@MOLECULE disperse red 1 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 O -6.0915 3.0598 0.2861 O.3 1 UNL11 -0.5563 2 O 7.3473 0.2219 -1.1646 O.2 1 UNL11 -0.3967 3 O 7.4783 0.3800 0.9775 O.2 1 UNL11 -0.3971 4 N -5.1269 -0.4316 -0.1024 N.pl3 1 UNL11 -0.4486 5 N 0.4854 -0.0933 -0.5121 N.2 1 UNL11 -0.1412 6 N 1.2465 -0.3078 0.4597 N.2 1 UNL11 -0.1973 7 N 6.8410 0.2448 -0.0544 N.pl3 1 UNL11 0.6222 8 C -5.7075 0.7778 0.5311 C.3 1 UNL11 -0.1292 9 C -5.6538 -1.6763 0.5179 C.3 1 UNL11 -0.0793 10 C -3.6863 -0.3762 -0.1064 C.ar 1 UNL11 0.2038 11 C -5.4859 1.9804 -0.4088 C.3 1 UNL11 -0.0034 12 C -2.8997 -0.5588 1.0395 C.ar 1 UNL11 -0.2443 13 C -3.0829 -0.1230 -1.3472 C.ar 1 UNL11 -0.2018 14 C -5.0908 -2.9020 -0.2068 C.3 1 UNL11 -0.4521 15 C -1.5170 -0.4828 0.9470 C.ar 1 UNL11 -0.0980 16 C -1.7013 -0.0461 -1.4429 C.ar 1 UNL11 -0.0870 17 C -0.9144 -0.2238 -0.2925 C.ar 1 UNL11 0.0217 18 C 2.6505 -0.1517 0.2304 C.ar 1 UNL11 0.1380 19 C 3.4116 0.0172 1.3989 C.ar 1 UNL11 -0.1536 20 C 3.2665 -0.2014 -1.0277 C.ar 1 UNL11 -0.1754 21 C 5.3953 0.1036 0.0444 C.ar 1 UNL11 -0.0771 22 C 4.7907 0.1475 1.3049 C.ar 1 UNL11 -0.0901 23 C 4.6467 -0.0719 -1.1228 C.ar 1 UNL11 -0.0849 24 H -5.9408 3.8974 -0.1908 H 1 UNL11 0.3163 25 H -5.2840 1.0005 1.5338 H 1 UNL11 0.1383 26 H -6.8013 0.6286 0.6717 H 1 UNL11 0.1579 27 H -6.7620 -1.6520 0.4016 H 1 UNL11 0.1442 28 H -5.4406 -1.7388 1.6063 H 1 UNL11 0.1160 29 H -4.4154 2.1951 -0.5661 H 1 UNL11 0.1204 30 H -5.9926 1.8391 -1.3790 H 1 UNL11 0.1273 31 H -3.3716 -0.7562 2.0001 H 1 UNL11 0.1670 32 H -3.7118 0.0039 -2.2295 H 1 UNL11 0.1788 33 H -5.2350 -2.8170 -1.2924 H 1 UNL11 0.1621 34 H -5.5891 -3.8181 0.1271 H 1 UNL11 0.1473 35 H -4.0151 -3.0226 -0.0336 H 1 UNL11 0.1519 36 H -0.8936 -0.6186 1.8344 H 1 UNL11 0.1785 37 H -1.2194 0.1514 -2.4028 H 1 UNL11 0.1733 38 H 2.9123 0.0453 2.3701 H 1 UNL11 0.1830 39 H 2.6581 -0.3353 -1.9254 H 1 UNL11 0.1857 40 H 5.4006 0.2817 2.2055 H 1 UNL11 0.1901 41 H 5.1443 -0.1015 -2.0987 H 1 UNL11 0.1896 @BOND 1 37 16 1 2 32 13 1 3 41 23 1 4 39 20 1 5 16 13 ar 6 16 17 ar 7 30 11 1 8 13 10 ar 9 33 14 1 10 2 7 2 11 23 20 ar 12 23 21 ar 13 20 18 ar 14 29 11 1 15 5 17 1 16 5 6 2 17 11 1 1 18 11 8 1 19 17 15 ar 20 14 35 1 21 14 34 1 22 14 9 1 23 24 1 1 24 10 4 1 25 10 12 ar 26 4 9 1 27 4 8 1 28 7 21 1 29 7 3 2 30 21 22 ar 31 18 6 1 32 18 19 ar 33 27 9 1 34 9 28 1 35 8 26 1 36 8 25 1 37 15 12 ar 38 15 36 1 39 12 31 1 40 22 19 ar 41 22 40 1 42 19 38 1