@MOLECULE 20-methyl-14-thia-1,5,7,10,12,20-hexaazatetracyclo[16.3.1.0~5,9~.0~8,13~]docosa-6,8,10,12,18(22)-pentaene-19,21-dione 43 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -3.2746 1.6625 -0.6394 S.3 1 UNL1 0.1156 2 O 3.4460 -0.9710 -0.7327 O.2 1 UNL1 -0.5537 3 O 1.6802 3.1989 -0.2867 O.2 1 UNL1 -0.4719 4 N 2.0835 -0.5785 1.0560 N.ar 1 UNL1 -0.4438 5 N 0.0516 -2.1225 -0.9080 N.ar 1 UNL1 -0.3178 6 N 2.5974 1.1482 -0.5067 N.ar 1 UNL1 -0.5072 7 N -0.5578 -0.0783 -1.7124 N.ar 1 UNL1 -0.3476 8 N -2.0350 -2.6402 0.3471 N.ar 1 UNL1 -0.4444 9 N -3.6205 -0.8215 0.2787 N.ar 1 UNL1 -0.4404 10 C 1.1700 -2.9287 1.1521 C.3 1 UNL1 -0.3289 11 C 2.3004 -1.9579 1.5240 C.3 1 UNL1 -0.0603 12 C 0.9709 -3.1164 -0.3642 C.3 1 UNL1 -0.0544 13 C 0.9655 1.5234 1.2605 C.ar 1 UNL1 -0.2556 14 C -0.0375 2.4354 1.8831 C.3 1 UNL1 -0.2388 15 C 1.1680 0.2499 1.6848 C.ar 1 UNL1 0.1024 16 C -1.4741 2.0778 1.4577 C.3 1 UNL1 -0.2590 17 C 2.7600 -0.1749 -0.1165 C.ar 1 UNL1 0.6936 18 C 1.7197 2.0670 0.1345 C.ar 1 UNL1 0.6062 19 C -1.2223 -1.8691 -0.4132 C.ar 1 UNL1 0.2180 20 C -1.7340 2.4438 -0.0016 C.3 1 UNL1 -0.3189 21 C -1.5841 -0.5566 -0.9019 C.ar 1 UNL1 -0.0988 22 C 0.4009 -1.0032 -1.6991 C.ar 1 UNL1 0.1396 23 C -2.8060 -0.0401 -0.4376 C.ar 1 UNL1 0.1700 24 C 3.2820 1.5922 -1.7304 C.3 1 UNL1 -0.2162 25 C -3.2334 -2.0878 0.6119 C.ar 1 UNL1 0.2281 26 H 1.3940 -3.9175 1.6065 H 1 UNL1 0.1669 27 H 0.2158 -2.6171 1.6260 H 1 UNL1 0.1740 28 H 3.2711 -2.3274 1.1017 H 1 UNL1 0.1811 29 H 2.4286 -1.9365 2.6322 H 1 UNL1 0.1490 30 H 1.9470 -3.0453 -0.9046 H 1 UNL1 0.1774 31 H 0.5451 -4.1312 -0.5660 H 1 UNL1 0.1676 32 H 0.1788 3.4942 1.6087 H 1 UNL1 0.1763 33 H 0.0419 2.4029 2.9893 H 1 UNL1 0.1473 34 H 0.6290 -0.1806 2.5383 H 1 UNL1 0.1769 35 H -1.6420 0.9993 1.6445 H 1 UNL1 0.1370 36 H -2.1928 2.6044 2.1190 H 1 UNL1 0.1510 37 H -1.8581 3.5363 -0.1261 H 1 UNL1 0.1713 38 H -0.8728 2.1680 -0.6468 H 1 UNL1 0.1906 39 H 1.3372 -0.9574 -2.2463 H 1 UNL1 0.2161 40 H 4.1135 0.9141 -1.9926 H 1 UNL1 0.1673 41 H 2.5677 1.6313 -2.5741 H 1 UNL1 0.1606 42 H 3.6893 2.6107 -1.5801 H 1 UNL1 0.1683 43 H -3.9576 -2.6912 1.1845 H 1 UNL1 0.2058 @BOND 1 41 24 1 2 39 22 1 3 40 24 1 4 24 42 1 5 24 6 1 6 7 22 ar 7 7 21 ar 8 22 5 ar 9 5 19 ar 10 5 12 1 11 30 12 1 12 21 23 ar 13 21 19 ar 14 2 17 2 15 38 20 1 16 1 23 1 17 1 20 1 18 31 12 1 19 6 17 ar 20 6 18 ar 21 23 9 ar 22 19 8 ar 23 12 10 1 24 3 18 2 25 37 20 1 26 17 4 ar 27 20 16 1 28 18 13 ar 29 9 25 ar 30 8 25 ar 31 25 43 1 32 4 11 1 33 4 15 ar 34 28 11 1 35 10 11 1 36 10 26 1 37 10 27 1 38 13 15 ar 39 13 14 1 40 16 35 1 41 16 14 1 42 16 36 1 43 11 29 1 44 32 14 1 45 15 34 1 46 14 33 1