135 lines (133 with data), 6.1 kB

@<TRIPOS>MOLECULE
T4B_293_2NNQ
   61    65     0     0     0
SMALL
USER_CHARGES

@<TRIPOS>ATOM
      1 C1          3.3590    6.9490   14.4400 C.3       1 <0>        -0.0600
      2 C2          1.5210    2.9690   18.7680 C.ar      1 <0>        -0.0617
      3 C3          5.4470    7.0620   22.8580 C.ar      1 <0>        -0.0617
      4 C4          2.9070    3.2440   18.9290 C.ar      1 <0>        -0.0612
      5 C5          0.6320    3.9900   18.3350 C.ar      1 <0>        -0.0612
      6 C6          4.1060    6.6740   22.5750 C.ar      1 <0>        -0.0611
      7 C7          6.2380    7.6950   21.8610 C.ar      1 <0>        -0.0611
      8 C8          3.7310   12.2490   14.2720 C.ar      1 <0>        -0.0611
      9 C9          2.4560   11.7100   14.6080 C.ar      1 <0>        -0.0599
     10 C10         8.0780   10.4000   17.8420 C.ar      1 <0>        -0.0587
     11 C11         3.4130    4.5430   18.6550 C.ar      1 <0>        -0.0539
     12 C12         1.1270    5.2900   18.0640 C.ar      1 <0>        -0.0539
     13 C13         3.5500    6.9180   21.2880 C.ar      1 <0>        -0.0525
     14 C14         5.6860    7.9410   20.5700 C.ar      1 <0>        -0.0525
     15 C15         4.9160   11.7070   14.8380 C.ar      1 <0>        -0.0522
     16 C16         2.3600   10.6210   15.5130 C.ar      1 <0>        -0.0379
     17 C17         6.9260   10.9280   17.1780 C.ar      1 <0>        -0.0538
     18 C18         8.4080    9.0190   17.7190 C.ar      1 <0>        -0.0316
     19 C19         6.4370    8.6900   16.2580 C.ar      1 <0>        -0.0239
     20 C20         2.2770    7.1780   15.5020 C.3       1 <0>        -0.0146
     21 C21         6.9200    5.7870   16.8350 C.3       1 <0>         0.0934
     22 C22         2.5280    5.5810   18.2210 C.ar      1 <0>        -0.0143
     23 C23         4.3410    7.5550   20.2760 C.ar      1 <0>         0.0025
     24 C24         6.0970   10.0740   16.3860 C.ar      1 <0>        -0.0136
     25 C25         7.5930    8.1560   16.9270 C.ar      1 <0>         0.0772
     26 C26         4.8400   10.6120   15.7530 C.ar      1 <0>         0.0054
     27 C27         3.5450   10.0610   16.0900 C.ar      1 <0>         0.0645
     28 C28         2.8930    7.7040   16.8070 C.2       1 <0>         0.0441
     29 C29         3.0490    6.9750   17.9580 C.2       1 <0>         0.0287
     30 C30         3.7940    7.8620   18.9220 C.2       1 <0>         0.0987
     31 C31         6.7200    5.2070   15.4380 C.2       1 <0>         0.0678
     32 N1          3.9960    9.0000   18.3230 N.2       1 <0>        -0.1742
     33 N2          3.4580    8.9580   16.9990 N.pl3     1 <0>        -0.1954
     34 O1          5.9360    4.1630   15.2630 O.co2     1 <0>        -0.5474
     35 O2          7.2750    5.7190   14.4680 O.co2     1 <0>        -0.5474
     36 O3          7.9380    6.8180   16.8020 O.3       1 <0>        -0.3389
     37 H1          2.8937    6.5732   13.5168 H         1 <0>         0.0233
     38 H2          3.8739    7.8983   14.2307 H         1 <0>         0.0233
     39 H3          4.0860    6.2113   14.8106 H         1 <0>         0.0233
     40 H4          1.1420    1.9793   18.9758 H         1 <0>         0.0618
     41 H5          5.8652    6.8741   23.8359 H         1 <0>         0.0618
     42 H6          3.5763    2.4638   19.2602 H         1 <0>         0.0618
     43 H7         -0.4194    3.7754   18.2127 H         1 <0>         0.0618
     44 H8          3.5107    6.1942   23.3378 H         1 <0>         0.0618
     45 H9          7.2538    7.9886   22.0809 H         1 <0>         0.0618
     46 H10         3.7974   13.0766   13.5812 H         1 <0>         0.0618
     47 H11         1.5612   12.1306   14.1735 H         1 <0>         0.0618
     48 H12         8.7001   11.0505   18.4389 H         1 <0>         0.0619
     49 H13         4.4667    4.7476   18.7743 H         1 <0>         0.0624
     50 H14         0.4500    6.0659   17.7382 H         1 <0>         0.0624
     51 H15         2.5332    6.6236   21.0738 H         1 <0>         0.0624
     52 H16         6.2860    8.4208   19.8110 H         1 <0>         0.0624
     53 H17         5.8772   12.1238   14.5759 H         1 <0>         0.0624
     54 H18         1.3923   10.2142   15.7668 H         1 <0>         0.0637
     55 H19         6.6817   11.9755   17.2754 H         1 <0>         0.0624
     56 H20         9.2764    8.6250   18.2261 H         1 <0>         0.0643
     57 H21         5.8205    8.0408   15.6540 H         1 <0>         0.0649
     58 H22         1.5546    7.9164   15.1239 H         1 <0>         0.0324
     59 H23         1.7673    6.2247   15.7053 H         1 <0>         0.0324
     60 H24         5.9731    6.2221   17.1870 H         1 <0>         0.0627
     61 H25         7.2358    4.9859   17.5195 H         1 <0>         0.0627
@<TRIPOS>BOND
     1    1   20 1
     2    2    4 ar
     3    2    5 ar
     4    3    6 ar
     5    3    7 ar
     6    4   11 ar
     7    5   12 ar
     8    6   13 ar
     9    7   14 ar
    10    8    9 ar
    11    8   15 ar
    12    9   16 ar
    13   10   17 ar
    14   10   18 ar
    15   11   22 ar
    16   12   22 ar
    17   13   23 ar
    18   14   23 ar
    19   15   26 ar
    20   16   27 ar
    21   17   24 ar
    22   18   25 ar
    23   19   24 ar
    24   19   25 ar
    25   20   28 1
    26   21   31 1
    27   21   36 1
    28   22   29 1
    29   23   30 1
    30   24   26 1
    31   25   36 1
    32   26   27 ar
    33   27   33 1
    34   28   29 2
    35   28   33 1
    36   29   30 1
    37   30   32 2
    38   31   34 1
    39   31   35 2
    40   32   33 1
    41    1   37 1
    42    1   38 1
    43    1   39 1
    44    2   40 1
    45    3   41 1
    46    4   42 1
    47    5   43 1
    48    6   44 1
    49    7   45 1
    50    8   46 1
    51    9   47 1
    52   10   48 1
    53   11   49 1
    54   12   50 1
    55   13   51 1
    56   14   52 1
    57   15   53 1
    58   16   54 1
    59   17   55 1
    60   18   56 1
    61   19   57 1
    62   20   58 1
    63   20   59 1
    64   21   60 1
    65   21   61 1