@MOLECULE ro 22-3747/000 28 29 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 4.9195 -0.7271 0.2426 S.3 1 UNL1 0.0590 2 O -0.4620 -1.7586 0.3116 O.2 1 UNL1 -0.4445 3 O -6.2221 0.2416 -0.4341 O.3 1 UNL1 -0.5527 4 O -5.3196 -1.6662 0.2891 O.2 1 UNL1 -0.5092 5 N -1.4942 0.2553 0.0830 N.ar 1 UNL1 -0.4754 6 N -0.2187 2.2691 -0.0811 N.ar 1 UNL1 -0.4326 7 C 0.9571 0.1437 0.1264 C.ar 1 UNL1 -0.2427 8 C 0.9735 1.5460 0.0023 C.ar 1 UNL1 0.2120 9 C -0.3170 -0.5680 0.1890 C.ar 1 UNL1 0.5864 10 C 2.1594 -0.5712 0.1924 C.ar 1 UNL1 -0.0525 11 C 3.3622 0.1146 0.1282 C.ar 1 UNL1 -0.1368 12 C 2.1995 2.2332 -0.0399 C.ar 1 UNL1 -0.1784 13 C 3.3820 1.5147 0.0208 C.ar 1 UNL1 -0.0711 14 C -1.3603 1.6539 -0.0473 C.ar 1 UNL1 0.2753 15 C -2.7510 -0.3763 0.1187 C.2 1 UNL1 0.1734 16 C -3.9187 0.2401 -0.1495 C.2 1 UNL1 -0.3977 17 C 4.7603 -2.0475 -1.0011 C.3 1 UNL1 -0.4962 18 C -5.1600 -0.5229 -0.0593 C.2 1 UNL1 0.6631 19 H 2.1161 -1.6618 0.2983 H 1 UNL1 0.1852 20 H 2.1972 3.3214 -0.1251 H 1 UNL1 0.1863 21 H 4.3348 2.0528 -0.0200 H 1 UNL1 0.1720 22 H -2.2912 2.2460 -0.1139 H 1 UNL1 0.2023 23 H -2.7094 -1.4569 0.3852 H 1 UNL1 0.2179 24 H -4.0287 1.2809 -0.4448 H 1 UNL1 0.1929 25 H 5.7247 -2.5679 -1.0663 H 1 UNL1 0.1734 26 H 4.5233 -1.6514 -1.9945 H 1 UNL1 0.1678 27 H 3.9980 -2.7865 -0.7319 H 1 UNL1 0.1681 28 H -7.0838 -0.2423 -0.3885 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