@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 GASTEIGER @ATOM 1 O 0.4981 0.3226 1.7497 O.3 1 UNL11 -0.3648 2 O 0.1765 1.5791 -0.0693 O.3 1 UNL11 -0.4053 3 O 1.1610 2.8096 3.1512 O.3 1 UNL11 -0.5473 4 O 3.0514 4.0739 1.2621 O.3 1 UNL11 -0.5544 5 O 1.5092 4.7918 -1.1331 O.3 1 UNL11 -0.5362 6 O 0.1282 -3.1281 -1.4506 O.3 1 UNL11 -0.4357 7 O -1.1608 2.9702 -2.6640 O.3 1 UNL11 -0.5661 8 O 0.7347 1.8023 -2.8787 O.2 1 UNL11 -0.4484 9 C 2.6853 -2.3365 0.6474 C.3 1 UNL11 -0.1297 10 C 1.8311 -1.2741 -0.1058 C.3 1 UNL11 -0.0662 11 C 2.8413 -3.6149 -0.1889 C.3 1 UNL11 -0.2679 12 C 3.5560 -3.2864 -1.5059 C.3 1 UNL11 -0.2801 13 C 0.3606 -1.4221 0.1459 C.ar 1 UNL11 -0.1429 14 C 2.1057 -1.2620 -1.5802 C.2 1 UNL11 -0.2137 15 C 2.8807 -2.1499 -2.2115 C.2 1 UNL11 0.0358 16 C 2.1212 -2.6138 2.0159 C.2 1 UNL11 0.0726 17 C 1.4857 2.4441 1.8275 C.3 1 UNL11 0.0691 18 C 0.2466 1.6532 1.3537 C.3 1 UNL11 0.2937 19 C 1.7005 3.7390 1.0189 C.3 1 UNL11 0.0379 20 C 1.4776 3.5469 -0.4903 C.3 1 UNL11 0.0487 21 C -0.2861 -0.5960 1.0676 C.ar 1 UNL11 0.2721 22 C 0.1376 2.8248 -0.7220 C.3 1 UNL11 -0.0067 23 C -0.4641 -2.3473 -0.5130 C.ar 1 UNL11 0.3053 24 C -1.6441 -0.6786 1.3697 C.ar 1 UNL11 -0.3233 25 C 3.1359 -2.0665 -3.6813 C.3 1 UNL11 -0.4553 26 C -2.4194 -1.6220 0.6979 C.ar 1 UNL11 0.1203 27 C 2.5897 -1.6755 3.0821 C.3 1 UNL11 -0.4652 28 C -1.8332 -2.4584 -0.2521 C.ar 1 UNL11 -0.3671 29 C -3.8915 -1.7004 0.9639 C.3 1 UNL11 -0.2919 30 C 1.2670 -3.6037 2.2857 C.2 1 UNL11 -0.3914 31 C -0.0045 2.4407 -2.1881 C.2 1 UNL11 0.6302 32 C -4.6142 -0.6726 0.0773 C.3 1 UNL11 -0.2603 33 C -6.1252 -0.7022 0.3278 C.3 1 UNL11 -0.2751 34 C -6.8414 0.3157 -0.5700 C.3 1 UNL11 -0.2520 35 C -8.3484 0.3043 -0.3140 C.3 1 UNL11 -0.4406 36 H 3.7100 -1.8943 0.7654 H 1 UNL11 0.1417 37 H 2.1544 -0.2679 0.2931 H 1 UNL11 0.1566 38 H 3.4025 -4.3767 0.3791 H 1 UNL11 0.1319 39 H 1.8482 -4.0552 -0.4032 H 1 UNL11 0.1589 40 H 4.6157 -3.0239 -1.3122 H 1 UNL11 0.1405 41 H 3.5807 -4.1866 -2.1502 H 1 UNL11 0.1398 42 H 1.6089 -0.4506 -2.1132 H 1 UNL11 0.1629 43 H 2.4027 1.8082 1.8200 H 1 UNL11 0.1703 44 H -0.7175 2.0123 1.7637 H 1 UNL11 0.1410 45 H 1.0714 4.5650 1.4244 H 1 UNL11 0.1397 46 H 2.3302 2.9971 -0.9672 H 1 UNL11 0.1973 47 H -0.7369 3.4207 -0.3727 H 1 UNL11 0.1578 48 H -2.0798 -0.0216 2.1136 H 1 UNL11 0.1698 49 H 2.6202 -2.8780 -4.2131 H 1 UNL11 0.1513 50 H 2.7775 -1.1217 -4.1131 H 1 UNL11 0.1549 51 H 4.2058 -2.1436 -3.9116 H 1 UNL11 0.1459 52 H 3.6800 -1.7093 3.1992 H 1 UNL11 0.1495 53 H 2.3094 -0.6385 2.8382 H 1 UNL11 0.1681 54 H 2.1472 -1.8973 4.0615 H 1 UNL11 0.1521 55 H -2.4350 -3.1831 -0.7879 H 1 UNL11 0.1651 56 H -4.1111 -1.5057 2.0326 H 1 UNL11 0.1511 57 H -4.2819 -2.7177 0.7653 H 1 UNL11 0.1493 58 H 0.8913 -4.2919 1.5484 H 1 UNL11 0.1479 59 H 0.8632 -3.7907 3.2656 H 1 UNL11 0.1442 60 H 1.9515 3.1829 3.6002 H 1 UNL11 0.3356 61 H 3.3566 4.7480 0.6140 H 1 UNL11 0.3365 62 H -4.3978 -0.8792 -0.9883 H 1 UNL11 0.1428 63 H -4.2128 0.3402 0.2730 H 1 UNL11 0.1418 64 H 0.7551 5.3627 -0.8763 H 1 UNL11 0.3185 65 H -0.5280 -3.7084 -1.9113 H 1 UNL11 0.3132 66 H -6.3401 -0.4854 1.3905 H 1 UNL11 0.1364 67 H -6.5239 -1.7164 0.1395 H 1 UNL11 0.1368 68 H -6.6373 0.0912 -1.6342 H 1 UNL11 0.1346 69 H -6.4356 1.3294 -0.3921 H 1 UNL11 0.1331 70 H -1.3335 2.7630 -3.6155 H 1 UNL11 0.3594 71 H -8.5801 0.5554 0.7270 H 1 UNL11 0.1422 72 H -8.8652 1.0309 -0.9505 H 1 UNL11 0.1404 73 H -8.7824 -0.6805 -0.5199 H 1 UNL11 0.1428 @BOND 1 1 18 1 2 1 21 1 3 2 18 1 4 2 22 1 5 3 17 1 6 3 60 1 7 4 19 1 8 4 61 1 9 5 20 1 10 5 64 1 11 6 23 1 12 6 65 1 13 7 31 1 14 7 70 1 15 8 31 2 16 9 10 1 17 9 11 1 18 9 16 1 19 9 36 1 20 10 13 1 21 10 14 1 22 10 37 1 23 11 12 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 21 ar 30 13 23 ar 31 14 15 2 32 14 42 1 33 15 25 1 34 16 27 1 35 16 30 2 36 17 18 1 37 17 43 1 38 18 44 1 39 19 17 1 40 19 45 1 41 20 19 1 42 20 46 1 43 21 24 ar 44 22 20 1 45 22 31 1 46 22 47 1 47 23 28 ar 48 24 26 ar 49 24 48 1 50 25 49 1 51 25 50 1 52 25 51 1 53 26 28 ar 54 26 29 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 29 32 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 32 33 1 65 32 62 1 66 32 63 1 67 33 34 1 68 33 66 1 69 33 67 1 70 34 35 1 71 34 68 1 72 34 69 1 73 35 71 1 74 35 72 1 75 35 73 1