[3b722e]: / tests / data / pdbbind / 4yef / 4yef_ligand.sdf

Download this file

323 lines (316 with data), 10.7 kB

4yef_ligand

Created by X-TOOL on Sun Nov 13 14:28:09 2016
147154  0  0  0  0  0  0  0  0999 V2000
  -11.8790   -9.0110    9.7020  O 0  0  0  2  0  2
  -10.5400   -8.6570    9.2700  C 0  0  0  3  0  4
   -9.6810   -9.8660    9.0930  C 0  0  0  2  0  4
   -8.1630   -9.5360    9.0100  C 0  0  0  2  0  4
   -7.6720   -9.0820   10.2720  O 0  0  0  1  0  2
   -7.0290   -7.8250   10.3510  C 0  0  0  2  0  4
   -5.7580   -8.0570   11.1720  C 0  0  0  2  0  4
   -4.9770   -9.1110   10.5970  O 0  0  0  2  0  2
   -6.1190   -8.4200   12.6020  C 0  0  0  2  0  4
   -4.9440   -8.5840   13.4200  O 0  0  0  2  0  2
   -7.8350   -6.8570   11.0010  O 0  0  0  1  0  2
   -8.2780   -7.1810   12.3140  C 0  0  0  2  0  4
   -9.1960   -6.0480   12.7200  C 0  0  0  3  0  4
  -10.4360   -6.2190   11.9700  O 0  0  0  2  0  2
   -7.0430   -7.3440   13.1930  C 0  0  0  2  0  4
   -7.4120   -7.7580   14.5040  O 0  0  0  1  0  2
   -7.2650   -6.8520   15.5880  C 0  0  0  2  0  4
   -6.4670   -7.5530   16.6820  C 0  0  0  2  0  4
   -5.1780   -7.9550   16.1840  O 0  0  0  2  0  2
   -7.1980   -8.7860   17.1880  C 0  0  0  2  0  4
   -6.4540   -9.3280   18.2860  O 0  0  0  2  0  2
   -8.6050   -6.5530   16.0680  O 0  0  0  1  0  2
   -9.3120   -7.7780   16.3270  C 0  0  0  2  0  4
  -10.8150   -7.5050   16.4760  C 0  0  0  3  0  4
  -10.9190   -6.6580   17.6070  O 0  0  0  2  0  2
   -8.6400   -8.4230   17.5730  C 0  0  0  2  0  4
   -9.2780   -9.6450   17.9340  O 0  0  0  1  0  2
   -9.9940   -9.6350   19.1880  C 0  0  0  2  0  4
   -9.4390  -10.7290   20.0920  C 0  0  0  2  0  4
   -8.0390  -10.5150   20.2370  O 0  0  0  2  0  2
   -9.7360  -12.0830   19.4640  C 0  0  0  2  0  4
   -9.3470  -13.1660   20.3100  O 0  0  0  2  0  2
  -11.3780   -9.8320   18.9190  O 0  0  0  1  0  2
  -11.7130  -11.0490   18.2710  C 0  0  0  2  0  4
  -13.1990  -11.0590   18.0040  C 0  0  0  3  0  4
  -13.4670   -9.9070   17.1870  O 0  0  0  2  0  2
  -10.0720  -10.5250    7.8900  O 0  0  0  1  0  2
   -9.4280  -11.7280    7.5620  C 0  0  0  2  0  4
   -7.9320  -11.4300    7.3760  C 0  0  0  2  0  4
   -7.2500  -12.6450    7.1390  O 0  0  0  2  0  2
   -7.3630  -10.7420    8.6060  C 0  0  0  2  0  4
   -5.9730  -10.3360    8.3790  O 0  0  0  2  0  2
   -9.5830  -12.5750    8.6600  O 0  0  0  1  0  2
  -10.2710  -13.8000    8.3010  C 0  0  0  2  0  4
  -11.7200  -13.7090    8.6960  C 0  0  0  2  0  4
  -12.6010  -12.9060    7.7250  C 0  0  0  3  0  4
  -13.4480  -12.1730    8.6180  O 0  0  0  2  0  2
  -12.3910  -14.9590    9.0200  O 0  0  0  1  0  2
  -11.6330  -16.0730    9.5060  C 0  0  0  2  0  4
  -10.3370  -16.2600    8.7480  C 0  0  0  2  0  4
   -9.5380  -17.3620    9.2510  O 0  0  0  2  0  2
   -9.5240  -14.9850    8.8510  C 0  0  0  2  0  4
   -8.3940  -15.1620    8.0260  O 0  0  0  2  0  2
  -11.3880  -15.8280   10.8830  O 0  0  0  1  0  2
  -12.1200  -16.6420   11.8110  C 0  0  0  2  0  4
  -13.1590  -15.8640   12.6340  C 0  0  0  2  0  4
  -14.3090  -15.3260   11.8050  C 0  0  0  3  0  4
  -14.7790  -16.3810   10.9540  O 0  0  0  2  0  2
  -13.7500  -16.7410   13.6000  O 0  0  0  1  0  2
  -12.8620  -17.3140   14.5450  C 0  0  0  2  0  4
  -11.8440  -18.1400   13.7730  C 0  0  0  2  0  4
  -10.8670  -18.7020   14.6400  O 0  0  0  2  0  2
  -11.1100  -17.2830   12.7530  C 0  0  0  2  0  4
  -10.1920  -18.1010   12.0220  O 0  0  0  2  0  2
  -12.1940  -16.2890   15.2590  O 0  0  0  1  0  2
  -12.5340  -16.0400   16.6160  C 0  0  0  2  0  4
  -13.2270  -14.6830   16.7950  C 0  0  0  2  0  4
  -13.4190  -14.3970   18.1810  O 0  0  0  1  0  2
  -14.5840  -14.6330   16.1570  C 0  0  0  3  0  4
  -15.3550  -15.6550   16.7880  O 0  0  0  2  0  2
  -11.2360  -16.0430   17.3870  C 0  0  0  2  0  4
  -10.5400  -17.2930   17.2710  O 0  0  0  2  0  2
  -11.5110  -15.7080   18.8440  C 0  0  0  2  0  4
  -10.2390  -15.6680   19.4860  O 0  0  0  2  0  2
  -12.2070  -14.3570   18.9240  C 0  0  0  2  0  4
  -11.2900  -13.4080   18.3670  O 0  0  0  1  0  2
  -11.1860  -12.2170   19.1080  C 0  0  0  2  0  4
  -11.8317   -9.4698   10.5325  H 0  0  0  1  0  1
  -10.0826   -8.0019   10.0261  H 0  0  0  1  0  1
  -10.6042   -8.1215    8.3113  H 0  0  0  1  0  1
   -9.8446  -10.5384    9.9480  H 0  0  0  1  0  1
   -8.0192   -8.7432    8.2611  H 0  0  0  1  0  1
   -6.7762   -7.4685    9.3416  H 0  0  0  1  0  1
   -5.1633   -7.1316   11.1755  H 0  0  0  1  0  1
   -5.4881   -9.9117   10.5844  H 0  0  0  1  0  1
   -6.6622   -9.3764   12.5884  H 0  0  0  1  0  1
   -5.2047   -8.8099   14.3052  H 0  0  0  1  0  1
   -8.8424   -8.1252   12.3136  H 0  0  0  1  0  1
   -8.7349   -5.0803   12.4732  H 0  0  0  1  0  1
   -9.3979   -6.0931   13.8004  H 0  0  0  1  0  1
  -10.8220   -7.0598   12.1859  H 0  0  0  1  0  1
   -6.5084   -6.3841   13.2464  H 0  0  0  1  0  1
   -6.7528   -5.9326   15.2683  H 0  0  0  1  0  1
   -6.3272   -6.8522   17.5182  H 0  0  0  1  0  1
   -5.2938   -8.5520   15.4542  H 0  0  0  1  0  1
   -7.2353   -9.5370   16.3852  H 0  0  0  1  0  1
   -5.5820   -9.5628   17.9910  H 0  0  0  1  0  1
   -9.1812   -8.4588   15.4730  H 0  0  0  1  0  1
  -11.3645   -8.4432   16.6428  H 0  0  0  1  0  1
  -11.2085   -7.0040   15.5793  H 0  0  0  1  0  1
  -10.4296   -5.8592   17.4491  H 0  0  0  1  0  1
   -8.6584   -7.7190   18.4180  H 0  0  0  1  0  1
   -9.8585   -8.6613   19.6814  H 0  0  0  1  0  1
   -9.9192  -10.6764   21.0803  H 0  0  0  1  0  1
   -7.6239  -10.5531   19.3834  H 0  0  0  1  0  1
   -9.1503  -12.1528   18.5356  H 0  0  0  1  0  1
   -9.5492  -13.9894   19.8816  H 0  0  0  1  0  1
  -11.2022  -11.0847   17.2975  H 0  0  0  1  0  1
  -13.7569  -10.9939   18.9498  H 0  0  0  1  0  1
  -13.4848  -11.9785   17.4722  H 0  0  0  1  0  1
  -14.3957   -9.8687   16.9904  H 0  0  0  1  0  1
   -9.8549  -12.1751    6.6521  H 0  0  0  1  0  1
   -7.8029  -10.7675    6.5074  H 0  0  0  1  0  1
   -7.3728  -13.2257    7.8808  H 0  0  0  1  0  1
   -7.3854  -11.4633    9.4362  H 0  0  0  1  0  1
   -5.6377   -9.9090    9.1585  H 0  0  0  1  0  1
  -10.2469  -13.8913    7.2051  H 0  0  0  1  0  1
  -11.7089  -13.1339    9.6336  H 0  0  0  1  0  1
  -13.1881  -13.5721    7.0757  H 0  0  0  1  0  1
  -11.9955  -12.2291    7.1044  H 0  0  0  1  0  1
  -14.0449  -11.6323    8.1142  H 0  0  0  1  0  1
  -12.2307  -16.9902    9.3989  H 0  0  0  1  0  1
  -10.5759  -16.4557    7.6923  H 0  0  0  1  0  1
   -8.7401  -17.4322    8.7402  H 0  0  0  1  0  1
   -9.2330  -14.8015    9.8958  H 0  0  0  1  0  1
   -7.8939  -15.9095    8.3320  H 0  0  0  1  0  1
  -12.6459  -17.4273   11.2482  H 0  0  0  1  0  1
  -12.6530  -15.0284   13.1396  H 0  0  0  1  0  1
  -13.9632  -14.4799   11.1930  H 0  0  0  1  0  1
  -15.1213  -14.9918   12.4672  H 0  0  0  1  0  1
  -15.0732  -17.1097   11.4879  H 0  0  0  1  0  1
  -13.4171  -17.9541   15.2465  H 0  0  0  1  0  1
  -12.3746  -18.9506   13.2521  H 0  0  0  1  0  1
  -10.4085  -18.0042   15.0932  H 0  0  0  1  0  1
  -10.5516  -16.4921   13.2752  H 0  0  0  1  0  1
   -9.7326  -17.5674   11.3844  H 0  0  0  1  0  1
  -13.1981  -16.8357   16.9845  H 0  0  0  1  0  1
  -12.5895  -13.9080   16.3445  H 0  0  0  1  0  1
  -14.5056  -14.8258   15.0769  H 0  0  0  1  0  1
  -15.0472  -13.6489   16.3212  H 0  0  0  1  0  1
  -15.4074  -15.4805   17.7203  H 0  0  0  1  0  1
  -10.5889  -15.2582   16.9683  H 0  0  0  1  0  1
  -10.3416  -17.4601   16.3571  H 0  0  0  1  0  1
  -12.1461  -16.4785   19.3055  H 0  0  0  1  0  1
   -9.6996  -15.0018   19.0764  H 0  0  0  1  0  1
  -12.4283  -14.1004   19.9705  H 0  0  0  1  0  1
  -11.7835  -12.2892   20.0288  H 0  0  0  1  0  1
  1  2  1  0  0  2
  2  3  1  0  0  2
  3  4  1  0  0  1
  3 37  1  0  0  1
  4  5  1  0  0  1
  4 41  1  0  0  1
  5  6  1  0  0  1
  6  7  1  0  0  1
  6 11  1  0  0  1
  7  8  1  0  0  2
  7  9  1  0  0  1
  9 10  1  0  0  2
  9 15  1  0  0  1
 11 12  1  0  0  1
 12 13  1  0  0  2
 12 15  1  0  0  1
 13 14  1  0  0  2
 15 16  1  0  0  1
 16 17  1  0  0  1
 17 18  1  0  0  1
 17 22  1  0  0  1
 18 19  1  0  0  2
 18 20  1  0  0  1
 20 21  1  0  0  2
 20 26  1  0  0  1
 22 23  1  0  0  1
 23 24  1  0  0  2
 23 26  1  0  0  1
 24 25  1  0  0  2
 26 27  1  0  0  1
 27 28  1  0  0  1
 28 29  1  0  0  1
 28 33  1  0  0  1
 29 30  1  0  0  2
 29 31  1  0  0  1
 31 32  1  0  0  2
 31 77  1  0  0  1
 33 34  1  0  0  1
 34 35  1  0  0  2
 34 77  1  0  0  1
 35 36  1  0  0  2
 37 38  1  0  0  1
 38 39  1  0  0  1
 38 43  1  0  0  1
 39 40  1  0  0  2
 39 41  1  0  0  1
 41 42  1  0  0  2
 43 44  1  0  0  1
 44 45  1  0  0  1
 44 52  1  0  0  1
 45 46  1  0  0  2
 45 48  1  0  0  1
 46 47  1  0  0  2
 48 49  1  0  0  1
 49 50  1  0  0  1
 49 54  1  0  0  1
 50 51  1  0  0  2
 50 52  1  0  0  1
 52 53  1  0  0  2
 54 55  1  0  0  1
 55 56  1  0  0  1
 55 63  1  0  0  1
 56 57  1  0  0  2
 56 59  1  0  0  1
 57 58  1  0  0  2
 59 60  1  0  0  1
 60 61  1  0  0  1
 60 65  1  0  0  1
 61 62  1  0  0  2
 61 63  1  0  0  1
 63 64  1  0  0  2
 65 66  1  0  0  1
 66 67  1  0  0  1
 66 71  1  0  0  1
 67 68  1  0  0  1
 67 69  1  0  0  2
 68 75  1  0  0  1
 69 70  1  0  0  2
 71 72  1  0  0  2
 71 73  1  0  0  1
 73 74  1  0  0  2
 73 75  1  0  0  1
 75 76  1  0  0  1
 76 77  1  0  0  1
  1 78  1  0  0  2
  2 79  1  0  0  2
  2 80  1  0  0  2
  3 81  1  0  0  2
  4 82  1  0  0  2
  6 83  1  0  0  2
  7 84  1  0  0  2
  8 85  1  0  0  2
  9 86  1  0  0  2
 10 87  1  0  0  2
 12 88  1  0  0  2
 13 89  1  0  0  2
 13 90  1  0  0  2
 14 91  1  0  0  2
 15 92  1  0  0  2
 17 93  1  0  0  2
 18 94  1  0  0  2
 19 95  1  0  0  2
 20 96  1  0  0  2
 21 97  1  0  0  2
 23 98  1  0  0  2
 24 99  1  0  0  2
 24100  1  0  0  2
 25101  1  0  0  2
 26102  1  0  0  2
 28103  1  0  0  2
 29104  1  0  0  2
 30105  1  0  0  2
 31106  1  0  0  2
 32107  1  0  0  2
 34108  1  0  0  2
 35109  1  0  0  2
 35110  1  0  0  2
 36111  1  0  0  2
 38112  1  0  0  2
 39113  1  0  0  2
 40114  1  0  0  2
 41115  1  0  0  2
 42116  1  0  0  2
 44117  1  0  0  2
 45118  1  0  0  2
 46119  1  0  0  2
 46120  1  0  0  2
 47121  1  0  0  2
 49122  1  0  0  2
 50123  1  0  0  2
 51124  1  0  0  2
 52125  1  0  0  2
 53126  1  0  0  2
 55127  1  0  0  2
 56128  1  0  0  2
 57129  1  0  0  2
 57130  1  0  0  2
 58131  1  0  0  2
 60132  1  0  0  2
 61133  1  0  0  2
 62134  1  0  0  2
 63135  1  0  0  2
 64136  1  0  0  2
 66137  1  0  0  2
 67138  1  0  0  2
 69139  1  0  0  2
 69140  1  0  0  2
 70141  1  0  0  2
 71142  1  0  0  2
 72143  1  0  0  2
 73144  1  0  0  2
 74145  1  0  0  2
 75146  1  0  0  2
 77147  1  0  0  2
M  END
> <MOLECULAR_FORMULA>
C42H70O35

> <MOLECULAR_WEIGHT>
1134.4

> <NUM_HB_ATOMS>
35 

> <NUM_ROTOR>
7  

> <XLOGP2>
-13.67

$$$$