@MOLECULE 3-acetyl-5-hydroxylmethyl-7-hydroxycoumarin 27 28 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.2741 -1.9122 0.1257 O.2 1 UNL1 -0.3705 2 O 0.7039 3.1263 0.6848 O.3 1 UNL1 -0.5205 3 O 4.3921 -1.2951 -0.0628 O.3 1 UNL1 -0.4497 4 O -2.3956 -2.3383 0.2759 O.2 1 UNL1 -0.4099 5 O -3.3427 1.7174 -0.1884 O.2 1 UNL1 -0.4683 6 C 0.5906 0.3260 -0.0965 C.ar 1 UNL1 -0.3007 7 C 1.7479 1.1348 -0.1733 C.ar 1 UNL1 0.1077 8 C 0.7610 -1.0696 0.0186 C.ar 1 UNL1 0.3888 9 C -0.7489 0.8241 -0.1428 C.ar 1 UNL1 0.1318 10 C -1.8075 -0.0281 -0.0537 C.ar 1 UNL1 -0.4137 11 C 3.0047 0.5663 -0.1641 C.ar 1 UNL1 -0.3362 12 C 2.0243 -1.6777 0.0334 C.ar 1 UNL1 -0.4338 13 C 1.6261 2.6323 -0.2613 C.3 1 UNL1 -0.0298 14 C 3.1247 -0.8380 -0.0650 C.ar 1 UNL1 0.3915 15 C -1.6114 -1.4454 0.1237 C.ar 1 UNL1 0.6154 16 C -3.1830 0.5198 -0.1317 C.2 1 UNL1 0.5315 17 C -4.3375 -0.4257 -0.1518 C.3 1 UNL1 -0.5372 18 H -0.9184 1.9110 -0.2562 H 1 UNL1 0.2079 19 H 3.9127 1.1625 -0.2270 H 1 UNL1 0.1870 20 H 2.1085 -2.7559 0.1195 H 1 UNL1 0.1963 21 H 2.5949 3.1509 -0.1256 H 1 UNL1 0.1349 22 H 1.1870 2.9510 -1.2322 H 1 UNL1 0.1666 23 H -4.4006 -1.0065 0.7828 H 1 UNL1 0.1902 24 H -4.2562 -1.1612 -0.9663 H 1 UNL1 0.1845 25 H -5.2915 0.1085 -0.2745 H 1 UNL1 0.1775 26 H 0.9753 2.8810 1.5953 H 1 UNL1 0.3193 27 H 4.4435 -2.2840 0.0134 H 1 UNL1 0.3395 @BOND 1 22 13 1 2 24 17 1 3 25 17 1 4 13 7 1 5 13 21 1 6 13 2 1 7 18 9 1 8 19 11 1 9 5 16 2 10 7 11 ar 11 7 6 ar 12 11 14 ar 13 17 16 1 14 17 23 1 15 9 6 ar 16 9 10 ar 17 16 10 1 18 6 8 ar 19 14 3 1 20 14 12 ar 21 3 27 1 22 10 15 ar 23 8 12 ar 24 8 1 ar 25 12 20 1 26 15 1 ar 27 15 4 2 28 2 26 1