@MOLECULE 1-(2-nitro-4-propyloxyphenyl)-3-carbomethoxy-s-methylisothiourea 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 S -3.8508 1.0346 0.5265 S.3 1 UNL111111111 0.0322 2 O 4.2294 -0.1370 0.0787 O.3 1 UNL111111111 -0.3329 3 O 1.3627 3.6307 -1.0188 O.2 1 UNL111111111 -0.3512 4 O -0.2418 3.4875 0.4079 O.2 1 UNL111111111 -0.4500 5 O -3.3150 -2.6145 0.5876 O.3 1 UNL111111111 -0.3821 6 O -3.4340 -2.0971 -1.6236 O.2 1 UNL111111111 -0.5077 7 N -1.1730 1.0206 0.7158 N.pl3 1 UNL111111111 -0.4815 8 N 0.7201 3.0088 -0.1929 N.pl3 1 UNL111111111 0.6299 9 N -2.0229 -0.9508 -0.1803 N.am 1 UNL111111111 -0.5810 10 C 2.8958 0.0290 0.2347 C.ar 1 UNL111111111 0.2183 11 C 0.1861 0.6685 0.5307 C.ar 1 UNL111111111 0.1767 12 C 4.7530 -1.4719 0.1549 C.3 1 UNL111111111 -0.0387 13 C 1.1171 1.6434 0.1101 C.ar 1 UNL111111111 -0.0917 14 C 6.2064 -1.2756 -0.2844 C.3 1 UNL111111111 -0.2763 15 C 2.4665 1.3301 -0.0466 C.ar 1 UNL111111111 -0.1780 16 C 1.9947 -0.9518 0.6635 C.ar 1 UNL111111111 -0.2150 17 C 0.6532 -0.6306 0.7958 C.ar 1 UNL111111111 -0.1100 18 C 6.8794 -2.6190 -0.5394 C.3 1 UNL111111111 -0.4366 19 C -2.2225 0.2296 0.2977 C.2 1 UNL111111111 0.3900 20 C -4.4126 1.1152 -1.1996 C.3 1 UNL111111111 -0.5025 21 C -2.9948 -1.8889 -0.5211 C.2 1 UNL111111111 0.7281 22 C -4.1966 -3.7087 0.3499 C.3 1 UNL111111111 -0.1749 23 H 4.1946 -2.1320 -0.5288 H 1 UNL111111111 0.1327 24 H 4.6688 -1.8305 1.1946 H 1 UNL111111111 0.1270 25 H 6.2351 -0.6498 -1.2014 H 1 UNL111111111 0.1600 26 H 6.7601 -0.6974 0.4810 H 1 UNL111111111 0.1514 27 H 3.1882 2.0800 -0.3854 H 1 UNL111111111 0.2015 28 H 2.3314 -1.9596 0.9025 H 1 UNL111111111 0.1702 29 H -0.0578 -1.4036 1.1108 H 1 UNL111111111 0.1973 30 H 6.8844 -3.2507 0.3568 H 1 UNL111111111 0.1451 31 H 6.3851 -3.1781 -1.3406 H 1 UNL111111111 0.1474 32 H 7.9266 -2.4784 -0.8427 H 1 UNL111111111 0.1508 33 H -1.3424 2.0286 0.8804 H 1 UNL111111111 0.3633 34 H -3.8403 1.8359 -1.7938 H 1 UNL111111111 0.1790 35 H -4.3652 0.1403 -1.7156 H 1 UNL111111111 0.1937 36 H -5.4643 1.4328 -1.2024 H 1 UNL111111111 0.1820 37 H -4.3272 -4.1316 1.3529 H 1 UNL111111111 0.1488 38 H -3.7326 -4.4288 -0.3314 H 1 UNL111111111 0.1430 39 H -5.1475 -3.3520 -0.0593 H 1 UNL111111111 0.1415 @BOND 1 3 8 2 2 4 8 2 3 8 13 1 4 27 15 1 5 34 20 1 6 13 15 ar 7 13 11 ar 8 15 10 ar 9 36 20 1 10 33 7 1 11 20 35 1 12 20 1 1 13 25 14 1 14 7 11 1 15 7 19 1 16 11 17 ar 17 10 2 1 18 10 16 ar 19 2 12 1 20 1 19 1 21 26 14 1 22 14 12 1 23 14 18 1 24 19 9 2 25 32 18 1 26 12 23 1 27 12 24 1 28 17 16 ar 29 17 29 1 30 16 28 1 31 9 21 1 32 18 31 1 33 18 30 1 34 6 21 2 35 21 5 1 36 5 22 1 37 39 22 1 38 22 38 1 39 22 37 1