@MOLECULE (3beta)-30-hydroxy-11,30-dioxoolean-12-en-3-yl beta-d-glucopyranosiduronic acid 100 105 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.0732 0.3825 0.4063 C.3 1 UNL1 -0.2715 2 C -2.0380 1.5979 0.3122 C.3 1 UNL1 0.0860 3 C 0.4020 0.7024 0.8157 C.3 1 UNL1 0.1114 4 C -3.3563 1.1026 -0.4249 C.3 1 UNL1 0.0242 5 C 0.8938 1.7892 -0.1860 C.3 1 UNL1 -0.1514 6 C -5.4330 -0.3385 0.2829 C.3 1 UNL1 -0.1584 7 C -6.3000 0.9365 0.2133 C.3 1 UNL1 0.0907 8 C 3.1694 0.7527 -0.3157 C.3 1 UNL1 0.1089 9 C -7.1240 -1.6260 -1.1494 C.3 1 UNL1 0.0155 10 C 5.4869 0.3302 -0.7249 C.3 1 UNL1 0.2684 11 C 6.8251 1.0442 -0.4118 C.3 1 UNL1 0.0628 12 C 8.0537 0.1285 -0.5192 C.3 1 UNL1 0.1059 13 C 6.4378 -1.8308 -0.5324 C.3 1 UNL1 -0.0133 14 C 7.7885 -1.3028 -0.0062 C.3 1 UNL1 0.0635 15 C -2.4023 2.1264 1.7094 C.3 1 UNL1 -0.4751 16 C 0.5166 1.1000 2.2880 C.3 1 UNL1 -0.4595 17 C -3.0365 0.5342 -1.8271 C.3 1 UNL1 -0.4608 18 C 2.7764 2.9758 -1.3671 C.3 1 UNL1 -0.4703 19 C 2.8765 2.8271 1.1158 C.3 1 UNL1 -0.4482 20 C -6.2630 1.6372 1.5844 C.3 1 UNL1 -0.4697 21 C -7.2634 -2.4921 -2.4076 C.3 1 UNL1 -0.4585 22 H 6.5570 2.8373 -1.2108 H 1 UNL1 0.3260 23 H 9.8563 0.2316 0.2808 H 1 UNL1 0.3297 24 H 8.6664 -3.0200 -0.4484 H 1 UNL1 0.3475 25 O -1.1142 -1.4148 2.0007 O.2 1 UNL1 -0.4694 26 O -7.0573 -2.9058 0.9509 O.2 1 UNL1 -0.5116 27 O 5.1278 -3.4864 0.7515 O.2 1 UNL1 -0.4238 28 C -1.3983 2.7490 -0.4906 C.3 1 UNL1 -0.2976 29 C 0.0348 3.0521 -0.0440 C.3 1 UNL1 -0.2723 30 C 1.2450 -0.5779 0.5809 C.3 1 UNL1 -0.3087 31 C -4.3222 2.2926 -0.6070 C.3 1 UNL1 -0.2870 32 C -5.7667 1.8714 -0.8839 C.3 1 UNL1 -0.2917 33 C -5.6453 -1.2866 -0.9143 C.3 1 UNL1 -0.2844 34 C 2.7455 -0.3146 0.6881 C.3 1 UNL1 -0.3155 35 C -7.7734 0.5674 -0.0725 C.3 1 UNL1 -0.3036 36 C -7.9436 -0.3345 -1.2956 C.3 1 UNL1 -0.2784 37 O -8.9917 -2.6467 -0.1068 O.3 1 UNL1 -0.5695 38 O 6.9907 1.9927 -1.4495 O.3 1 UNL1 -0.5470 39 O 9.0065 0.7208 0.3423 O.3 1 UNL1 -0.5451 40 O 8.8532 -2.0578 -0.5367 O.3 1 UNL1 -0.5661 41 O 7.0689 -4.0580 -0.1835 O.3 1 UNL1 -0.6173 42 C -7.6512 -2.4409 0.0147 C.2 1 UNL1 0.6278 43 C 6.0763 -3.1581 0.1054 C.2 1 UNL1 0.6127 44 O 4.5371 1.1017 -0.0651 O.3 1 UNL1 -0.4123 45 C -1.7312 -0.6874 1.2579 C.2 1 UNL1 0.4878 46 H -9.3732 -3.1903 0.6241 H 1 UNL1 0.3522 47 H 6.9268 -4.9558 0.1999 H 1 UNL1 0.3695 48 O 5.4131 -0.9631 -0.1149 O.3 1 UNL1 -0.4175 49 C -3.1872 -0.8500 1.1072 C.2 1 UNL1 -0.3821 50 C 2.4122 2.1007 -0.1469 C.3 1 UNL1 0.0637 51 C -3.9585 -0.0351 0.3696 C.2 1 UNL1 0.0991 52 H -0.9960 -0.0587 -0.6262 H 1 UNL1 0.1644 53 H 0.7040 1.3706 -1.2120 H 1 UNL1 0.1322 54 H -5.7438 -0.8980 1.2104 H 1 UNL1 0.1751 55 H -1.3940 2.5108 -1.5717 H 1 UNL1 0.1365 56 H -2.0139 3.6626 -0.3899 H 1 UNL1 0.1374 57 H 0.0508 3.4241 0.9964 H 1 UNL1 0.1447 58 H 0.4444 3.8760 -0.6569 H 1 UNL1 0.1336 59 H -3.5994 -1.6957 1.6620 H 1 UNL1 0.1886 60 H 0.9591 -1.3507 1.3279 H 1 UNL1 0.1820 61 H 1.0113 -1.0197 -0.4032 H 1 UNL1 0.1292 62 H -4.3072 2.9446 0.2889 H 1 UNL1 0.1485 63 H -3.9625 2.9326 -1.4358 H 1 UNL1 0.1368 64 H 3.0641 0.3796 -1.3571 H 1 UNL1 0.1132 65 H -1.5215 2.5257 2.2255 H 1 UNL1 0.1613 66 H -3.1295 2.9438 1.6643 H 1 UNL1 0.1416 67 H -2.8243 1.3464 2.3530 H 1 UNL1 0.1580 68 H -0.1457 0.4915 2.9185 H 1 UNL1 0.1662 69 H 1.5310 0.9366 2.6730 H 1 UNL1 0.1509 70 H 0.2768 2.1530 2.4596 H 1 UNL1 0.1388 71 H -5.8376 1.3733 -1.8683 H 1 UNL1 0.1382 72 H -6.4064 2.7705 -0.9592 H 1 UNL1 0.1352 73 H -2.6164 -0.4768 -1.7762 H 1 UNL1 0.1527 74 H -3.9405 0.4785 -2.4448 H 1 UNL1 0.1483 75 H -2.3236 1.1654 -2.3692 H 1 UNL1 0.1507 76 H -5.2321 -0.8347 -1.8360 H 1 UNL1 0.1504 77 H -5.0651 -2.2173 -0.7407 H 1 UNL1 0.1619 78 H 3.3087 -1.2568 0.5148 H 1 UNL1 0.1708 79 H 3.0307 -0.0115 1.7136 H 1 UNL1 0.1586 80 H -8.2083 0.0664 0.8155 H 1 UNL1 0.1481 81 H -8.3651 1.4925 -0.2053 H 1 UNL1 0.1423 82 H 2.4174 4.0024 -1.2447 H 1 UNL1 0.1457 83 H 3.8635 3.0276 -1.4953 H 1 UNL1 0.1500 84 H 2.3512 2.5837 -2.2949 H 1 UNL1 0.1383 85 H 2.8433 2.1751 1.9962 H 1 UNL1 0.1572 86 H 3.9176 3.1602 1.0174 H 1 UNL1 0.1505 87 H 2.2626 3.7071 1.3262 H 1 UNL1 0.1395 88 H -5.2325 1.8116 1.9169 H 1 UNL1 0.1569 89 H -6.7709 2.6052 1.5515 H 1 UNL1 0.1435 90 H -6.7477 1.0327 2.3591 H 1 UNL1 0.1496 91 H -7.6352 0.1996 -2.2140 H 1 UNL1 0.1443 92 H -9.0164 -0.5784 -1.4374 H 1 UNL1 0.1579 93 H 5.2782 0.2270 -1.8092 H 1 UNL1 0.1249 94 H -6.6815 -3.4188 -2.3307 H 1 UNL1 0.1569 95 H -8.3105 -2.7753 -2.5834 H 1 UNL1 0.1654 96 H -6.9152 -1.9593 -3.2994 H 1 UNL1 0.1532 97 H 6.7951 1.5463 0.5834 H 1 UNL1 0.1689 98 H 8.4600 0.1194 -1.5589 H 1 UNL1 0.1604 99 H 6.4483 -1.9345 -1.6452 H 1 UNL1 0.1673 100 H 7.8399 -1.3406 1.1063 H 1 UNL1 0.1574 @BOND 1 96 21 1 2 95 21 1 3 74 17 1 4 21 94 1 5 21 9 1 6 75 17 1 7 84 18 1 8 91 36 1 9 71 32 1 10 76 33 1 11 17 73 1 12 17 4 1 13 93 10 1 14 99 13 1 15 55 28 1 16 98 12 1 17 83 18 1 18 38 22 1 19 38 11 1 20 92 36 1 21 63 31 1 22 18 82 1 23 18 50 1 24 64 8 1 25 36 9 1 26 36 35 1 27 53 5 1 28 9 33 1 29 9 42 1 30 72 32 1 31 33 77 1 32 33 6 1 33 32 31 1 34 32 7 1 35 10 11 1 36 10 48 1 37 10 44 1 38 58 29 1 39 52 1 1 40 31 4 1 41 31 62 1 42 40 24 1 43 40 14 1 44 13 48 1 45 13 14 1 46 13 43 1 47 12 11 1 48 12 14 1 49 12 39 1 50 28 56 1 51 28 29 1 52 28 2 1 53 4 2 1 54 4 51 1 55 11 97 1 56 61 30 1 57 8 50 1 58 8 44 1 59 8 34 1 60 81 35 1 61 5 50 1 62 5 29 1 63 5 3 1 64 41 43 1 65 41 47 1 66 50 19 1 67 37 42 1 68 37 46 1 69 35 7 1 70 35 80 1 71 29 57 1 72 14 100 1 73 42 26 2 74 43 27 2 75 7 6 1 76 7 20 1 77 23 39 1 78 6 51 1 79 6 54 1 80 2 1 1 81 2 15 1 82 51 49 2 83 1 3 1 84 1 45 1 85 78 34 1 86 30 34 1 87 30 3 1 88 30 60 1 89 34 79 1 90 3 16 1 91 86 19 1 92 49 45 1 93 49 59 1 94 19 87 1 95 19 85 1 96 45 25 2 97 89 20 1 98 20 88 1 99 20 90 1 100 66 15 1 101 15 65 1 102 15 67 1 103 16 70 1 104 16 69 1 105 16 68 1