@MOLECULE nbti 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.8092 -0.2573 -0.7477 S.3 1 UNL11111111111 0.2068 2 O4* 5.1422 0.9776 -0.8242 O.3 1 UNL11111111111 -0.4423 3 O2* 6.3966 -1.6381 0.0974 O.3 1 UNL11111111111 -0.4949 4 O3* 4.1537 0.1294 2.2510 O.3 1 UNL11111111111 -0.5075 5 O5* 6.6520 3.2894 -0.0801 O.3 1 UNL11111111111 -0.5220 6 O -8.3247 1.8431 1.2327 O.2 1 UNL11111111111 -0.3984 7 O -8.8555 0.9341 -0.6440 O.2 1 UNL11111111111 -0.3988 8 N 3.1926 -0.2151 -1.0160 N.ar 1 UNL11111111111 -0.3935 9 N 1.2264 0.7622 -1.6365 N.ar 1 UNL11111111111 -0.3250 10 N 2.2515 -2.0183 0.4200 N.ar 1 UNL11111111111 -0.4711 11 N -0.1590 -1.9649 0.4992 N.ar 1 UNL11111111111 -0.4935 12 N -8.0731 1.1337 0.2716 N.pl3 1 UNL11111111111 0.6226 13 C2* 5.1525 -1.0636 0.3651 C.3 1 UNL11111111111 0.0357 14 C1* 4.6489 -0.3376 -0.9122 C.3 1 UNL11111111111 0.2399 15 C3* 5.2641 0.0836 1.4022 C.3 1 UNL11111111111 0.0525 16 C4* 5.3410 1.3662 0.5468 C.3 1 UNL11111111111 -0.0013 17 C5* 6.7128 2.0444 0.5758 C.3 1 UNL11111111111 -0.0277 18 C 2.1849 -0.9370 -0.3938 C.ar 1 UNL11111111111 0.2327 19 C 2.5483 0.8190 -1.7526 C.ar 1 UNL11111111111 0.1711 20 C 0.9431 -0.3163 -0.8029 C.ar 1 UNL11111111111 -0.0999 21 C -0.2387 -0.8978 -0.3135 C.ar 1 UNL11111111111 0.1688 22 C 1.0570 -2.4795 0.8352 C.ar 1 UNL11111111111 0.2622 23 C -2.9691 -1.4259 0.0719 C.3 1 UNL11111111111 -0.3669 24 C -4.2908 -0.7508 0.1168 C.ar 1 UNL11111111111 0.0703 25 C -4.6068 0.0975 1.1846 C.ar 1 UNL11111111111 -0.1797 26 C -5.2248 -0.9712 -0.9018 C.ar 1 UNL11111111111 -0.1870 27 C -5.8475 0.7211 1.2397 C.ar 1 UNL11111111111 -0.0795 28 C -6.4689 -0.3524 -0.8581 C.ar 1 UNL11111111111 -0.0792 29 C -6.7708 0.4890 0.2159 C.ar 1 UNL11111111111 -0.0921 30 H2* 4.5351 -1.9269 0.7099 H 1 UNL11111111111 0.2185 31 H1* 5.0637 -0.7482 -1.8674 H 1 UNL11111111111 0.1795 32 H3* 6.1144 -0.0555 2.1033 H 1 UNL11111111111 0.1765 33 H4* 4.5256 2.0834 0.7894 H 1 UNL11111111111 0.1730 34 H5*1 7.4963 1.4253 0.1039 H 1 UNL11111111111 0.1228 35 H5*2 7.0154 2.3136 1.6077 H 1 UNL11111111111 0.1577 36 H2* 7.0453 -0.9621 -0.2027 H 1 UNL11111111111 0.3122 37 H3* 3.3193 0.0068 1.7461 H 1 UNL11111111111 0.3198 38 H 3.1139 1.5448 -2.3243 H 1 UNL11111111111 0.2131 39 H5* 6.3009 3.1726 -0.9900 H 1 UNL11111111111 0.3212 40 H 1.0566 -3.3556 1.5077 H 1 UNL11111111111 0.2096 41 H -2.5974 -1.6993 1.0854 H 1 UNL11111111111 0.1992 42 H -2.9910 -2.3855 -0.4833 H 1 UNL11111111111 0.1823 43 H -3.8775 0.2732 1.9770 H 1 UNL11111111111 0.1728 44 H -4.9798 -1.6304 -1.7350 H 1 UNL11111111111 0.1694 45 H -6.1031 1.3855 2.0718 H 1 UNL11111111111 0.1853 46 H -7.2052 -0.5202 -1.6509 H 1 UNL11111111111 0.1850 @BOND 1 1 21 1 2 1 23 1 3 2 14 1 4 2 16 1 5 3 13 1 6 3 36 1 7 4 15 1 8 4 37 1 9 5 17 1 10 5 39 1 11 6 12 2 12 7 12 2 13 8 14 1 14 8 18 ar 15 8 19 ar 16 9 19 ar 17 9 20 ar 18 10 18 ar 19 10 22 ar 20 11 21 ar 21 11 22 ar 22 12 29 1 23 13 14 1 24 13 15 1 25 13 30 1 26 14 31 1 27 15 16 1 28 15 32 1 29 16 17 1 30 16 33 1 31 17 34 1 32 17 35 1 33 18 20 ar 34 19 38 1 35 20 21 ar 36 22 40 1 37 23 24 1 38 23 41 1 39 23 42 1 40 24 25 ar 41 24 26 ar 42 25 27 ar 43 25 43 1 44 26 28 ar 45 26 44 1 46 27 29 ar 47 27 45 1 48 28 29 ar 49 28 46 1