89 lines (87 with data), 3.9 kB

@<TRIPOS>MOLECULE
665_401_2H7L
   39    41     0     0     0
SMALL
USER_CHARGES

@<TRIPOS>ATOM
      1 C1         14.1870   33.5570   63.1830 C.ar      1 <0>        -0.0590
      2 C2         13.0550   33.9950   62.3870 C.ar      1 <0>        -0.0404
      3 C3         14.1640   32.2170   63.7490 C.ar      1 <0>        -0.0476
      4 C4         11.9490   31.8060   62.7390 C.ar      1 <0>        -0.0265
      5 C5          7.4920   30.8950   59.2870 C.3       1 <0>        -0.0121
      6 C6          9.5830   34.1380   59.2030 C.3       1 <0>         0.0367
      7 C7          7.5810   33.9810   60.5610 C.3       1 <0>         0.0268
      8 C8          6.8090   29.6420   58.6100 C.2       1 <0>        -0.0820
      9 C9          5.2130   29.6220   58.6460 C.2       1 <0>        -0.0659
     10 C10         4.5050   30.9890   58.3890 C.2       1 <0>        -0.0642
     11 C11         5.3290   32.2090   58.7070 C.2       1 <0>        -0.0635
     12 C12        11.9060   33.0810   62.1550 C.ar      1 <0>         0.0344
     13 C13        13.0250   31.3890   63.5000 C.ar      1 <0>         0.0196
     14 C14         6.9000   32.1060   58.5910 C.3       1 <0>         0.0480
     15 C15         9.1150   34.3540   60.5390 C.3       1 <0>         0.0598
     16 C16         8.5640   33.6690   58.3550 C.2       1 <0>         0.2168
     17 C17         9.7270   33.4530   61.5390 C.2       1 <0>         0.2223
     18 N1         10.9850   34.0740   62.0520 N.am      1 <0>        -0.2852
     19 N2          7.3350   33.5400   58.9960 N.am      1 <0>        -0.2939
     20 O1          8.8200   33.4300   57.1690 O.2       1 <0>        -0.2756
     21 O2          9.2590   32.3990   61.8130 O.2       1 <0>        -0.2751
     22 Br1        12.7930   29.6530   64.1410 Br        1 <0>        -0.0502
     23 H1         15.0288   34.2122   63.3516 H         1 <0>         0.0618
     24 H2         13.0476   34.9879   61.9621 H         1 <0>         0.0636
     25 H3         14.9893   31.8554   64.3444 H         1 <0>         0.0629
     26 H4         11.1186   31.1318   62.5899 H         1 <0>         0.0647
     27 H5          7.2784   30.9211   60.3657 H         1 <0>         0.0328
     28 H6          8.5836   30.8636   59.1554 H         1 <0>         0.0328
     29 H7          9.9599   35.0915   58.8047 H         1 <0>         0.0366
     30 H8         10.3891   33.3900   59.2301 H         1 <0>         0.0366
     31 H9          7.3599   33.1647   61.2644 H         1 <0>         0.0472
     32 H10         6.9491   34.8304   60.8596 H         1 <0>         0.0472
     33 H11         7.3841   28.8505   58.1526 H         1 <0>         0.0573
     34 H12         4.6564   28.7164   58.8368 H         1 <0>         0.0614
     35 H13         3.4959   31.0554   58.0100 H         1 <0>         0.0615
     36 H14         4.8563   33.1324   59.0073 H         1 <0>         0.0590
     37 H15         7.3068   31.8670   57.5973 H         1 <0>         0.0548
     38 H16         9.3566   35.3967   60.7930 H         1 <0>         0.0414
     39 H17        11.1230   35.0385   62.2771 H         1 <0>         0.1548
@<TRIPOS>BOND
     1    1    2 ar
     2    1    3 ar
     3    2   12 ar
     4    3   13 ar
     5    4   12 ar
     6    4   13 ar
     7    5    8 1
     8    5   14 1
     9    6   15 1
    10    6   16 1
    11    7   15 1
    12    7   19 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   11   14 1
    17   12   18 1
    18   13   22 1
    19   14   19 1
    20   15   17 1
    21   16   19 am
    22   16   20 2
    23   17   18 am
    24   17   21 2
    25    1   23 1
    26    2   24 1
    27    3   25 1
    28    4   26 1
    29    5   27 1
    30    5   28 1
    31    6   29 1
    32    6   30 1
    33    7   31 1
    34    7   32 1
    35    8   33 1
    36    9   34 1
    37   10   35 1
    38   11   36 1
    39   14   37 1
    40   15   38 1
    41   18   39 1