@MOLECULE pterocellin a 37 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.8429 3.7445 0.0963 O.2 1 UNL1 -0.3288 2 O -2.9202 -2.4295 -0.2155 O.3 1 UNL1 -0.2950 3 O -4.6223 -0.0899 0.1096 O.2 1 UNL1 -0.4670 4 N -0.5730 0.2463 -0.0076 N.ar 1 UNL1 -0.2561 5 N 3.1618 0.5149 -0.1536 N.ar 1 UNL1 -0.3388 6 C 0.7926 0.6229 -0.0494 C.ar 1 UNL1 0.0710 7 C 1.9571 -1.6332 -0.0639 C.3 1 UNL1 -0.2987 8 C 3.2917 -2.3904 0.1341 C.3 1 UNL1 -0.0233 9 C 1.9804 -0.1356 -0.0888 C.ar 1 UNL1 0.1656 10 C 0.8777 2.0419 -0.0308 C.ar 1 UNL1 -0.1655 11 C -1.3941 1.3842 0.0453 C.ar 1 UNL1 0.0559 12 C -0.4986 2.6023 0.0459 C.2 1 UNL1 0.4443 13 C 3.9835 -1.9830 1.4371 C.3 1 UNL1 -0.4579 14 C 4.2269 -2.2161 -1.0643 C.3 1 UNL1 -0.4585 15 C -1.1442 -1.0115 -0.0919 C.ar 1 UNL1 -0.0663 16 C 2.0938 2.6823 -0.0811 C.ar 1 UNL1 -0.1404 17 C -2.7399 1.3116 0.0795 C.ar 1 UNL1 -0.2875 18 C 3.2295 1.8526 -0.1544 C.ar 1 UNL1 0.0175 19 C -2.5075 -1.1445 -0.0734 C.ar 1 UNL1 0.0334 20 C -3.4154 0.0127 0.0458 C.ar 1 UNL1 0.4362 21 C -4.2984 -2.7041 0.0240 C.3 1 UNL1 -0.1878 22 H 1.2763 -1.9582 0.7580 H 1 UNL1 0.1589 23 H 1.5068 -1.9888 -1.0203 H 1 UNL1 0.1629 24 H 3.0273 -3.4788 0.2096 H 1 UNL1 0.1254 25 H 3.3013 -2.0298 2.2910 H 1 UNL1 0.1396 26 H 4.3697 -0.9565 1.3793 H 1 UNL1 0.1653 27 H 4.8367 -2.6347 1.6517 H 1 UNL1 0.1411 28 H 5.1309 -2.8228 -0.9516 H 1 UNL1 0.1401 29 H 3.7434 -2.5030 -2.0023 H 1 UNL1 0.1385 30 H 4.5512 -1.1711 -1.1678 H 1 UNL1 0.1701 31 H -0.4901 -1.8798 -0.1796 H 1 UNL1 0.1912 32 H 2.1767 3.7676 -0.0671 H 1 UNL1 0.1859 33 H -3.3714 2.1997 0.1288 H 1 UNL1 0.2064 34 H 4.2412 2.2735 -0.2133 H 1 UNL1 0.1812 35 H -4.9224 -2.2500 -0.7547 H 1 UNL1 0.1527 36 H -4.6103 -2.3591 1.0148 H 1 UNL1 0.1461 37 H -4.3186 -3.7994 -0.0399 H 1 UNL1 0.1426 @BOND 1 29 14 1 2 30 14 1 3 14 28 1 4 14 8 1 5 23 7 1 6 35 21 1 7 2 19 1 8 2 21 1 9 34 18 1 10 31 15 1 11 18 5 ar 12 18 16 ar 13 5 9 ar 14 15 19 ar 15 15 4 ar 16 9 7 1 17 9 6 ar 18 16 32 1 19 16 10 ar 20 19 20 ar 21 7 8 1 22 7 22 1 23 6 10 ar 24 6 4 1 25 37 21 1 26 10 12 1 27 4 11 ar 28 21 36 1 29 11 12 1 30 11 17 ar 31 20 17 ar 32 20 3 2 33 12 1 2 34 17 33 1 35 8 24 1 36 8 13 1 37 26 13 1 38 13 27 1 39 13 25 1