@MOLECULE 3-hydroxy-2-[(1s,6s)-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-pentylphenyl beta-d-glucopyranosiduronic acid 73 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.0088 -0.0033 -0.0537 C.3 1 UNL1 -0.0783 2 C -0.6632 -1.5879 -0.9077 C.3 1 UNL1 0.2543 3 C -0.3193 -3.0814 -0.7351 C.3 1 UNL1 0.0364 4 C -2.8823 -1.8408 -0.1878 C.3 1 UNL1 -0.0231 5 C -1.5789 -3.9605 -0.8539 C.3 1 UNL1 0.1057 6 C -2.7927 -3.3867 -0.0980 C.3 1 UNL1 0.0944 7 C 3.3619 0.2522 1.4384 C.3 1 UNL1 -0.1310 8 C -0.4723 1.2342 -1.0068 C.ar 1 UNL1 -0.3675 9 C 1.0095 3.1493 -0.9644 C.ar 1 UNL1 -0.3325 10 C -1.4204 3.4989 -1.4635 C.3 1 UNL1 -0.2977 11 C -2.2682 3.7038 -0.1973 C.3 1 UNL1 -0.2583 12 C -3.5108 4.5393 -0.5192 C.3 1 UNL1 -0.2738 13 C -4.3572 4.7626 0.7401 C.3 1 UNL1 -0.2509 14 C 2.0419 -1.6542 2.5382 C.3 1 UNL1 -0.4515 15 C 6.6194 0.2670 -1.4537 C.3 1 UNL1 -0.4620 16 C -5.6262 5.5465 0.4061 C.3 1 UNL1 -0.4416 17 H 1.3464 -2.9979 -1.8016 H 1 UNL1 0.3353 18 H 4.0033 2.2964 -0.2702 H 1 UNL1 0.3449 19 H -0.6637 -5.7066 -0.7075 H 1 UNL1 0.3285 20 H -4.7359 -3.6656 -0.3005 H 1 UNL1 0.3385 21 C 1.9024 0.9135 -0.4743 C.ar 1 UNL1 -0.2759 22 C 0.6043 0.4202 -0.6804 C.ar 1 UNL1 0.3177 23 C 2.0686 2.2944 -0.6271 C.ar 1 UNL1 0.3505 24 C -0.2582 2.6112 -1.1432 C.ar 1 UNL1 0.1411 25 O -3.6362 -0.4257 1.6934 O.2 1 UNL1 -0.4219 26 C 4.6710 -0.4755 1.7800 C.3 1 UNL1 -0.2695 27 C 5.8231 0.0868 0.9371 C.3 1 UNL1 -0.2929 28 O 0.4951 -3.4896 -1.8129 O.3 1 UNL1 -0.5541 29 O 3.2528 2.9231 -0.4541 O.3 1 UNL1 -0.4796 30 O -1.3081 -5.1783 -0.1887 O.3 1 UNL1 -0.5413 31 O -3.9113 -3.9037 -0.7839 O.3 1 UNL1 -0.5412 32 O -4.9738 -1.9939 0.8431 O.3 1 UNL1 -0.6136 33 C -3.7940 -1.2992 0.8949 C.2 1 UNL1 0.6143 34 C 2.2179 -0.1880 2.3161 C.2 1 UNL1 0.0536 35 O 0.5228 -0.9383 -0.5256 O.3 1 UNL1 -0.3611 36 C 5.4646 0.1592 -0.5155 C.2 1 UNL1 0.0413 37 H -5.6335 -1.7207 1.5238 H 1 UNL1 0.3682 38 O -1.6386 -1.2277 0.0684 O.3 1 UNL1 -0.3849 39 C 4.1999 0.1391 -0.9537 C.2 1 UNL1 -0.2573 40 C 1.3888 0.7091 2.8567 C.2 1 UNL1 -0.3664 41 H 2.6707 -1.0740 -0.1404 H 1 UNL1 0.1633 42 H -0.9855 -1.2923 -1.9252 H 1 UNL1 0.1383 43 H 0.2130 -3.2648 0.2274 H 1 UNL1 0.1653 44 H -3.2681 -1.5327 -1.1932 H 1 UNL1 0.1724 45 H -1.8315 -4.1680 -1.9212 H 1 UNL1 0.1613 46 H -2.7936 -3.7491 0.9560 H 1 UNL1 0.1599 47 H 3.5269 1.3500 1.5837 H 1 UNL1 0.1477 48 H -1.4750 0.8345 -1.1082 H 1 UNL1 0.1785 49 H 1.1988 4.2136 -1.0664 H 1 UNL1 0.1817 50 H 3.9550 0.1968 -2.0122 H 1 UNL1 0.1583 51 H 4.8938 -0.3675 2.8570 H 1 UNL1 0.1412 52 H 4.5677 -1.5608 1.5937 H 1 UNL1 0.1446 53 H 6.1030 1.0987 1.2987 H 1 UNL1 0.1504 54 H 6.7266 -0.5390 1.0839 H 1 UNL1 0.1487 55 H -2.0378 3.0527 -2.2687 H 1 UNL1 0.1485 56 H -1.0846 4.4786 -1.8570 H 1 UNL1 0.1503 57 H 1.4772 1.7736 2.7147 H 1 UNL1 0.1500 58 H 0.5392 0.4453 3.4654 H 1 UNL1 0.1514 59 H 2.8258 -2.0521 3.1972 H 1 UNL1 0.1526 60 H 1.0742 -1.8861 3.0061 H 1 UNL1 0.1581 61 H 2.0789 -2.2129 1.5934 H 1 UNL1 0.1494 62 H 6.3145 0.5514 -2.4701 H 1 UNL1 0.1566 63 H 7.3520 1.0132 -1.1171 H 1 UNL1 0.1551 64 H 7.1469 -0.6957 -1.5356 H 1 UNL1 0.1591 65 H -2.5617 2.7232 0.2275 H 1 UNL1 0.1504 66 H -1.6615 4.1945 0.5877 H 1 UNL1 0.1470 67 H -3.2159 5.5134 -0.9518 H 1 UNL1 0.1350 68 H -4.1173 4.0342 -1.2937 H 1 UNL1 0.1326 69 H -4.6216 3.7897 1.1970 H 1 UNL1 0.1381 70 H -3.7669 5.3031 1.5039 H 1 UNL1 0.1361 71 H -5.3907 6.5244 -0.0282 H 1 UNL1 0.1413 72 H -6.2510 5.0076 -0.3144 H 1 UNL1 0.1401 73 H -6.2325 5.7207 1.3016 H 1 UNL1 0.1405 @BOND 1 62 15 1 2 55 10 1 3 50 39 1 4 42 2 1 5 45 5 1 6 56 10 1 7 28 17 1 8 28 3 1 9 64 15 1 10 10 24 1 11 10 11 1 12 15 63 1 13 15 36 1 14 68 12 1 15 44 4 1 16 24 8 ar 17 24 9 ar 18 48 8 1 19 49 9 1 20 8 22 ar 21 9 23 ar 22 39 36 2 23 39 1 1 24 67 12 1 25 2 3 1 26 2 35 1 27 2 38 1 28 5 3 1 29 5 30 1 30 5 6 1 31 31 20 1 32 31 6 1 33 3 43 1 34 19 30 1 35 22 35 1 36 22 21 ar 37 23 21 ar 38 23 29 1 39 12 11 1 40 12 13 1 41 36 27 1 42 21 1 1 43 29 18 1 44 72 16 1 45 11 65 1 46 11 66 1 47 4 6 1 48 4 38 1 49 4 33 1 50 41 1 1 51 6 46 1 52 1 7 1 53 71 16 1 54 16 13 1 55 16 73 1 56 13 69 1 57 13 70 1 58 32 33 1 59 32 37 1 60 33 25 2 61 27 54 1 62 27 53 1 63 27 26 1 64 7 47 1 65 7 26 1 66 7 34 1 67 61 14 1 68 52 26 1 69 26 51 1 70 34 14 1 71 34 40 2 72 14 60 1 73 14 59 1 74 57 40 1 75 40 58 1