@MOLECULE ro 22-3747/000 28 29 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 4.9200 -0.7257 0.2409 S.3 1 UNL1 0.0589 2 O -0.4613 -1.7596 0.3107 O.2 1 UNL1 -0.4445 3 O -6.2216 0.2411 -0.4395 O.3 1 UNL1 -0.5527 4 O -5.3205 -1.6647 0.2907 O.2 1 UNL1 -0.5091 5 N -1.4938 0.2543 0.0839 N.ar 1 UNL1 -0.4753 6 N -0.2189 2.2688 -0.0802 N.ar 1 UNL1 -0.4324 7 C 0.9573 0.1435 0.1276 C.ar 1 UNL1 -0.2426 8 C 0.9733 1.5459 0.0027 C.ar 1 UNL1 0.2118 9 C -0.3166 -0.5688 0.1894 C.ar 1 UNL1 0.5864 10 C 2.1594 -0.5717 0.1944 C.ar 1 UNL1 -0.0525 11 C 3.3618 0.1146 0.1286 C.ar 1 UNL1 -0.1368 12 C 2.1992 2.2333 -0.0410 C.ar 1 UNL1 -0.1783 13 C 3.3814 1.5146 0.0195 C.ar 1 UNL1 -0.0712 14 C -1.3601 1.6531 -0.0458 C.ar 1 UNL1 0.2751 15 C -2.7511 -0.3765 0.1199 C.2 1 UNL1 0.1734 16 C -3.9187 0.2409 -0.1466 C.2 1 UNL1 -0.3978 17 C 4.7594 -2.0484 -1.0002 C.3 1 UNL1 -0.4961 18 C -5.1602 -0.5221 -0.0594 C.2 1 UNL1 0.6631 19 H 2.1163 -1.6623 0.3018 H 1 UNL1 0.1852 20 H 2.1966 3.3214 -0.1272 H 1 UNL1 0.1863 21 H 4.3347 2.0519 -0.0230 H 1 UNL1 0.1720 22 H -2.2914 2.2448 -0.1111 H 1 UNL1 0.2023 23 H -2.7100 -1.4575 0.3853 H 1 UNL1 0.2179 24 H -4.0284 1.2825 -0.4398 H 1 UNL1 0.1929 25 H 5.7243 -2.5680 -1.0654 H 1 UNL1 0.1734 26 H 4.5213 -1.6540 -1.9941 H 1 UNL1 0.1678 27 H 3.9974 -2.7871 -0.7293 H 1 UNL1 0.1681 28 H -7.0833 -0.2427 -0.3934 H 1 UNL1 0.3547 @BOND 1 26 17 1 2 25 17 1 3 17 27 1 4 17 1 1 5 24 16 1 6 3 28 1 7 3 18 1 8 16 18 1 9 16 15 2 10 20 12 1 11 22 14 1 12 6 14 ar 13 6 8 ar 14 18 4 2 15 14 5 ar 16 12 8 ar 17 12 13 ar 18 21 13 1 19 8 7 ar 20 13 11 ar 21 5 15 1 22 5 9 ar 23 15 23 1 24 7 9 ar 25 7 10 ar 26 11 10 ar 27 11 1 1 28 9 2 2 29 10 19 1