@MOLECULE kaempferol 3-o-rutinose 72 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.3625 -1.3778 0.4579 O.3 1 UNL1 -0.4493 2 O 1.9620 -0.0915 1.0044 O.3 1 UNL1 -0.3998 3 O 3.5423 1.0074 2.1032 O.3 1 UNL1 -0.4740 4 O 1.9405 -3.5588 2.1370 O.3 1 UNL1 -0.5629 5 O 1.9553 -4.6035 -0.6314 O.3 1 UNL1 -0.5416 6 O -1.6995 -1.6475 -1.3390 O.3 1 UNL1 -0.2744 7 O 0.9099 -2.3281 -1.8143 O.3 1 UNL1 -0.5349 8 O 4.2951 -1.3681 -0.4547 O.3 1 UNL1 -0.5613 9 O 5.4921 1.1311 -1.5916 O.3 1 UNL1 -0.5397 10 O 3.8617 2.8401 0.1746 O.3 1 UNL1 -0.5862 11 O -2.9637 1.6516 -0.5259 O.2 1 UNL1 -0.2485 12 O -4.1314 -2.2476 -0.0903 O.2 1 UNL1 -0.5328 13 O -6.4727 -1.3792 0.7779 O.3 1 UNL1 -0.4591 14 O -6.9956 3.3119 1.0442 O.3 1 UNL1 -0.4540 15 O 2.9120 2.4864 -2.3021 O.3 1 UNL1 -0.5256 16 C 0.4600 -1.8774 1.4962 C.3 1 UNL1 0.0708 17 C 1.5017 -2.8866 0.9723 C.3 1 UNL1 0.0392 18 C 0.9016 -3.9077 -0.0160 C.3 1 UNL1 0.0392 19 C 0.0620 -3.1725 -1.0799 C.3 1 UNL1 0.0412 20 C 3.9471 -0.0295 -0.1588 C.3 1 UNL1 0.0207 21 C 3.3418 -0.1214 1.2630 C.3 1 UNL1 0.2794 22 C 5.1993 0.8546 -0.2525 C.3 1 UNL1 0.0455 23 C 5.0081 2.1279 0.5898 C.3 1 UNL1 0.0500 24 C -1.0113 -2.3652 -0.3277 C.3 1 UNL1 0.2307 25 C 1.1256 -0.5966 2.0333 C.3 1 UNL1 -0.0488 26 C 4.8024 1.6554 2.0477 C.3 1 UNL1 0.1016 27 C 4.6618 2.8223 3.0134 C.3 1 UNL1 -0.4633 28 C -2.5182 -0.6777 -0.8219 C.ar 1 UNL1 -0.0956 29 C -2.1312 0.6200 -0.8861 C.ar 1 UNL1 0.2621 30 C -3.8074 -1.0814 -0.2674 C.ar 1 UNL1 0.5196 31 C -4.6637 0.0340 0.0891 C.ar 1 UNL1 -0.4916 32 C -4.2109 1.3533 -0.0593 C.ar 1 UNL1 0.3740 33 C -0.8418 1.1504 -1.2960 C.ar 1 UNL1 -0.1366 34 C -5.9720 -0.1581 0.5963 C.ar 1 UNL1 0.4784 35 C -4.9861 2.4615 0.2597 C.ar 1 UNL1 -0.4203 36 C -0.1252 0.5417 -2.3365 C.ar 1 UNL1 -0.0149 37 C -0.3042 2.2444 -0.6049 C.ar 1 UNL1 -0.0135 38 C -6.7923 0.9245 0.9281 C.ar 1 UNL1 -0.4926 39 C -6.2763 2.2104 0.7494 C.ar 1 UNL1 0.4339 40 C 1.1370 1.0080 -2.6791 C.ar 1 UNL1 -0.2811 41 C 0.9594 2.7185 -0.9288 C.ar 1 UNL1 -0.3305 42 C 1.6645 2.0833 -1.9572 C.ar 1 UNL1 0.3317 43 H -0.1843 -2.3479 2.2747 H 1 UNL1 0.1484 44 H 2.3834 -2.3845 0.5068 H 1 UNL1 0.1622 45 H 0.3321 -4.7084 0.5051 H 1 UNL1 0.1621 46 H -0.3613 -3.8556 -1.8477 H 1 UNL1 0.1757 47 H 3.1682 0.2940 -0.8951 H 1 UNL1 0.1635 48 H 3.6680 -1.0205 1.8280 H 1 UNL1 0.1500 49 H 6.1128 0.2953 0.0724 H 1 UNL1 0.1677 50 H 5.8353 2.8540 0.4572 H 1 UNL1 0.1666 51 H -1.7215 -2.9538 0.2857 H 1 UNL1 0.1462 52 H 1.6654 -0.7856 2.9752 H 1 UNL1 0.1481 53 H 0.3779 0.2079 2.1839 H 1 UNL1 0.1583 54 H 5.5918 0.9433 2.3713 H 1 UNL1 0.1294 55 H 3.9500 3.5719 2.6379 H 1 UNL1 0.1701 56 H 5.6204 3.3241 3.1814 H 1 UNL1 0.1548 57 H 4.2799 2.4823 3.9862 H 1 UNL1 0.1654 58 H 2.5154 -4.3147 1.8809 H 1 UNL1 0.3376 59 H 2.4224 -4.0051 -1.2645 H 1 UNL1 0.3375 60 H 1.1277 -1.5169 -1.2871 H 1 UNL1 0.3405 61 H 4.7802 -1.4020 -1.3117 H 1 UNL1 0.3426 62 H 4.7514 1.6077 -2.0355 H 1 UNL1 0.3394 63 H 3.0497 2.4195 0.5751 H 1 UNL1 0.3588 64 H -4.6227 3.4762 0.1344 H 1 UNL1 0.2043 65 H -0.5553 -0.3125 -2.8732 H 1 UNL1 0.1851 66 H -0.8753 2.7186 0.1962 H 1 UNL1 0.1632 67 H -7.7905 0.7488 1.3095 H 1 UNL1 0.1921 68 H 1.7102 0.5549 -3.4846 H 1 UNL1 0.1843 69 H 1.3872 3.5689 -0.4058 H 1 UNL1 0.1707 70 H -5.7830 -2.0947 0.5148 H 1 UNL1 0.3877 71 H -7.9050 3.0967 1.3776 H 1 UNL1 0.3368 72 H 3.3586 2.9672 -1.5406 H 1 UNL1 0.3659 @BOND 1 68 40 1 2 65 36 1 3 40 36 ar 4 40 42 ar 5 36 33 ar 6 15 42 1 7 15 72 1 8 62 9 1 9 42 41 ar 10 46 19 1 11 7 60 1 12 7 19 1 13 9 22 1 14 6 28 1 15 6 24 1 16 61 8 1 17 33 29 1 18 33 37 ar 19 59 5 1 20 19 24 1 21 19 18 1 22 41 37 ar 23 41 69 1 24 47 20 1 25 29 28 ar 26 29 11 ar 27 28 30 ar 28 5 18 1 29 37 66 1 30 11 32 ar 31 8 20 1 32 24 51 1 33 24 1 1 34 30 12 2 35 30 31 ar 36 22 20 1 37 22 49 1 38 22 23 1 39 20 21 1 40 32 31 ar 41 32 35 ar 42 18 45 1 43 18 17 1 44 31 34 ar 45 64 35 1 46 10 63 1 47 10 23 1 48 35 39 ar 49 50 23 1 50 1 16 1 51 44 17 1 52 70 13 1 53 23 26 1 54 34 13 1 55 34 38 ar 56 39 38 ar 57 39 14 1 58 38 67 1 59 17 16 1 60 17 4 1 61 2 21 1 62 2 25 1 63 14 71 1 64 21 48 1 65 21 3 1 66 16 25 1 67 16 43 1 68 58 4 1 69 25 53 1 70 25 52 1 71 26 3 1 72 26 54 1 73 26 27 1 74 55 27 1 75 27 56 1 76 27 57 1