@MOLECULE chimmitecan 50 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.4783 -0.9864 0.7161 O.3 1 UNL1 -0.3730 2 O -3.9284 2.2382 0.3830 O.3 1 UNL1 -0.5164 3 O -2.0469 -3.3299 0.1819 O.2 1 UNL1 -0.5176 4 O -6.2534 1.0159 1.1295 O.2 1 UNL1 -0.4550 5 O 6.9024 1.6070 0.2748 O.3 1 UNL1 -0.4616 6 N -0.7720 -1.4714 0.1094 N.ar 1 UNL1 -0.4087 7 N 1.4058 1.3692 0.0825 N.ar 1 UNL1 -0.2997 8 C -4.2316 0.9880 -0.1816 C.3 1 UNL1 0.1798 9 C -2.9933 0.1416 -0.0445 C.ar 1 UNL1 0.0960 10 C -0.6232 -0.0874 0.0593 C.ar 1 UNL1 0.2157 11 C -3.1548 -1.2128 0.0407 C.ar 1 UNL1 -0.2767 12 C 0.5284 -2.1846 0.1916 C.3 1 UNL1 -0.0655 13 C 1.5291 -1.0666 0.1817 C.ar 1 UNL1 -0.1000 14 C 0.8229 0.1978 0.1054 C.ar 1 UNL1 0.1154 15 C -1.7069 0.7407 -0.0239 C.ar 1 UNL1 -0.2571 16 C -2.0235 -2.1185 0.1217 C.ar 1 UNL1 0.5896 17 C -4.6044 1.1510 -1.6668 C.3 1 UNL1 -0.2888 18 C -4.5124 -1.8149 0.0713 C.3 1 UNL1 -0.0037 19 C -5.3961 0.3589 0.5984 C.2 1 UNL1 0.5414 20 C 2.8856 -1.0674 0.2270 C.ar 1 UNL1 -0.1133 21 C 3.5665 0.1932 0.2068 C.ar 1 UNL1 -0.0155 22 C 2.7866 1.3823 0.1382 C.ar 1 UNL1 0.0744 23 C -5.8216 2.0479 -1.8550 C.3 1 UNL1 -0.4424 24 C 4.9793 0.2926 0.2502 C.ar 1 UNL1 -0.0939 25 C 3.4146 2.6603 0.1229 C.ar 1 UNL1 -0.0687 26 C 5.5453 1.5570 0.2315 C.ar 1 UNL1 0.2586 27 C 5.8466 -0.9252 0.3068 C.3 1 UNL1 -0.2789 28 C 4.7804 2.7477 0.1709 C.ar 1 UNL1 -0.2653 29 C 5.8293 -1.6435 -1.0082 C.2 1 UNL1 -0.0925 30 C 5.6393 -2.9574 -1.1201 C.2 1 UNL1 -0.3473 31 H 0.5681 -2.8031 1.1183 H 1 UNL1 0.1818 32 H 0.6371 -2.8809 -0.6718 H 1 UNL1 0.1791 33 H -1.5972 1.8267 -0.0559 H 1 UNL1 0.2145 34 H -3.7323 1.5884 -2.1995 H 1 UNL1 0.1672 35 H -4.7777 0.1593 -2.1274 H 1 UNL1 0.1513 36 H -4.5590 -2.7420 0.6895 H 1 UNL1 0.1829 37 H -4.9019 -2.0364 -0.9430 H 1 UNL1 0.1462 38 H 3.4677 -1.9893 0.2687 H 1 UNL1 0.1828 39 H -6.1018 2.1175 -2.9130 H 1 UNL1 0.1487 40 H -5.6281 3.0699 -1.5052 H 1 UNL1 0.1526 41 H -6.7013 1.6762 -1.3121 H 1 UNL1 0.1594 42 H -4.7588 2.7068 0.6468 H 1 UNL1 0.3409 43 H 2.7783 3.5485 0.0741 H 1 UNL1 0.1828 44 H 6.9029 -0.6522 0.5519 H 1 UNL1 0.1818 45 H 5.5355 -1.5836 1.1466 H 1 UNL1 0.1592 46 H 5.2834 3.7118 0.1624 H 1 UNL1 0.1679 47 H 5.9901 -1.0033 -1.8761 H 1 UNL1 0.1484 48 H 7.2422 2.5353 0.2747 H 1 UNL1 0.3299 49 H 5.6351 -3.4746 -2.0672 H 1 UNL1 0.1480 50 H 5.4818 -3.6213 -0.2858 H 1 UNL1 0.1450 @BOND 1 39 23 1 2 34 17 1 3 35 17 1 4 49 30 1 5 47 29 1 6 23 17 1 7 23 40 1 8 23 41 1 9 17 8 1 10 30 29 2 11 30 50 1 12 29 27 1 13 37 18 1 14 32 12 1 15 8 9 1 16 8 2 1 17 8 19 1 18 33 15 1 19 9 15 ar 20 9 11 ar 21 15 10 ar 22 11 18 1 23 11 16 ar 24 10 14 1 25 10 6 ar 26 18 36 1 27 18 1 1 28 43 25 1 29 7 14 ar 30 7 22 ar 31 14 13 ar 32 6 16 ar 33 6 12 1 34 16 3 2 35 25 22 ar 36 25 28 ar 37 22 21 ar 38 46 28 1 39 28 26 ar 40 13 12 1 41 13 20 ar 42 12 31 1 43 21 20 ar 44 21 24 ar 45 20 38 1 46 26 24 ar 47 26 5 1 48 24 27 1 49 48 5 1 50 27 44 1 51 27 45 1 52 2 42 1 53 19 1 1 54 19 4 2