@MOLECULE kaempferol 3-o-rutinose 72 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.3760 2.3085 -0.9847 C.3 1 UNL1 0.2315 2 C 1.2223 3.5576 -1.2913 C.3 1 UNL1 0.0302 3 C 0.9982 -3.3104 0.6520 C.3 1 UNL1 0.0365 4 C 2.6287 3.1444 -1.7644 C.3 1 UNL1 0.0724 5 C 0.4919 -3.3876 -0.7970 C.3 1 UNL1 0.0487 6 C 2.2553 -2.4092 0.7075 C.3 1 UNL1 0.2597 7 C 3.2461 2.0610 -0.8554 C.3 1 UNL1 0.0676 8 C 2.2456 0.9028 -0.6580 C.3 1 UNL1 0.0770 9 C 1.6312 -3.8025 -1.7503 C.3 1 UNL1 0.0402 10 C 2.8637 -2.8901 -1.5542 C.3 1 UNL1 0.1294 11 C -4.3887 -1.0576 1.1425 C.ar 1 UNL1 -0.4159 12 C -5.7951 -0.5664 -0.8205 C.ar 1 UNL1 -0.4909 13 C 0.3199 2.2010 2.4082 C.ar 1 UNL1 0.0099 14 C -0.0725 -0.1690 2.7920 C.ar 1 UNL1 -0.0119 15 C 0.9888 -0.2136 3.6828 C.ar 1 UNL1 -0.2817 16 C 1.3897 2.1763 3.2970 C.ar 1 UNL1 -0.3441 17 C 2.7321 -0.0959 0.3973 C.3 1 UNL1 -0.0466 18 C 4.0929 -3.4308 -2.2664 C.3 1 UNL1 -0.4655 19 H -0.3222 4.2544 -2.3208 H 1 UNL1 0.3480 20 H 2.2007 -4.8827 0.7331 H 1 UNL1 0.3308 21 H -0.3813 -5.1001 -0.3305 H 1 UNL1 0.3340 22 H 3.1577 5.0131 -2.1339 H 1 UNL1 0.3406 23 H -4.4141 1.7772 -2.5249 H 1 UNL1 0.3872 24 H 4.9819 2.1798 -1.7825 H 1 UNL1 0.3389 25 H 0.3211 -3.9338 -3.2178 H 1 UNL1 0.3345 26 H -7.1312 -2.3916 0.2067 H 1 UNL1 0.3376 27 H 3.2153 1.6996 4.9321 H 1 UNL1 0.3310 28 C -4.8824 0.4190 -1.2096 C.ar 1 UNL1 0.4794 29 C -0.4076 1.0331 2.1477 C.ar 1 UNL1 -0.1337 30 C -5.5234 -1.2828 0.3475 C.ar 1 UNL1 0.4350 31 C 1.7090 0.9653 3.9153 C.ar 1 UNL1 0.3232 32 O -2.8649 2.3539 -1.8722 O.2 1 UNL1 -0.5300 33 O 0.6626 4.2599 -2.3805 O.3 1 UNL1 -0.5614 34 O 1.3317 -4.6013 1.1031 O.3 1 UNL1 -0.5453 35 O -0.5500 -4.3248 -0.9140 O.3 1 UNL1 -0.5513 36 O 3.5114 4.2408 -1.6387 O.3 1 UNL1 -0.5685 37 O -5.1540 1.0936 -2.3255 O.3 1 UNL1 -0.4553 38 O 4.3556 1.4753 -1.4992 O.3 1 UNL1 -0.5522 39 O 1.2318 -3.5835 -3.0878 O.3 1 UNL1 -0.5500 40 O -6.3463 -2.2504 0.7973 O.3 1 UNL1 -0.4519 41 O 2.7453 0.8436 4.7800 O.3 1 UNL1 -0.4704 42 O -0.7168 2.8076 -0.2256 O.3 1 UNL1 -0.3049 43 O 1.7791 -1.1506 0.3252 O.3 1 UNL1 -0.4323 44 C -1.6236 1.8203 0.0678 C.ar 1 UNL1 -0.1155 45 C -2.7538 1.6936 -0.8491 C.ar 1 UNL1 0.5219 46 C -1.4907 1.0516 1.1783 C.ar 1 UNL1 0.2828 47 C -3.7188 0.6887 -0.4483 C.ar 1 UNL1 -0.4883 48 C -3.5154 -0.0661 0.7164 C.ar 1 UNL1 0.3758 49 O -2.4346 0.1198 1.5309 O.2 1 UNL1 -0.2548 50 O 1.0658 1.4501 -0.0960 O.3 1 UNL1 -0.4282 51 O 3.2287 -2.8956 -0.1745 O.3 1 UNL1 -0.4665 52 H 0.0253 1.7541 -1.8792 H 1 UNL1 0.1465 53 H 1.2679 4.2509 -0.4212 H 1 UNL1 0.1602 54 H 0.2028 -2.9813 1.3552 H 1 UNL1 0.1698 55 H 2.6157 2.8269 -2.8333 H 1 UNL1 0.1562 56 H 0.0219 -2.4275 -1.1206 H 1 UNL1 0.1763 57 H 2.7768 -2.4001 1.6863 H 1 UNL1 0.1467 58 H 3.5816 2.4988 0.1102 H 1 UNL1 0.1467 59 H 2.0149 0.3873 -1.6179 H 1 UNL1 0.1557 60 H 1.8830 -4.8780 -1.6407 H 1 UNL1 0.1320 61 H 2.6290 -1.8469 -1.8646 H 1 UNL1 0.1497 62 H -4.2135 -1.6370 2.0432 H 1 UNL1 0.2046 63 H -6.6768 -0.7521 -1.4217 H 1 UNL1 0.1931 64 H 3.7554 -0.4477 0.1687 H 1 UNL1 0.1581 65 H 2.6804 0.3191 1.4211 H 1 UNL1 0.1437 66 H 0.0495 3.1361 1.9085 H 1 UNL1 0.1734 67 H -0.6460 -1.0756 2.5827 H 1 UNL1 0.1658 68 H 1.2687 -1.1302 4.1960 H 1 UNL1 0.1815 69 H 1.9586 3.0765 3.4990 H 1 UNL1 0.1665 70 H 3.8745 -3.5967 -3.3313 H 1 UNL1 0.1717 71 H 4.9324 -2.7269 -2.1970 H 1 UNL1 0.1599 72 H 4.4300 -4.3809 -1.8356 H 1 UNL1 0.1553 @BOND 1 70 18 1 2 25 39 1 3 39 9 1 4 55 4 1 5 23 37 1 6 33 19 1 7 33 2 1 8 37 28 1 9 18 71 1 10 18 72 1 11 18 10 1 12 22 36 1 13 52 1 1 14 32 45 2 15 61 10 1 16 24 38 1 17 4 36 1 18 4 2 1 19 4 7 1 20 9 60 1 21 9 10 1 22 9 5 1 23 59 8 1 24 10 51 1 25 38 7 1 26 63 12 1 27 2 1 1 28 2 53 1 29 28 12 ar 30 28 47 ar 31 56 5 1 32 1 42 1 33 1 50 1 34 35 5 1 35 35 21 1 36 7 8 1 37 7 58 1 38 45 47 ar 39 45 44 ar 40 12 30 ar 41 5 3 1 42 8 50 1 43 8 17 1 44 47 48 ar 45 42 44 1 46 51 6 1 47 44 46 ar 48 64 17 1 49 26 40 1 50 43 17 1 51 43 6 1 52 30 40 1 53 30 11 ar 54 17 65 1 55 3 6 1 56 3 34 1 57 3 54 1 58 6 57 1 59 48 11 ar 60 48 49 ar 61 20 34 1 62 11 62 1 63 46 49 ar 64 46 29 1 65 66 13 1 66 29 13 ar 67 29 14 ar 68 13 16 ar 69 67 14 1 70 14 15 ar 71 16 69 1 72 16 31 ar 73 15 31 ar 74 15 68 1 75 31 41 1 76 41 27 1