 6 15 1 14 6 35 1 15 7 9 1 16 7 16 1 17 7 22 1 18 8 12 1 19 8 17 1 20 8 25 1 21 9 11 1 22 9 13 1 23 9 36 1 24 10 11 1 25 10 37 1 26 10 38 1 27 11 39 1 28 11 40 1 29 12 14 1 30 12 24 2 31 13 21 1 32 13 29 1 33 13 30 1 34 14 18 1 35 14 26 1 36 14 41 1 37 15 24 1 38 15 42 1 39 15 43 1 40 16 23 1 41 16 44 1 42 16 45 1 43 17 20 1 44 17 46 1 45 17 47 1 46 18 20 1 47 18 27 1 48 18 32 1 49 19 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