@MOLECULE calothrixin a 34 38 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.3018 -2.6178 -0.0009 O.2 1 UNL1 -0.4382 2 O 1.0433 2.6100 -0.0002 O.2 1 UNL1 -0.3978 3 O -3.7859 2.6654 0.0005 O.2 1 UNL1 -0.4255 4 N 2.4477 -1.7985 -0.0003 N.ar 1 UNL1 -0.2909 5 N -2.9504 1.7497 0.0002 N.ar 1 UNL1 0.3927 6 C 1.7340 0.3626 -0.0011 C.ar 1 UNL1 -0.2339 7 C 1.3400 -0.9772 -0.0012 C.ar 1 UNL1 0.0100 8 C -1.0663 -0.3486 -0.0008 C.ar 1 UNL1 -0.2208 9 C -0.6771 0.9818 -0.0012 C.ar 1 UNL1 -0.0005 10 C 3.1608 0.3840 -0.0002 C.ar 1 UNL1 -0.0107 11 C -0.0636 -1.4320 -0.0011 C.2 1 UNL1 0.4886 12 C 0.7674 1.4352 -0.0010 C.2 1 UNL1 0.4808 13 C 3.5862 -0.9868 0.0002 C.ar 1 UNL1 0.0787 14 C -2.4645 -0.6499 -0.0003 C.ar 1 UNL1 0.0905 15 C -3.3997 0.4145 0.0003 C.ar 1 UNL1 -0.0700 16 C -1.6218 2.0178 -0.0009 C.ar 1 UNL1 -0.2287 17 C 4.1224 1.4037 0.0001 C.ar 1 UNL1 -0.1031 18 C 4.9450 -1.3377 0.0010 C.ar 1 UNL1 -0.2007 19 C -2.9959 -1.9665 -0.0001 C.ar 1 UNL1 -0.1760 20 C -4.7982 0.1728 0.0014 C.ar 1 UNL1 -0.1030 21 C 5.4556 1.0502 0.0014 C.ar 1 UNL1 -0.1751 22 C 5.8617 -0.3063 0.0016 C.ar 1 UNL1 -0.1114 23 C -4.3511 -2.1919 0.0007 C.ar 1 UNL1 -0.1005 24 C -5.2673 -1.1153 0.0016 C.ar 1 UNL1 -0.1660 25 H 2.4274 -2.7968 -0.0012 H 1 UNL1 0.3286 26 H -1.3091 3.0732 -0.0011 H 1 UNL1 0.2289 27 H 3.7977 2.4455 -0.0002 H 1 UNL1 0.1766 28 H 5.2545 -2.3773 0.0019 H 1 UNL1 0.1601 29 H -2.3143 -2.8236 -0.0006 H 1 UNL1 0.1988 30 H -5.4804 1.0299 0.0017 H 1 UNL1 0.1870 31 H 6.2246 1.8218 0.0022 H 1 UNL1 0.1567 32 H 6.9287 -0.5297 0.0023 H 1 UNL1 0.1531 33 H -4.7381 -3.2124 0.0005 H 1 UNL1 0.1578 34 H -6.3367 -1.3216 0.0025 H 1 UNL1 0.1638 @BOND 1 25 4 1 2 9 12 1 3 9 16 ar 4 9 8 ar 5 7 6 ar 6 7 11 1 7 7 4 ar 8 26 16 1 9 6 12 1 10 6 10 ar 11 11 1 2 12 11 8 1 13 12 2 2 14 16 5 ar 15 8 14 ar 16 29 19 1 17 4 13 ar 18 14 19 ar 19 14 15 ar 20 10 17 ar 21 10 13 ar 22 27 17 1 23 19 23 ar 24 17 21 ar 25 5 15 ar 26 5 3 2 27 13 18 ar 28 15 20 ar 29 33 23 1 30 23 24 ar 31 18 22 ar 32 18 28 1 33 21 22 ar 34 21 31 1 35 20 24 ar 36 20 30 1 37 22 32 1 38 24 34 1