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  • Forked from 713 / Warden / Warden - archive
    Source project has a limited visibility.
    ace2-hit.mol2 3.87 KiB
    @<TRIPOS>MOLECULE
    ace2_r_r2.top2000.poses.plain/3_Z1137565832_1_T2.pdb
     37 41 0 0 0
    SMALL
    GASTEIGER
    
    @<TRIPOS>ATOM
          1  C         64.7720   85.9180   38.1090 C.3     1  LIG1        0.0799
          2  C         64.6440   84.6900   37.1570 C.3     1  LIG1        0.0306
          3  C         65.2660   83.4260   37.8080 C.3     1  LIG1        0.0927
          4  N         66.6560   83.6710   38.1790 N.pl3   1  LIG1       -0.2919
          5  C         67.7080   82.9280   37.6260 C.ar    1  LIG1        0.1520
          6  C         69.0970   83.1860   37.8250 C.ar    1  LIG1        0.0393
          7  C         70.0830   82.4100   37.1810 C.ar    1  LIG1        0.0436
          8  C         69.6450   81.3740   36.3510 C.ar    1  LIG1        0.1867
          9  N         70.3370   80.5030   35.6050 N.ar    1  LIG1       -0.1270
         10  N         69.4700   79.7480   35.0040 N.ar    1  LIG1       -0.1228
         11  C         68.2200   80.1120   35.3570 C.ar    1  LIG1        0.2583
         12  N         68.3350   81.1470   36.2040 N.ar    1  LIG1       -0.1866
         13  N         67.4230   81.8700   36.8030 N.ar    1  LIG1       -0.1473
         14  C         66.8190   84.7600   39.1350 C.3     1  LIG1        0.0927
         15  C         66.2560   86.0870   38.5570 C.3     1  LIG1        0.0306
         16  N         64.4520   87.4670   36.2150 N.am    1  LIG1       -0.2979
         17  H         64.9740   86.7650   35.7110 H       1  LIG1        0.1498
         18  C         64.2290   87.1720   37.5220 C.2     1  LIG1        0.2224
         19  O         63.5690   87.9550   38.2480 O.2     1  LIG1       -0.2751
         20  C         64.0160   88.6470   35.5420 C.3     1  LIG1        0.1559
         21  C         65.9650   88.2170   32.5700 C.ar    1  LIG1        0.1629
         22  N         65.8040   88.0390   33.8860 N.ar    1  LIG1       -0.3232
         23  H         66.4190   87.5270   34.5040 H       1  LIG1        0.1686
         24  C         64.6770   88.6690   34.2330 C.ar    1  LIG1        0.1601
         25  N         64.1890   89.2810   33.1430 N.ar    1  LIG1       -0.1318
         26  N         64.9640   89.0070   32.1450 N.ar    1  LIG1       -0.1293
         27  F         69.9260   86.0280   29.3520 F       1  LIG1       -0.2042
         28  C         68.9880   86.5420   30.0990 C.ar    1  LIG1        0.1401
         29  C         67.6590   86.0900   29.9830 C.ar    1  LIG1        0.0297
         30  C         66.6500   86.6450   30.7950 C.ar    1  LIG1        0.0053
         31  C         66.9590   87.6470   31.7450 C.ar    1  LIG1        0.0359
         32  C         68.2970   88.0990   31.8400 C.ar    1  LIG1        0.0053
         33  C         69.3030   87.5560   31.0230 C.ar    1  LIG1        0.0297
         34  C         66.9850   79.4910   34.8440 C.3     1  LIG1        0.4541
         35  F         67.3150   78.4110   34.0640 F       1  LIG1       -0.1631
         36  F         66.2460   80.3690   34.0910 F       1  LIG1       -0.1631
         37  F         66.1920   79.0650   35.8800 F       1  LIG1       -0.1631
    @<TRIPOS>BOND
         1     1     2    1
         2     1    18    1
         3     1    15    1
         4     2     3    1
         5     3     4    1
         6     4     5    1
         7     4    14    1
         8     5    13   ar
         9     5     6   ar
        10     6     7   ar
        11     7     8   ar
        12     8     9   ar
        13     8    12   ar
        14     9    10   ar
        15    10    11   ar
        16    11    34    1
        17    11    12   ar
        18    12    13   ar
        19    14    15    1
        20    16    20    1
        21    16    17    1
        22    16    18   am
        23    18    19    2
        24    20    24    1
        25    21    31    1
        26    21    26   ar
        27    21    22   ar
        28    22    24   ar
        29    22    23    1
        30    24    25   ar
        31    25    26   ar
        32    27    28    1
        33    28    29   ar
        34    28    33   ar
        35    29    30   ar
        36    30    31   ar
        37    31    32   ar
        38    32    33   ar
        39    34    35    1
        40    34    36    1
        41    34    37    1