@MOLECULE (3beta,6beta)-3,6-dihydroxyolean-12-en-28-oic acid 82 86 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1595 -2.3904 0.0925 O.3 1 UNL1111111111 -0.5653 2 O 6.8632 1.3913 0.1803 O.3 1 UNL1111111111 -0.5668 3 O -3.5702 -3.1501 -0.3524 O.3 1 UNL1111111111 -0.5657 4 O -3.3191 -1.8116 -2.1056 O.2 1 UNL1111111111 -0.5171 5 C 0.5546 -0.6445 0.1459 C.3 1 UNL1111111111 0.0890 6 C 1.2585 0.6177 -0.4210 C.3 1 UNL1111111111 -0.1532 7 C 2.7917 0.4806 -0.7235 C.3 1 UNL1111111111 0.0948 8 C -0.8728 -0.1797 0.6801 C.3 1 UNL1111111111 0.0548 9 C 3.4514 -0.0305 0.5854 C.3 1 UNL1111111111 -0.1899 10 C 1.3631 -1.2498 1.3107 C.3 1 UNL1111111111 -0.3784 11 C 2.8692 -1.3790 1.0373 C.3 1 UNL1111111111 0.1657 12 C -1.6291 0.4637 -0.4547 C.2 1 UNL1111111111 -0.0438 13 C 5.0039 -0.0011 0.6235 C.3 1 UNL1111111111 0.0897 14 C -3.1392 0.4877 -0.4533 C.3 1 UNL1111111111 -0.1231 15 C 0.4794 1.1454 -1.6373 C.3 1 UNL1111111111 -0.2764 16 C 3.3298 1.9188 -0.9894 C.3 1 UNL1111111111 -0.2973 17 C -1.6094 -1.3969 1.2830 C.3 1 UNL1111111111 -0.2967 18 C -3.7501 -0.8162 0.0995 C.3 1 UNL1111111111 -0.0054 19 C 0.3541 -1.7246 -0.9308 C.3 1 UNL1111111111 -0.4798 20 C -3.1151 -1.1783 1.4447 C.3 1 UNL1111111111 -0.2700 21 C 5.4469 1.4486 0.2726 C.3 1 UNL1111111111 0.1312 22 C 3.0850 -0.3632 -1.9616 C.3 1 UNL1111111111 -0.4626 23 C -1.0008 1.0891 -1.4598 C.2 1 UNL1111111111 -0.1882 24 C 4.8570 1.9648 -1.0426 C.3 1 UNL1111111111 -0.3337 25 C -0.7426 0.8897 1.7906 C.3 1 UNL1111111111 -0.4592 26 C -3.6199 1.7255 0.3262 C.3 1 UNL1111111111 -0.2987 27 C -5.2858 -0.7070 0.2033 C.3 1 UNL1111111111 -0.2828 28 C -5.1547 1.8314 0.3939 C.3 1 UNL1111111111 0.1148 29 C 5.4812 -0.2654 2.0694 C.3 1 UNL1111111111 -0.4724 30 C 5.6915 -1.0135 -0.2883 C.3 1 UNL1111111111 -0.4469 31 C -5.7284 0.5288 0.9883 C.3 1 UNL1111111111 -0.2867 32 C -3.5028 -1.9148 -0.9210 C.2 1 UNL1111111111 0.6240 33 C -5.7471 2.1113 -0.9937 C.3 1 UNL1111111111 -0.4630 34 C -5.5216 3.0008 1.3282 C.3 1 UNL1111111111 -0.4737 35 H 1.1903 1.4008 0.3796 H 1 UNL1111111111 0.1361 36 H 3.1327 0.7029 1.3821 H 1 UNL1111111111 0.1368 37 H 0.9509 -2.2422 1.5742 H 1 UNL1111111111 0.1449 38 H 1.2354 -0.6331 2.2221 H 1 UNL1111111111 0.1500 39 H 3.3876 -1.7270 1.9674 H 1 UNL1111111111 0.1177 40 H -3.4965 0.5947 -1.5155 H 1 UNL1111111111 0.1640 41 H 0.7404 0.5557 -2.5445 H 1 UNL1111111111 0.1591 42 H 0.7908 2.1851 -1.8581 H 1 UNL1111111111 0.1400 43 H 2.9636 2.6095 -0.2081 H 1 UNL1111111111 0.1323 44 H 2.9179 2.2926 -1.9448 H 1 UNL1111111111 0.1411 45 H -1.1674 -1.6451 2.2662 H 1 UNL1111111111 0.1395 46 H -1.4509 -2.2948 0.6533 H 1 UNL1111111111 0.1540 47 H 1.2867 -1.9261 -1.4696 H 1 UNL1111111111 0.1651 48 H 0.0083 -2.6738 -0.5123 H 1 UNL1111111111 0.1338 49 H -0.3852 -1.4159 -1.6811 H 1 UNL1111111111 0.1666 50 H -3.5829 -2.0953 1.8568 H 1 UNL1111111111 0.1535 51 H -3.3177 -0.3782 2.1811 H 1 UNL1111111111 0.1455 52 H 5.2035 2.1415 1.1090 H 1 UNL1111111111 0.1075 53 H 4.1170 -0.2346 -2.3075 H 1 UNL1111111111 0.1482 54 H 2.9695 -1.4375 -1.7614 H 1 UNL1111111111 0.1763 55 H 2.4329 -0.1043 -2.8014 H 1 UNL1111111111 0.1381 56 H -1.5566 1.5836 -2.2560 H 1 UNL1111111111 0.1452 57 H 5.2405 1.3593 -1.8873 H 1 UNL1111111111 0.1585 58 H 5.1991 2.9969 -1.2385 H 1 UNL1111111111 0.1311 59 H -1.6976 1.0350 2.3072 H 1 UNL1111111111 0.1450 60 H -0.0079 0.6094 2.5517 H 1 UNL1111111111 0.1424 61 H -0.4499 1.8625 1.3798 H 1 UNL1111111111 0.1502 62 H -3.2087 1.7059 1.3530 H 1 UNL1111111111 0.1442 63 H -3.2016 2.6353 -0.1466 H 1 UNL1111111111 0.1444 64 H -5.6917 -1.6207 0.6811 H 1 UNL1111111111 0.1486 65 H -5.7294 -0.6751 -0.8129 H 1 UNL1111111111 0.1507 66 H 5.3733 -1.3206 2.3392 H 1 UNL1111111111 0.1469 67 H 6.5489 -0.0217 2.1638 H 1 UNL1111111111 0.1638 68 H 4.9400 0.3357 2.8030 H 1 UNL1111111111 0.1329 69 H 5.5404 -0.7912 -1.3482 H 1 UNL1111111111 0.1447 70 H 6.7763 -1.0154 -0.1184 H 1 UNL1111111111 0.1532 71 H 5.3171 -2.0303 -0.1130 H 1 UNL1111111111 0.1641 72 H -6.8330 0.5810 1.0074 H 1 UNL1111111111 0.1386 73 H -5.4138 0.4347 2.0450 H 1 UNL1111111111 0.1385 74 H 2.4311 -3.0382 0.0464 H 1 UNL1111111111 0.3135 75 H 7.2213 2.2265 -0.1668 H 1 UNL1111111111 0.3067 76 H -5.3592 3.0470 -1.4097 H 1 UNL1111111111 0.1444 77 H -6.8377 2.1955 -0.9519 H 1 UNL1111111111 0.1422 78 H -5.5079 1.3148 -1.7074 H 1 UNL1111111111 0.1519 79 H -6.6066 3.1168 1.4119 H 1 UNL1111111111 0.1443 80 H -5.1198 3.9480 0.9541 H 1 UNL1111111111 0.1460 81 H -5.1271 2.8520 2.3379 H 1 UNL1111111111 0.1413 82 H -3.4457 -3.8840 -1.0015 H 1 UNL1111111111 0.3493 @BOND 1 1 11 1 2 1 74 1 3 2 21 1 4 2 75 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 12 14 1 29 12 23 2 30 13 21 1 31 13 29 1 32 13 30 1 33 14 18 1 34 14 26 1 35 14 40 1 36 15 23 1 37 15 41 1 38 15 42 1 39 16 24 1 40 16 43 1 41 16 44 1 42 17 20 1 43 17 45 1 44 17 46 1 45 18 20 1 46 18 27 1 47 18 32 1 48 19 47 1 49 19 48 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