@MOLECULE cirsimarin 58 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.3918 0.3247 -0.5664 O.3 1 UNL1 -0.4570 2 O 7.2241 2.5237 -0.6216 O.3 1 UNL1 -0.5464 3 O 8.3363 -0.0073 0.2469 O.3 1 UNL1 -0.5590 4 O 3.9030 -1.5707 0.5309 O.3 1 UNL1 -0.3838 5 O 6.3915 -1.2756 2.0130 O.3 1 UNL1 -0.5529 6 O 3.2801 2.5785 -1.8578 O.3 1 UNL1 -0.5340 7 O -2.1219 -0.1857 0.3718 O.2 1 UNL1 -0.2651 8 O -7.4966 1.0486 0.2326 O.3 1 UNL1 -0.2850 9 O -5.4588 2.8650 1.1893 O.3 1 UNL1 -0.2848 10 O -6.6516 -1.3793 -0.7191 O.3 1 UNL1 -0.4470 11 O -4.6397 -3.0428 -1.0882 O.2 1 UNL1 -0.5408 12 C 6.6126 1.2543 -0.6922 C.3 1 UNL1 0.0732 13 C 7.0222 0.4188 0.5386 C.3 1 UNL1 0.0707 14 C 5.0997 1.5516 -0.6652 C.3 1 UNL1 0.0450 15 C 6.1094 -0.8098 0.7120 C.3 1 UNL1 0.0320 16 C 4.6330 -0.3652 0.6443 C.3 1 UNL1 0.2675 17 C 4.6101 2.1382 -1.9963 C.3 1 UNL1 -0.0106 18 C 2.5455 -1.4289 0.3941 C.ar 1 UNL1 0.2865 19 C 1.9639 -2.2453 -0.5815 C.ar 1 UNL1 -0.2371 20 C 1.7841 -0.6088 1.2296 C.ar 1 UNL1 -0.2784 21 C -0.2013 -1.4224 0.1116 C.ar 1 UNL1 -0.1350 22 C 0.5821 -2.2346 -0.7188 C.ar 1 UNL1 -0.0563 23 C 0.4016 -0.6157 1.0836 C.ar 1 UNL1 -0.0420 24 C -1.6533 -1.4054 -0.0469 C.ar 1 UNL1 0.3154 25 C -4.3685 -0.8914 -0.1959 C.ar 1 UNL1 -0.4718 26 C -3.4665 0.0566 0.3033 C.ar 1 UNL1 0.3552 27 C -2.4472 -2.3858 -0.5203 C.ar 1 UNL1 -0.4341 28 C -3.8854 -2.1885 -0.6413 C.ar 1 UNL1 0.5598 29 C -5.7339 -0.5377 -0.2452 C.ar 1 UNL1 0.3995 30 C -3.8526 1.3058 0.7579 C.ar 1 UNL1 -0.4129 31 C -6.1654 0.7298 0.1881 C.ar 1 UNL1 -0.1269 32 C -5.2226 1.6356 0.6999 C.ar 1 UNL1 0.3326 33 C -8.0992 1.1134 -1.0611 C.3 1 UNL1 -0.2157 34 C -6.8040 3.3292 1.2607 C.3 1 UNL1 -0.1916 35 H 6.9307 0.7515 -1.6331 H 1 UNL1 0.1519 36 H 7.0500 1.0354 1.4673 H 1 UNL1 0.1550 37 H 4.8278 2.2161 0.1854 H 1 UNL1 0.1551 38 H 6.3361 -1.6057 -0.0313 H 1 UNL1 0.1631 39 H 4.2976 0.2332 1.5145 H 1 UNL1 0.1334 40 H 4.6749 1.4041 -2.8193 H 1 UNL1 0.1315 41 H 5.1710 3.0591 -2.2551 H 1 UNL1 0.1664 42 H 8.2008 2.4179 -0.5437 H 1 UNL1 0.3382 43 H 8.6602 -0.6026 0.9601 H 1 UNL1 0.3389 44 H 5.8837 -2.0964 2.2007 H 1 UNL1 0.3366 45 H 2.7004 1.8270 -1.6052 H 1 UNL1 0.3227 46 H 2.5942 -2.8650 -1.2161 H 1 UNL1 0.1797 47 H 2.2527 0.0130 1.9870 H 1 UNL1 0.1705 48 H 0.1089 -2.8543 -1.4844 H 1 UNL1 0.1677 49 H -0.2142 0.0116 1.7345 H 1 UNL1 0.1728 50 H -2.0651 -3.3575 -0.8240 H 1 UNL1 0.2001 51 H -3.1343 2.0215 1.1465 H 1 UNL1 0.2013 52 H -6.2077 -2.2668 -0.9998 H 1 UNL1 0.3864 53 H -8.1564 0.1128 -1.5059 H 1 UNL1 0.1521 54 H -7.5604 1.7995 -1.7180 H 1 UNL1 0.1257 55 H -9.1041 1.4862 -0.8352 H 1 UNL1 0.1401 56 H -7.2265 3.4433 0.2583 H 1 UNL1 0.1425 57 H -6.6783 4.3041 1.7497 H 1 UNL1 0.1460 58 H -7.4186 2.6595 1.8735 H 1 UNL1 0.1529 @BOND 1 40 17 1 2 41 17 1 3 17 6 1 4 17 14 1 5 6 45 1 6 54 33 1 7 35 12 1 8 53 33 1 9 48 22 1 10 46 19 1 11 11 28 2 12 33 55 1 13 33 8 1 14 52 10 1 15 50 27 1 16 10 29 1 17 22 19 ar 18 22 21 ar 19 12 14 1 20 12 2 1 21 12 13 1 22 14 1 1 23 14 37 1 24 28 27 ar 25 28 25 ar 26 2 42 1 27 19 18 ar 28 1 16 1 29 27 24 ar 30 29 25 ar 31 29 31 ar 32 25 26 ar 33 24 21 1 34 24 7 ar 35 38 15 1 36 21 23 ar 37 31 8 1 38 31 32 ar 39 3 13 1 40 3 43 1 41 56 34 1 42 26 7 ar 43 26 30 ar 44 18 4 1 45 18 20 ar 46 4 16 1 47 13 15 1 48 13 36 1 49 16 15 1 50 16 39 1 51 32 30 ar 52 32 9 1 53 15 5 1 54 30 51 1 55 23 20 ar 56 23 49 1 57 9 34 1 58 20 47 1 59 34 57 1 60 34 58 1 61 5 44 1