@MOLECULE quercetin acetate 57 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.6760 1.0601 -0.1125 O.2 1 UNL1 -0.2311 2 O 0.5960 -2.3510 -0.1748 O.3 1 UNL1 -0.3596 3 O -4.5862 -1.7443 -0.5541 O.3 1 UNL1 -0.4440 4 O -4.8266 3.0230 -0.4261 O.3 1 UNL1 -0.4258 5 O -2.1005 -2.7783 -0.3185 O.2 1 UNL1 -0.4679 6 O 4.9083 -0.2786 -1.2204 O.3 1 UNL1 -0.3788 7 O 5.4865 1.6292 0.5151 O.3 1 UNL1 -0.3907 8 O 0.8779 -2.1861 2.0623 O.2 1 UNL1 -0.4647 9 O -4.1063 -2.4979 1.5170 O.2 1 UNL1 -0.4491 10 O -6.8881 2.2894 0.1805 O.2 1 UNL1 -0.4504 11 O 4.5380 -2.3487 -0.3947 O.2 1 UNL1 -0.4956 12 O 5.1390 3.8547 0.3038 O.2 1 UNL1 -0.4665 13 C -2.5701 -0.4625 -0.2714 C.ar 1 UNL1 -0.3973 14 C -2.0180 0.8233 -0.2019 C.ar 1 UNL1 0.3306 15 C 0.1704 -0.0208 -0.0675 C.ar 1 UNL1 0.2051 16 C -0.2728 -1.2949 -0.1395 C.ar 1 UNL1 -0.0375 17 C 1.5455 0.4476 0.0625 C.ar 1 UNL1 -0.0473 18 C -1.7009 -1.6378 -0.2487 C.ar 1 UNL1 0.5158 19 C -3.9708 -0.5510 -0.3722 C.ar 1 UNL1 0.4372 20 C -2.7884 1.9835 -0.2317 C.ar 1 UNL1 -0.3776 21 C -4.1754 1.8284 -0.3435 C.ar 1 UNL1 0.3854 22 C -4.7880 0.5793 -0.4193 C.ar 1 UNL1 -0.3965 23 C 2.5657 -0.2119 -0.6316 C.ar 1 UNL1 -0.1442 24 C 1.8295 1.5442 0.8828 C.ar 1 UNL1 -0.0827 25 C 3.8691 0.2439 -0.4876 C.ar 1 UNL1 0.1390 26 C 4.1598 1.3335 0.3494 C.ar 1 UNL1 0.1993 27 C 3.1398 1.9935 1.0287 C.ar 1 UNL1 -0.2015 28 C 1.1014 -2.7752 1.0448 C.2 1 UNL1 0.6281 29 C -4.4123 -2.7593 0.3935 C.2 1 UNL1 0.6797 30 C -6.1708 3.1805 -0.1632 C.2 1 UNL1 0.6402 31 C 1.9244 -3.9856 0.8067 C.3 1 UNL1 -0.5161 32 C 5.1877 -1.6151 -1.0859 C.2 1 UNL1 0.6374 33 C -4.7728 -4.0471 -0.2460 C.3 1 UNL1 -0.5025 34 C 5.8970 2.9423 0.4656 C.2 1 UNL1 0.6260 35 C -6.4961 4.6172 -0.3712 C.3 1 UNL1 -0.5104 36 C 6.3733 -1.9346 -1.9249 C.3 1 UNL1 -0.5102 37 C 7.3738 2.9648 0.6367 C.3 1 UNL1 -0.5090 38 H -2.3353 2.9688 -0.1745 H 1 UNL1 0.1992 39 H -5.8681 0.4596 -0.4987 H 1 UNL1 0.2160 40 H 2.3478 -1.0709 -1.2713 H 1 UNL1 0.1943 41 H 1.0212 2.0458 1.4212 H 1 UNL1 0.1780 42 H 3.3659 2.8513 1.6625 H 1 UNL1 0.1856 43 H 2.9750 -3.7033 0.5978 H 1 UNL1 0.2088 44 H 1.9287 -4.6373 1.6939 H 1 UNL1 0.1850 45 H 1.5742 -4.5750 -0.0551 H 1 UNL1 0.1872 46 H -5.4510 -3.9247 -1.1045 H 1 UNL1 0.1850 47 H -5.2369 -4.7349 0.4763 H 1 UNL1 0.1809 48 H -3.8524 -4.5319 -0.6309 H 1 UNL1 0.2065 49 H -7.3243 4.7268 -1.0909 H 1 UNL1 0.1894 50 H -6.8212 5.0799 0.5759 H 1 UNL1 0.1909 51 H -5.6431 5.2042 -0.7506 H 1 UNL1 0.1912 52 H 6.8037 -1.0459 -2.4152 H 1 UNL1 0.1887 53 H 7.1660 -2.3960 -1.3134 H 1 UNL1 0.1881 54 H 6.1066 -2.6553 -2.7157 H 1 UNL1 0.1893 55 H 7.7532 2.0799 1.1743 H 1 UNL1 0.1905 56 H 7.6894 3.8628 1.1923 H 1 UNL1 0.1890 57 H 7.8767 2.9874 -0.3448 H 1 UNL1 0.1897 @BOND 1 54 36 1 2 52 36 1 3 36 53 1 4 36 32 1 5 40 23 1 6 6 32 1 7 6 25 1 8 46 33 1 9 49 35 1 10 32 11 2 11 51 35 1 12 23 25 ar 13 23 17 ar 14 48 33 1 15 3 19 1 16 3 29 1 17 39 22 1 18 25 26 ar 19 4 21 1 20 4 30 1 21 22 19 ar 22 22 21 ar 23 19 13 ar 24 35 30 1 25 35 50 1 26 57 37 1 27 21 20 ar 28 5 18 2 29 13 18 ar 30 13 14 ar 31 18 16 ar 32 33 29 1 33 33 47 1 34 20 14 ar 35 20 38 1 36 14 1 ar 37 2 16 1 38 2 28 1 39 30 10 2 40 16 15 ar 41 1 15 ar 42 15 17 1 43 45 31 1 44 17 24 ar 45 12 34 2 46 26 7 1 47 26 27 ar 48 29 9 2 49 34 7 1 50 34 37 1 51 43 31 1 52 37 55 1 53 37 56 1 54 31 28 1 55 31 44 1 56 24 27 ar 57 24 41 1 58 27 42 1 59 28 8 2