@MOLECULE oracet blue 2r 38 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1296 -2.0174 0.8563 O.2 1 UNL111111111 -0.4883 2 O 3.4745 1.9852 -0.0955 O.2 1 UNL111111111 -0.5155 3 N -1.9836 -0.4704 0.7901 N.pl3 1 UNL111111111 -0.5061 4 N 1.5568 3.7554 -0.0726 N.pl3 1 UNL111111111 -0.5984 5 C 0.3090 0.2853 0.3730 C.ar 1 UNL111111111 -0.1649 6 C 1.2189 1.3563 0.1612 C.ar 1 UNL111111111 -0.2769 7 C -1.0573 0.5370 0.4966 C.ar 1 UNL111111111 0.1969 8 C 2.2198 -1.3665 0.0666 C.ar 1 UNL111111111 -0.1115 9 C 3.1049 -0.3116 -0.1543 C.ar 1 UNL111111111 -0.1034 10 C 0.8207 -1.0950 0.4627 C.2 1 UNL111111111 0.4843 11 C 2.6462 1.0922 -0.0215 C.2 1 UNL111111111 0.4972 12 C 0.7369 2.6764 0.1126 C.ar 1 UNL111111111 0.3067 13 C -1.5341 1.8856 0.4382 C.ar 1 UNL111111111 -0.1183 14 C -0.6710 2.9213 0.2529 C.ar 1 UNL111111111 -0.2271 15 C 2.6523 -2.6849 -0.0685 C.ar 1 UNL111111111 -0.0920 16 C 4.4279 -0.5713 -0.5075 C.ar 1 UNL111111111 -0.0979 17 C -3.2547 -0.5251 0.1841 C.ar 1 UNL111111111 0.2255 18 C 3.9747 -2.9442 -0.4297 C.ar 1 UNL111111111 -0.1425 19 C 4.8601 -1.8906 -0.6469 C.ar 1 UNL111111111 -0.1377 20 C -4.2174 -1.3498 0.7960 C.ar 1 UNL111111111 -0.2443 21 C -3.5799 0.1898 -0.9782 C.ar 1 UNL111111111 -0.2671 22 C -5.4946 -1.4268 0.2575 C.ar 1 UNL111111111 -0.0855 23 C -4.8675 0.1027 -1.4988 C.ar 1 UNL111111111 -0.0863 24 C -5.8278 -0.6980 -0.8852 C.ar 1 UNL111111111 -0.2131 25 H -2.6046 2.0659 0.5767 H 1 UNL111111111 0.1740 26 H -1.0314 3.9479 0.2195 H 1 UNL111111111 0.1616 27 H -1.5904 -1.3687 1.1040 H 1 UNL111111111 0.3503 28 H 1.9527 -3.5051 0.1130 H 1 UNL111111111 0.1758 29 H 5.1167 0.2617 -0.6709 H 1 UNL111111111 0.1759 30 H 4.3140 -3.9730 -0.5386 H 1 UNL111111111 0.1542 31 H 5.8931 -2.0950 -0.9251 H 1 UNL111111111 0.1538 32 H 2.5559 3.6226 -0.1408 H 1 UNL111111111 0.3447 33 H 1.2013 4.6826 -0.0835 H 1 UNL111111111 0.2998 34 H -3.9612 -1.9141 1.6897 H 1 UNL111111111 0.1657 35 H -2.8291 0.7880 -1.4885 H 1 UNL111111111 0.1658 36 H -6.2433 -2.0608 0.7316 H 1 UNL111111111 0.1477 37 H -5.1215 0.6603 -2.3997 H 1 UNL111111111 0.1465 38 H -6.8307 -0.7606 -1.2971 H 1 UNL111111111 0.1507 @BOND 1 1 10 2 2 2 11 2 3 3 7 1 4 3 17 1 5 3 27 1 6 4 12 1 7 4 32 1 8 4 33 1 9 5 6 ar 10 5 7 ar 11 5 10 1 12 6 11 1 13 6 12 ar 14 7 13 ar 15 8 9 ar 16 8 10 1 17 8 15 ar 18 9 11 1 19 9 16 ar 20 12 14 ar 21 13 14 ar 22 13 25 1 23 14 26 1 24 15 18 ar 25 15 28 1 26 16 19 ar 27 16 29 1 28 17 20 ar 29 17 21 ar 30 18 19 ar 31 18 30 1 32 19 31 1 33 20 22 ar 34 20 34 1 35 21 23 ar 36 21 35 1 37 22 24 ar 38 22 36 1 39 23 24 ar 40 23 37 1 41 24 38 1