11gs_ligand.mol2 6.59 KB
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@<TRIPOS>MOLECULE
*****
 66 66 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 C          14.6200    9.9440   24.4710 C.3     0  UNK0        0.0452
      2 C          15.7480    8.9120   24.4560 C.2     0  UNK0        0.3047
      3 O          16.0850    8.4010   25.5410 O.2     0  UNK0       -0.2510
      4 O          16.3130    8.6420   23.3670 O.3     0  UNK0       -0.4806
      5 C          13.2690    9.2400   24.5300 C.3     0  UNK0       -0.0347
      6 C          12.9530    8.6610   25.9060 C.3     0  UNK0        0.0245
      7 C          11.5780    8.0220   25.9870 C.2     0  UNK0        0.2136
      8 O          10.7970    8.0380   25.0250 O.2     0  UNK0       -0.2758
      9 N          11.2470    7.5340   27.1750 N.am    1  UNK1       -0.3033
     10 C           9.9720    6.8700   27.4160 C.3     1  UNK1        0.1083
     11 C           9.3670    7.3930   28.7190 C.2     1  UNK1        0.2346
     12 O          10.0850    7.8880   29.5910 O.2     1  UNK1       -0.2737
     13 C          10.2030    5.3550   27.5530 C.3     1  UNK1        0.0207
     14 S          11.4450    4.7020   26.3760 S.3     1  UNK1       -0.1577
     15 N           8.0510    7.2770   28.8380 N.am    2  GLY2       -0.3033
     16 CA          7.3820    7.6900   30.0580 C.3     2  GLY2        0.1089
     17 C           6.9000    9.1180   30.0690 C.2     2  GLY2        0.3221
     18 OXT         6.0060    9.4220   30.8870 O.3     2  GLY2       -0.4795
     19 O           7.3950    9.9270   29.2540 O.2     2  GLY2       -0.2492
     20 C           5.7920    2.7370   28.0810 C.ar    1  UNK1        0.1410
     21 O           5.1050    2.1790   29.1650 O.3     1  UNK1       -0.4793
     22 C           7.1260    2.3100   27.8760 C.ar    1  UNK1        0.1014
     23 C           7.8880    2.8040   26.8050 C.ar    1  UNK1        0.0733
     24 C           7.3230    3.7760   25.8990 C.ar    1  UNK1        0.0376
     25 C           5.9880    4.1980   26.1300 C.ar    1  UNK1       -0.0463
     26 C           5.2430    3.6890   27.1990 C.ar    1  UNK1       -0.0177
     27 C           8.0950    4.3720   24.7030 C.2     1  UNK1        0.1684
     28 O           7.5850    5.1970   23.9310 O.2     1  UNK1       -0.2917
     29 C           9.6100    3.9850   24.4110 C.3     1  UNK1        0.0309
     30 C           9.8770    3.3130   23.0520 C.3     1  UNK1       -0.0453
     31 C          11.1860    2.5160   22.9220 C.3     1  UNK1       -0.0646
     32 C          10.6730    5.0250   24.7730 C.3     1  UNK1        0.0036
     33 C           4.0210    1.1970   29.0350 C.3     1  UNK1        0.1858
     34 C           3.8530    0.2730   30.2430 C.2     1  UNK1        0.3427
     35 O           4.7490   -0.5720   30.4860 O.2     1  UNK1       -0.2472
     36 O           2.8040    0.3540   30.9250 O.3     1  UNK1       -0.4783
     37 CL          7.8760    1.1450   28.9840 Cl      1  UNK1       -0.0782
     38 CL          9.5230    2.1350   26.6450 Cl      1  UNK1       -0.0812
     39 H          14.7284   10.5851   25.3582 H       0  UNK0        0.0378
     40 H          13.2699    8.4196   23.7972 H       0  UNK0        0.0275
     41 H          12.4849    9.9654   24.2674 H       0  UNK0        0.0275
     42 H          13.0051    9.4725   26.6467 H       0  UNK0        0.0358
     43 H          13.7076    7.8972   26.1452 H       0  UNK0        0.0358
     44 H          11.8946    7.6247   27.9316 H       1  UNK1        0.1495
     45 H           9.2861    7.0690   26.5794 H       1  UNK1        0.0603
     46 H           9.2481    4.8387   27.3750 H       1  UNK1        0.0399
     47 H          10.5479    5.1456   28.5763 H       1  UNK1        0.0399
     48 H           7.5156    6.9020   28.0812 H       2  GLY2        0.1493
     49 HA1         8.0859    7.5612   30.8934 H       2  GLY2        0.0577
     50 HA2         6.5111    7.0350   30.2080 H       2  GLY2        0.0577
     51 H           5.5377    4.9275   25.4666 H       1  UNK1        0.0626
     52 H           4.2263    4.0327   27.3514 H       1  UNK1        0.0655
     53 H           9.7941    3.1773   25.1346 H       1  UNK1        0.0389
     54 H           9.8899    4.1026   22.2863 H       1  UNK1        0.0270
     55 H           9.0447    2.6221   22.8523 H       1  UNK1        0.0270
     56 H          11.2564    2.0891   21.9107 H       1  UNK1        0.0230
     57 H          11.1963    1.7042   23.6641 H       1  UNK1        0.0230
     58 H          12.0415    3.1847   23.0981 H       1  UNK1        0.0230
     59 H          10.1990    6.0171   24.8039 H       1  UNK1        0.0383
     60 H          11.4535    5.0155   23.9979 H       1  UNK1        0.0383
     61 H           4.2260    0.5740   28.1519 H       1  UNK1        0.0815
     62 H           3.0781    1.7438   28.8871 H       1  UNK1        0.0815
     63 H          14.6731   10.5345   23.5803 H       0  UNK0        0.0378
     64 HXT         5.6703    8.7752   31.4760 H       2  GLY2        0.2951
     65 H           2.1566    0.9977   30.7141 H       1  UNK1        0.2952
     66 H          16.0245    9.0518   22.5753 H       0  UNK0        0.2951
@<TRIPOS>BOND
     1     1     2    1
     2     1    39    1
     3     2     4    1
     4     2     3    2
     5     5     1    1
     6     5    40    1
     7     5    41    1
     8     6     5    1
     9     6    42    1
    10     6    43    1
    11     7     6    1
    12     7     8    2
    13     9     7   am
    14     9    44    1
    15    10     9    1
    16    10    11    1
    17    10    45    1
    18    11    15   am
    19    11    12    2
    20    13    10    1
    21    13    46    1
    22    13    47    1
    23    14    13    1
    24    15    16    1
    25    15    48    1
    26    16    17    1
    27    16    49    1
    28    16    50    1
    29    17    19    2
    30    17    18    1
    31    20    21    1
    32    21    33    1
    33    22    20   ar
    34    22    37    1
    35    23    22   ar
    36    23    38    1
    37    24    23   ar
    38    24    25   ar
    39    25    26   ar
    40    25    51    1
    41    26    20   ar
    42    26    52    1
    43    27    24    1
    44    27    28    2
    45    29    27    1
    46    29    30    1
    47    29    53    1
    48    30    31    1
    49    30    54    1
    50    30    55    1
    51    31    56    1
    52    31    57    1
    53    31    58    1
    54    32    29    1
    55    32    14    1
    56    32    59    1
    57    32    60    1
    58    33    34    1
    59    33    61    1
    60    33    62    1
    61    34    36    1
    62    34    35    2
    63     1    63    1
    64    18    64    1
    65    36    65    1
    66     4    66    1