@MOLECULE (1r)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9h-xanthen-2-yl)-d-glucitol 48 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.2652 -0.5491 -0.7976 O.3 1 UNL1 -0.4276 2 O -2.9204 -1.1643 1.9957 O.3 1 UNL1 -0.5704 3 O -5.2646 1.0257 2.3446 O.3 1 UNL1 -0.5629 4 O -6.6376 0.3804 -0.0734 O.3 1 UNL1 -0.5582 5 O -3.8231 -0.0049 -3.4655 O.3 1 UNL1 -0.5285 6 O -0.4331 1.9702 0.1952 O.3 1 UNL1 -0.4856 7 O 2.7602 -1.6301 -0.0175 O.2 1 UNL1 -0.2502 8 O -1.7559 -2.5854 0.0618 O.3 1 UNL1 -0.4304 9 O 2.1468 2.4269 0.1673 O.2 1 UNL1 -0.5465 10 O 7.2316 1.5504 -0.0459 O.3 1 UNL1 -0.4180 11 O 7.4484 -1.0465 -0.1502 O.3 1 UNL1 -0.4020 12 C -3.2800 0.1120 1.5107 C.3 1 UNL1 0.0779 13 C -4.8130 0.1432 1.3386 C.3 1 UNL1 0.0789 14 C -2.5680 0.2614 0.1464 C.3 1 UNL1 0.1356 15 C -5.2547 0.6802 -0.0382 C.3 1 UNL1 0.0386 16 C -4.5386 -0.0679 -1.1739 C.3 1 UNL1 0.0029 17 C -1.1682 -0.2430 0.1367 C.ar 1 UNL1 -0.3746 18 C -4.3474 0.7974 -2.4309 C.3 1 UNL1 -0.0479 19 C -0.1106 0.6759 0.1435 C.ar 1 UNL1 0.4718 20 C -0.8430 -1.6139 0.0898 C.ar 1 UNL1 0.4828 21 C 1.2407 0.2644 0.0983 C.ar 1 UNL1 -0.5007 22 C 1.4948 -1.1161 0.0377 C.ar 1 UNL1 0.3893 23 C 0.4904 -2.0676 0.0297 C.ar 1 UNL1 -0.4415 24 C 2.3305 1.2169 0.1092 C.ar 1 UNL1 0.5583 25 C 3.6688 0.6302 0.0432 C.ar 1 UNL1 -0.2680 26 C 3.8119 -0.7528 -0.0166 C.ar 1 UNL1 0.2840 27 C 4.8172 1.4399 0.0358 C.ar 1 UNL1 -0.1359 28 C 5.0662 -1.3767 -0.0828 C.ar 1 UNL1 -0.3734 29 C 6.0653 0.8530 -0.0308 C.ar 1 UNL1 0.1231 30 C 6.1917 -0.5649 -0.0893 C.ar 1 UNL1 0.2932 31 H -2.9377 0.8911 2.2310 H 1 UNL1 0.1611 32 H -5.2603 -0.8634 1.5198 H 1 UNL1 0.1565 33 H -2.6115 1.3326 -0.1786 H 1 UNL1 0.1545 34 H -5.1298 1.7835 -0.0955 H 1 UNL1 0.1416 35 H -5.0776 -1.0159 -1.4275 H 1 UNL1 0.1758 36 H -3.6605 1.6452 -2.2547 H 1 UNL1 0.1304 37 H -5.3023 1.1678 -2.8417 H 1 UNL1 0.1395 38 H -3.2134 -1.2841 2.9218 H 1 UNL1 0.3352 39 H -6.2358 1.1545 2.2659 H 1 UNL1 0.3368 40 H -7.0484 0.6872 -0.9059 H 1 UNL1 0.3254 41 H 0.7028 -3.1318 -0.0144 H 1 UNL1 0.2060 42 H -3.0336 -0.4912 -3.1286 H 1 UNL1 0.3305 43 H 0.4153 2.5563 0.2002 H 1 UNL1 0.3965 44 H -2.6823 -2.2325 0.2458 H 1 UNL1 0.3743 45 H 4.6949 2.5254 0.0826 H 1 UNL1 0.1881 46 H 5.1341 -2.4595 -0.1272 H 1 UNL1 0.1899 47 H 7.0617 2.5269 -0.0061 H 1 UNL1 0.3196 48 H 7.4614 -2.0403 -0.1914 H 1 UNL1 0.3241 @BOND 1 5 42 1 2 5 18 1 3 37 18 1 4 18 36 1 5 18 16 1 6 35 16 1 7 16 1 1 8 16 15 1 9 40 4 1 10 1 14 1 11 48 11 1 12 33 14 1 13 11 30 1 14 46 28 1 15 34 15 1 16 30 28 ar 17 30 29 ar 18 28 26 ar 19 4 15 1 20 10 29 1 21 10 47 1 22 15 13 1 23 29 27 ar 24 7 26 ar 25 7 22 ar 26 26 25 ar 27 41 23 1 28 23 22 ar 29 23 20 ar 30 27 25 ar 31 27 45 1 32 22 21 ar 33 25 24 ar 34 8 20 1 35 8 44 1 36 20 17 ar 37 21 24 ar 38 21 19 ar 39 24 9 2 40 17 19 ar 41 17 14 1 42 19 6 1 43 14 12 1 44 6 43 1 45 13 12 1 46 13 32 1 47 13 3 1 48 12 2 1 49 12 31 1 50 2 38 1 51 39 3 1