@MOLECULE amacel orange gr 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.6579 1.2208 -0.2302 O.2 1 UNL111 -0.4015 2 O 5.8388 -0.8774 0.2073 O.2 1 UNL111 -0.4025 3 N -0.4321 -0.5179 -0.0851 N.2 1 UNL111 -0.2293 4 N -1.2067 0.4351 0.1754 N.2 1 UNL111 -0.1210 5 N 5.1726 0.1222 -0.0109 N.pl3 1 UNL111 0.6257 6 N -6.7444 -0.1481 -0.0978 N.pl3 1 UNL111 -0.6186 7 C 0.9702 -0.2518 -0.0165 C.ar 1 UNL111 0.1607 8 C -2.5955 0.1948 0.0849 C.ar 1 UNL111 -0.0715 9 C 3.7241 -0.0035 -0.0103 C.ar 1 UNL111 -0.0905 10 C 1.7682 -1.3774 0.2498 C.ar 1 UNL111 -0.1695 11 C 1.5545 0.9961 -0.2765 C.ar 1 UNL111 -0.1904 12 C -5.3757 -0.0343 -0.0389 C.ar 1 UNL111 0.3235 13 C 3.1498 -1.2518 0.2544 C.ar 1 UNL111 -0.0824 14 C 2.9382 1.1221 -0.2741 C.ar 1 UNL111 -0.0765 15 C -3.4077 1.3058 0.3866 C.ar 1 UNL111 0.0018 16 C -3.1874 -1.0301 -0.2758 C.ar 1 UNL111 -0.0179 17 C -4.7840 1.1990 0.3233 C.ar 1 UNL111 -0.3361 18 C -4.5617 -1.1517 -0.3389 C.ar 1 UNL111 -0.3317 19 H -7.3361 0.6246 0.1066 H 1 UNL111 0.3061 20 H -7.1807 -1.0058 -0.3506 H 1 UNL111 0.3068 21 H 1.2945 -2.3410 0.4471 H 1 UNL111 0.1813 22 H 0.9185 1.8610 -0.4763 H 1 UNL111 0.1836 23 H 3.7875 -2.1186 0.4602 H 1 UNL111 0.1880 24 H 3.4109 2.0896 -0.4751 H 1 UNL111 0.1874 25 H -2.9351 2.2504 0.6705 H 1 UNL111 0.1673 26 H -2.5447 -1.8858 -0.5057 H 1 UNL111 0.1738 27 H -5.4106 2.0564 0.5489 H 1 UNL111 0.1667 28 H -5.0150 -2.0985 -0.6153 H 1 UNL111 0.1667 @BOND 1 28 18 1 2 26 16 1 3 22 11 1 4 24 14 1 5 20 6 1 6 18 16 ar 7 18 12 ar 8 11 14 ar 9 11 7 ar 10 16 8 ar 11 14 9 ar 12 1 5 2 13 6 12 1 14 6 19 1 15 3 7 1 16 3 4 2 17 12 17 ar 18 7 10 ar 19 5 9 1 20 5 2 2 21 9 13 ar 22 8 4 1 23 8 15 ar 24 10 13 ar 25 10 21 1 26 13 23 1 27 17 15 ar 28 17 27 1 29 15 25 1