@MOLECULE 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl 3-o-(carboxyacetyl)-beta-d-glucopyranoside 61 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5176 -2.8322 -1.2438 O.3 1 UNL1111111 -0.4259 2 O 2.3166 -1.3599 0.1121 O.3 1 UNL1111111 -0.4129 3 O 0.0559 -0.5961 -0.9278 O.3 1 UNL1111111 -0.3881 4 O 1.5809 -4.7392 -0.9846 O.3 1 UNL1111111 -0.5339 5 O 2.1981 -0.8312 -2.5973 O.3 1 UNL1111111 -0.5203 6 O -1.8636 -4.1016 1.2293 O.3 1 UNL1111111 -0.5549 7 O -2.2688 1.9837 0.0479 O.2 1 UNL1111111 -0.2162 8 O 4.0420 -2.2880 1.2164 O.2 1 UNL1111111 -0.4867 9 O -4.6892 -2.1082 0.1051 O.3 1 UNL1111111 -0.4616 10 O 4.9081 0.9211 0.9234 O.3 1 UNL1111111 -0.5629 11 O -6.7136 2.0639 1.3714 O.3 1 UNL1111111 -0.4548 12 O 5.0084 0.7653 3.1490 O.2 1 UNL1111111 -0.4670 13 O 0.6646 5.8360 -0.8096 O.3 1 UNL1111111 -0.4226 14 O 3.1281 4.9313 -0.7449 O.3 1 UNL1111111 -0.4156 15 C 2.3030 -2.4609 -0.7997 C.3 1 UNL1111111 0.0288 16 C 1.5177 -3.6137 -0.1366 C.3 1 UNL1111111 0.0513 17 C 1.5815 -1.9622 -2.0632 C.3 1 UNL1111111 0.0736 18 C 0.0273 -3.2613 -0.0018 C.3 1 UNL1111111 0.0517 19 C 0.0759 -1.7084 -1.8080 C.3 1 UNL1111111 0.2714 20 C -0.8339 -4.4835 0.3475 C.3 1 UNL1111111 -0.0083 21 C -1.1548 -0.0626 -0.6014 C.ar 1 UNL1111111 0.1668 22 C 3.2601 -1.3849 1.0885 C.2 1 UNL1111111 0.6223 23 C -1.1250 1.3222 -0.3458 C.ar 1 UNL1111111 0.0517 24 C -2.3093 -0.8056 -0.4574 C.ar 1 UNL1111111 -0.2158 25 C 3.1098 -0.1716 1.9578 C.3 1 UNL1111111 -0.4296 26 C -3.4672 -0.1277 0.0227 C.ar 1 UNL1111111 -0.2292 27 C -3.4049 1.2594 0.2485 C.ar 1 UNL1111111 0.3078 28 C -0.0208 2.2330 -0.4501 C.ar 1 UNL1111111 0.0136 29 C -4.6886 -0.7707 0.3008 C.ar 1 UNL1111111 0.3842 30 C -4.4964 2.0010 0.6985 C.ar 1 UNL1111111 -0.3870 31 C 4.4240 0.5268 2.1300 C.2 1 UNL1111111 0.6589 32 C -0.2613 3.6180 -0.5801 C.ar 1 UNL1111111 -0.2501 33 C 1.3002 1.7650 -0.4172 C.ar 1 UNL1111111 -0.1664 34 C -5.8107 -0.0800 0.7539 C.ar 1 UNL1111111 -0.4963 35 C -5.6830 1.3048 0.9387 C.ar 1 UNL1111111 0.3963 36 C 0.8091 4.4937 -0.6809 C.ar 1 UNL1111111 0.1951 37 C 2.3774 2.6440 -0.5189 C.ar 1 UNL1111111 -0.2513 38 C 2.1406 4.0084 -0.6500 C.ar 1 UNL1111111 0.1895 39 H 3.3498 -2.7565 -1.0384 H 1 UNL1111111 0.1610 40 H 1.9526 -3.8651 0.8577 H 1 UNL1111111 0.1434 41 H 1.6862 -2.7298 -2.8745 H 1 UNL1111111 0.1779 42 H -0.1068 -2.4399 0.7439 H 1 UNL1111111 0.1653 43 H -0.5252 -1.5085 -2.7190 H 1 UNL1111111 0.1560 44 H -0.2741 -5.2442 0.9212 H 1 UNL1111111 0.1524 45 H -1.2591 -4.9507 -0.5611 H 1 UNL1111111 0.1456 46 H 2.4628 -5.1640 -0.9337 H 1 UNL1111111 0.3192 47 H 2.1288 -0.0681 -1.9697 H 1 UNL1111111 0.3389 48 H -2.4954 -3.4882 0.7951 H 1 UNL1111111 0.3281 49 H -2.3718 -1.8630 -0.6915 H 1 UNL1111111 0.1934 50 H 2.3479 0.5426 1.5466 H 1 UNL1111111 0.2296 51 H 2.7107 -0.4796 2.9575 H 1 UNL1111111 0.2189 52 H -4.4325 3.0720 0.8630 H 1 UNL1111111 0.2013 53 H -1.2828 3.9910 -0.6043 H 1 UNL1111111 0.1754 54 H 1.5004 0.6987 -0.2952 H 1 UNL1111111 0.1776 55 H -6.7418 -0.5885 0.9566 H 1 UNL1111111 0.1744 56 H 3.3963 2.2596 -0.4931 H 1 UNL1111111 0.1722 57 H -5.5707 -2.5180 0.2993 H 1 UNL1111111 0.3370 58 H 5.8191 1.3112 0.9730 H 1 UNL1111111 0.3625 59 H -7.5357 1.5368 1.5312 H 1 UNL1111111 0.3316 60 H -0.2919 6.0946 -0.8080 H 1 UNL1111111 0.3175 61 H 4.0193 4.4995 -0.6936 H 1 UNL1111111 0.3151 @BOND 1 1 18 1 2 1 19 1 3 2 15 1 4 2 22 1 5 3 19 1 6 3 21 1 7 4 16 1 8 4 46 1 9 5 17 1 10 5 47 1 11 6 20 1 12 6 48 1 13 7 23 ar 14 7 27 ar 15 8 22 2 16 9 29 1 17 9 57 1 18 10 31 1 19 10 58 1 20 11 35 1 21 11 59 1 22 12 31 2 23 13 36 1 24 13 60 1 25 14 38 1 26 14 61 1 27 15 16 1 28 15 17 1 29 15 39 1 30 16 18 1 31 16 40 1 32 17 19 1 33 17 41 1 34 18 20 1 35 18 42 1 36 19 43 1 37 20 44 1 38 20 45 1 39 21 23 ar 40 21 24 ar 41 22 25 1 42 23 28 1 43 24 26 ar 44 24 49 1 45 25 31 1 46 25 50 1 47 25 51 1 48 26 27 ar 49 26 29 ar 50 27 30 ar 51 28 32 ar 52 28 33 ar 53 29 34 ar 54 30 35 ar 55 30 52 1 56 32 36 ar 57 32 53 1 58 33 37 ar 59 33 54 1 60 34 35 ar 61 34 55 1 62 36 38 ar 63 37 38 ar 64 37 56 1