@MOLECULE [(1r,4r)-1-(beta-d-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl]methyl benzoate 62 66 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.0472 2.5608 1.7453 O.3 1 UNL1 -0.4195 2 O 2.1380 1.3438 -0.0677 O.3 1 UNL1 -0.3943 3 O -2.6150 3.4629 -0.0924 O.3 1 UNL1 -0.5446 4 O -2.0515 -0.5054 -0.5452 O.3 1 UNL1 -0.4303 5 O -1.6289 1.0439 2.1120 O.2 1 UNL1 -0.4077 6 O 1.8908 -0.8683 0.1897 O.3 1 UNL1 -0.4791 7 O 4.6204 0.8989 -1.4387 O.3 1 UNL1 -0.5577 8 O 5.9028 -1.4298 -0.2800 O.3 1 UNL1 -0.5570 9 O 4.0581 -3.6533 -0.4726 O.3 1 UNL1 -0.5528 10 O -1.8983 -2.6387 0.1354 O.2 1 UNL1 -0.5110 11 O 1.9651 -2.5132 2.3365 O.3 1 UNL1 -0.5310 12 C 0.8942 1.8609 -0.3364 C.3 1 UNL1 0.2074 13 C -0.4843 1.1331 -0.0665 C.3 1 UNL1 -0.1846 14 C -1.0187 2.0349 -1.2482 C.3 1 UNL1 -0.1303 15 C 0.6881 3.0959 0.6244 C.3 1 UNL1 0.2731 16 C 0.4474 2.1424 -1.7891 C.3 1 UNL1 -0.3569 17 C -1.4135 3.4569 -0.8097 C.3 1 UNL1 0.1538 18 C -0.2614 4.1248 -0.0182 C.3 1 UNL1 -0.4003 19 C -0.8410 1.5100 1.3435 C.2 1 UNL1 0.5721 20 C -0.6477 -0.3443 -0.3228 C.3 1 UNL1 -0.0005 21 C 1.9592 3.6757 1.1915 C.3 1 UNL1 -0.4685 22 C 2.5015 0.1050 -0.6313 C.3 1 UNL1 0.2799 23 C 4.0347 0.0814 -0.4476 C.3 1 UNL1 0.0323 24 C 4.5693 -1.3284 -0.7341 C.3 1 UNL1 0.0646 25 C 2.2790 -2.2135 -0.0460 C.3 1 UNL1 0.0554 26 C 3.8046 -2.3818 0.0898 C.3 1 UNL1 0.0814 27 C -2.5885 -1.7012 -0.1792 C.2 1 UNL1 0.6221 28 C 1.5510 -2.9821 1.0741 C.3 1 UNL1 -0.0200 29 C -4.0560 -1.6486 -0.2669 C.ar 1 UNL1 -0.1472 30 C -4.7615 -2.8544 -0.2456 C.ar 1 UNL1 -0.0810 31 C -4.7305 -0.4288 -0.3435 C.ar 1 UNL1 -0.0657 32 C -6.1517 -2.8363 -0.3109 C.ar 1 UNL1 -0.1800 33 C -6.1221 -0.4188 -0.4097 C.ar 1 UNL1 -0.1779 34 C -6.8297 -1.6198 -0.3949 C.ar 1 UNL1 -0.0978 35 H -2.5179 3.0830 0.8068 H 1 UNL1 0.3307 36 H 4.3811 1.8384 -1.2873 H 1 UNL1 0.3319 37 H 6.4559 -0.7424 -0.7124 H 1 UNL1 0.3356 38 H 5.0156 -3.8621 -0.3913 H 1 UNL1 0.3366 39 H 1.8003 -1.5456 2.3967 H 1 UNL1 0.3253 40 H -1.7690 1.5544 -1.8835 H 1 UNL1 0.1779 41 H 0.7119 1.3629 -2.5088 H 1 UNL1 0.1583 42 H 0.7491 3.0951 -2.2232 H 1 UNL1 0.1568 43 H -1.6876 4.0700 -1.7030 H 1 UNL1 0.1481 44 H 0.3031 4.8138 -0.6688 H 1 UNL1 0.1614 45 H -0.6947 4.7657 0.7795 H 1 UNL1 0.1867 46 H -0.1394 -0.6917 -1.2390 H 1 UNL1 0.1409 47 H -0.3192 -0.9613 0.5425 H 1 UNL1 0.1779 48 H 2.5122 2.9157 1.7701 H 1 UNL1 0.1833 49 H 1.7515 4.5043 1.8832 H 1 UNL1 0.1689 50 H 2.6270 4.0411 0.4041 H 1 UNL1 0.1567 51 H 2.1598 -0.0034 -1.6776 H 1 UNL1 0.1262 52 H 4.3338 0.4415 0.5624 H 1 UNL1 0.1641 53 H 4.5516 -1.5592 -1.8239 H 1 UNL1 0.1507 54 H 1.9298 -2.5269 -1.0538 H 1 UNL1 0.1425 55 H 4.1334 -2.3756 1.1564 H 1 UNL1 0.1704 56 H 0.4496 -2.8955 0.9892 H 1 UNL1 0.1516 57 H 1.8448 -4.0503 1.0728 H 1 UNL1 0.1623 58 H -4.2193 -3.7999 -0.1703 H 1 UNL1 0.1696 59 H -4.1734 0.5123 -0.3435 H 1 UNL1 0.1762 60 H -6.7093 -3.7705 -0.2925 H 1 UNL1 0.1558 61 H -6.6546 0.5290 -0.4675 H 1 UNL1 0.1585 62 H -7.9177 -1.6091 -0.4455 H 1 UNL1 0.1485 @BOND 1 41 16 1 2 42 16 1 3 40 14 1 4 53 24 1 5 16 14 1 6 16 12 1 7 43 17 1 8 51 22 1 9 7 36 1 10 7 23 1 11 14 17 1 12 14 13 1 13 46 20 1 14 54 25 1 15 17 3 1 16 17 18 1 17 24 23 1 18 24 8 1 19 24 26 1 20 37 8 1 21 44 18 1 22 22 23 1 23 22 2 1 24 22 6 1 25 4 20 1 26 4 27 1 27 9 38 1 28 9 26 1 29 61 33 1 30 23 52 1 31 62 34 1 32 33 34 ar 33 33 31 ar 34 34 32 ar 35 31 59 1 36 31 29 ar 37 12 2 1 38 12 13 1 39 12 15 1 40 20 13 1 41 20 47 1 42 32 60 1 43 32 30 ar 44 29 30 ar 45 29 27 1 46 30 58 1 47 27 10 2 48 3 35 1 49 13 19 1 50 25 26 1 51 25 6 1 52 25 28 1 53 18 15 1 54 18 45 1 55 26 55 1 56 50 21 1 57 15 21 1 58 15 1 1 59 56 28 1 60 57 28 1 61 28 11 1 62 21 48 1 63 21 49 1 64 19 1 1 65 19 5 2 66 11 39 1