@MOLECULE (4as,5r,6s)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1h,3h-pyrano[3,4-c]pyran-6-yl 6-o-beta-d-glucopyranosyl-beta-d-glucopyranoside 68 71 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.0458 -0.9237 -0.7645 C.3 1 UNL1 -0.0529 2 C 2.7530 -0.9015 -1.6125 C.3 1 UNL1 -0.2067 3 C 1.6678 -0.1569 -0.8204 C.3 1 UNL1 0.3412 4 C 1.3536 2.0241 0.0624 C.3 1 UNL1 0.2892 5 C 1.7103 3.4580 -0.3845 C.3 1 UNL1 0.0261 6 C -0.8911 2.5530 0.5524 C.3 1 UNL1 0.0786 7 C 0.7449 4.4648 0.2685 C.3 1 UNL1 0.0709 8 C -0.7268 4.0254 0.1188 C.3 1 UNL1 0.0719 9 C -2.8827 -0.2833 0.0532 C.3 1 UNL1 0.2680 10 C -2.5052 -1.5809 0.8017 C.3 1 UNL1 0.0366 11 C -3.3867 -2.7579 0.3526 C.3 1 UNL1 0.0695 12 C -4.8756 -2.3686 0.3422 C.3 1 UNL1 0.0708 13 C -5.0716 -1.0745 -0.4718 C.3 1 UNL1 0.0473 14 C -2.2838 2.0122 0.2126 C.3 1 UNL1 -0.0474 15 C -6.5077 -0.5447 -0.3410 C.3 1 UNL1 -0.0112 16 H 3.6624 3.1868 -0.2100 H 1 UNL1 0.3343 17 H 1.7337 6.0249 -0.4351 H 1 UNL1 0.3389 18 H -1.4027 5.7197 0.8663 H 1 UNL1 0.3390 19 H -0.5552 -1.2509 0.5777 H 1 UNL1 0.3477 20 H -2.3553 -4.0355 1.4479 H 1 UNL1 0.3398 21 H -5.4361 -4.2338 0.0427 H 1 UNL1 0.3384 22 H -6.0075 1.2696 -0.9160 H 1 UNL1 0.3214 23 O 4.6341 -2.3953 2.5656 O.2 1 UNL1 -0.4740 24 C 5.1194 -1.8287 -1.3784 C.3 1 UNL1 -0.3339 25 C 6.3099 -1.8573 -0.4286 C.3 1 UNL1 -0.0210 26 O 2.9781 3.8038 0.1303 O.3 1 UNL1 -0.5529 27 O 0.8076 5.6948 -0.4233 O.3 1 UNL1 -0.5621 28 O -1.5320 4.7548 1.0168 O.3 1 UNL1 -0.5465 29 O -1.2046 -1.9716 0.4179 O.3 1 UNL1 -0.5741 30 O -3.3000 -3.8035 1.3001 O.3 1 UNL1 -0.5641 31 O -5.6172 -3.3491 -0.3502 O.3 1 UNL1 -0.5500 32 O -6.6726 0.5906 -1.1614 O.3 1 UNL1 -0.5386 33 O 2.1130 1.1783 -0.7702 O.3 1 UNL1 -0.4726 34 O -2.3248 0.7332 0.8363 O.3 1 UNL1 -0.3888 35 C 4.7749 -2.0474 1.4165 C.2 1 UNL1 0.6241 36 C 2.2392 -2.2727 -1.9274 C.2 1 UNL1 -0.1333 37 O 1.4904 -0.6302 0.5106 O.2 1 UNL1 -0.3993 38 O -0.0074 1.7704 -0.2358 O.3 1 UNL1 -0.4628 39 O 5.9722 -2.3712 0.8515 O.3 1 UNL1 -0.3954 40 O -4.2833 -0.0478 0.1026 O.3 1 UNL1 -0.4728 41 C 2.5269 -1.1790 1.1663 C.2 1 UNL1 0.2176 42 C 3.7458 -1.3707 0.6277 C.2 1 UNL1 -0.3545 43 C 1.8728 -2.6426 -3.1530 C.2 1 UNL1 -0.3082 44 H 4.4377 0.1303 -0.7236 H 1 UNL1 0.1558 45 H 2.9575 -0.3297 -2.5541 H 1 UNL1 0.1720 46 H 0.6355 -0.2232 -1.2308 H 1 UNL1 0.1621 47 H 4.7245 -2.8536 -1.5329 H 1 UNL1 0.1687 48 H 5.4197 -1.4690 -2.3786 H 1 UNL1 0.1542 49 H 1.5770 1.7984 1.1257 H 1 UNL1 0.1432 50 H 2.1887 -1.4546 2.1691 H 1 UNL1 0.1897 51 H 1.7214 3.5522 -1.4926 H 1 UNL1 0.1595 52 H -0.6681 2.4131 1.6351 H 1 UNL1 0.1571 53 H 1.0153 4.6472 1.3350 H 1 UNL1 0.1570 54 H -1.0877 4.2046 -0.9186 H 1 UNL1 0.1514 55 H 2.1777 -2.9482 -1.0717 H 1 UNL1 0.1629 56 H 7.0996 -2.5621 -0.7554 H 1 UNL1 0.1490 57 H 6.7495 -0.8555 -0.2699 H 1 UNL1 0.1316 58 H -2.5361 -0.2555 -0.9993 H 1 UNL1 0.1256 59 H -2.5330 -1.4364 1.9056 H 1 UNL1 0.1633 60 H -3.0545 -3.1578 -0.6340 H 1 UNL1 0.1544 61 H -3.0765 2.6233 0.6893 H 1 UNL1 0.1629 62 H -2.4568 1.9575 -0.8745 H 1 UNL1 0.1392 63 H -5.2730 -2.2832 1.3783 H 1 UNL1 0.1518 64 H -4.7928 -1.2134 -1.5391 H 1 UNL1 0.1484 65 H 1.4916 -3.6272 -3.3839 H 1 UNL1 0.1536 66 H 1.9191 -2.0026 -4.0203 H 1 UNL1 0.1448 67 H -7.2405 -1.2752 -0.7370 H 1 UNL1 0.1630 68 H -6.7569 -0.2787 0.7017 H 1 UNL1 0.1307 @BOND 1 66 43 1 2 65 43 1 3 43 36 2 4 45 2 1 5 48 24 1 6 36 2 1 7 36 55 1 8 2 3 1 9 2 1 1 10 64 13 1 11 47 24 1 12 51 5 1 13 24 1 1 14 24 25 1 15 46 3 1 16 32 22 1 17 32 15 1 18 58 9 1 19 54 8 1 20 62 14 1 21 3 33 1 22 3 37 1 23 33 4 1 24 1 44 1 25 1 42 1 26 56 25 1 27 67 15 1 28 60 11 1 29 13 15 1 30 13 40 1 31 13 12 1 32 17 27 1 33 25 57 1 34 25 39 1 35 27 7 1 36 5 4 1 37 5 26 1 38 5 7 1 39 31 21 1 40 31 12 1 41 15 68 1 42 38 4 1 43 38 6 1 44 16 26 1 45 9 40 1 46 9 10 1 47 9 34 1 48 4 49 1 49 8 7 1 50 8 6 1 51 8 28 1 52 14 6 1 53 14 61 1 54 14 34 1 55 7 53 1 56 12 11 1 57 12 63 1 58 11 10 1 59 11 30 1 60 29 19 1 61 29 10 1 62 37 41 1 63 6 52 1 64 42 41 2 65 42 35 1 66 10 59 1 67 39 35 1 68 18 28 1 69 41 50 1 70 30 20 1 71 35 23 2