diff test-data/ligand_params.sdf @ 9:90ea16534012 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
author bgruening
date Tue, 21 Dec 2021 14:18:33 +0000
parents 7b2f205b3f68
children
line wrap: on
line diff
--- a/test-data/ligand_params.sdf	Tue Jul 28 08:13:41 2020 -0400
+++ b/test-data/ligand_params.sdf	Tue Dec 21 14:18:33 2021 +0000
@@ -1,25 +1,25 @@
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.9280  -44.6820   75.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7190  -44.2180   75.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5470  -44.4040   75.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5480  -45.0510   73.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7800  -45.5040   73.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9620  -45.3300   74.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.2900  -45.2520   73.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.1270  -44.5310   73.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.9630  -44.7240   72.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.9360  -45.6290   71.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.0760  -46.3550   71.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.2400  -46.1640   72.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.0850  -44.4870   76.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.4290  -44.6740   76.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.2990  -44.2490   75.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
-   37.3310  -42.7720   75.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.7150  -42.4760   73.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
-   36.9860  -41.9560   75.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9490  -44.7080   75.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7180  -44.3220   75.8670 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5580  -44.5340   75.1370 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5940  -45.1310   73.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8490  -45.5070   73.3680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.0180  -45.3060   74.0850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.3510  -45.3610   73.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1650  -44.6760   73.3650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0150  -44.8950   72.6160 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0230  -45.7920   71.5650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.1860  -46.4820   71.2650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.3380  -46.2650   72.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.0930  -44.4880   76.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.4340  -44.6680   76.3240 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.3140  -44.2430   75.3870 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.3460  -42.7640   75.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.9770  -41.9410   75.8770 O   0  0  0  0  0  1  0  0  0  0  0  0
+   37.7250  -42.4800   73.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  2  1  0  0  0  0
   1 13  1  0  0  0  0
   3  2  2  0  0  0  0
@@ -37,14 +37,18 @@
  15 13  1  0  0  0  0
  15 14  1  1  0  0  0
  16 15  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 1
 
 >  <REMARK>
- VINA RESULT:      -6.3      0.000      0.000
+ VINA RESULT:    -6.367      0.000      0.000
+ INTER + INTRA:          -8.455
+ INTER:                  -7.819
+ INTRA:                  -0.635
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -60,7 +64,7 @@
 F 4
 
 >  <SCORE>
--6.3
+-6.367
 
 >  <RMSD_LB>
 0.000
@@ -70,34 +74,34 @@
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   31.9300  -45.2520   74.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.3420  -44.4800   75.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6900  -44.4000   75.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6560  -45.0850   74.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2090  -45.8540   73.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8670  -45.9430   73.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.1070  -45.0040   75.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.9740  -46.0760   74.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.3250  -45.9860   75.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.8420  -44.8280   75.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.0010  -43.7540   75.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.6500  -43.8410   75.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.5870  -45.3240   73.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
-   29.0480  -43.9840   72.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.1640  -45.0070   72.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
-   29.7340  -46.3080   71.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.6180  -46.7750   72.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
-   30.5400  -46.8260   70.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
+   32.0130  -45.3210   74.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9290  -46.0550   73.3740 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.2840  -45.9580   73.6510 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7600  -45.1300   74.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8140  -44.4030   75.4120 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4550  -44.4900   75.1520 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.2170  -45.0200   74.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0860  -46.1000   74.7920 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.4430  -45.9820   75.0720 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.9620  -44.7880   75.5320 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.1190  -43.7050   75.7240 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.7630  -43.8200   75.4460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.6700  -45.4250   73.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.0800  -44.0510   72.7610 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.2160  -45.0380   72.5440 C   0  0  2  0  0  3  0  0  0  0  0  0
+   29.8020  -46.3050   71.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6050  -46.7790   70.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6760  -46.7710   72.0620 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  6  1  0  0  0  0
   2  3  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
   4  7  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  4  1  0  0  0  0
+  4  5  1  0  0  0  0
   6  5  2  0  0  0  0
-  6  1  1  0  0  0  0
   7 12  1  0  0  0  0
   8  7  2  0  0  0  0
   8  9  1  0  0  0  0
@@ -107,15 +111,19 @@
  13  1  1  0  0  0  0
  15 14  1  1  0  0  0
  15 13  1  0  0  0  0
- 16 17  1  0  0  0  0
+ 16 18  1  0  0  0  0
  16 15  1  0  0  0  0
- 18 16  2  0  0  0  0
+ 17 16  2  0  0  0  0
 M  END
 >  <MODEL>
 2
 
 >  <REMARK>
- VINA RESULT:      -5.8      3.273      7.169
+ VINA RESULT:    -5.833      3.243      7.233
+ INTER + INTRA:          -7.796
+ INTER:                  -7.263
+ INTRA:                  -0.534
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -131,54 +139,54 @@
 F 4
 
 >  <SCORE>
--5.8
+-5.833
 
 >  <RMSD_LB>
-3.273
+3.243
 
 >  <RMSD_UB>
-7.169
+7.233
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.0020  -41.9370   79.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.0170  -42.8150   78.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.8240  -43.6790   77.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6200  -43.6940   76.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6170  -42.7990   77.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7940  -41.9260   78.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.4050  -44.6220   75.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.1490  -45.1780   75.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.9610  -46.0370   74.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.0130  -46.3520   73.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2660  -45.8130   73.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.4570  -44.9540   74.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2070  -41.0870   80.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
-   36.0800  -39.6510   80.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6000  -39.7440   79.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
-   33.7150  -38.8300   80.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.0490  -38.6300   81.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7030  -38.3580   80.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  1  1  0  0  0  0
-  3  2  2  0  0  0  0
-  4  5  2  0  0  0  0
-  4  3  1  0  0  0  0
-  5  6  1  0  0  0  0
-  6  1  2  0  0  0  0
-  7  4  1  0  0  0  0
-  8  7  1  0  0  0  0
-  9  8  2  0  0  0  0
- 10 11  2  0  0  0  0
+   31.4720  -45.0480   73.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.4490  -45.6890   72.9100 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7640  -45.7080   73.3520 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1370  -45.0910   74.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.1320  -44.4530   75.2930 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.8120  -44.4260   74.8690 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.5500  -45.1060   75.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.0870  -44.0380   75.7590 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.4030  -44.0680   76.2050 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.2060  -45.1610   75.9460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.6950  -46.2290   75.2270 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.3800  -46.2020   74.7790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.1710  -45.0350   73.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.5090  -43.2950   71.7650 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.9270  -44.7550   71.8430 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.8610  -45.7310   71.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7970  -46.8450   71.9110 O   0  0  0  0  0  1  0  0  0  0  0  0
+   28.1360  -45.3510   70.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
  10  9  1  0  0  0  0
- 11 12  1  0  0  0  0
+ 11 10  2  0  0  0  0
  12  7  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  1  0  0  0
  15 13  1  0  0  0  0
- 15 14  1  1  0  0  0
- 15 16  1  0  0  0  0
+ 16 15  1  0  0  0  0
  16 17  1  0  0  0  0
  18 16  2  0  0  0  0
 M  END
@@ -186,7 +194,11 @@
 3
 
 >  <REMARK>
- VINA RESULT:      -5.7      4.148      5.451
+ VINA RESULT:    -5.755      3.616      7.208
+ INTER + INTRA:          -7.700
+ INTER:                  -7.033
+ INTRA:                  -0.667
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -202,62 +214,66 @@
 F 4
 
 >  <SCORE>
--5.7
+-5.755
 
 >  <RMSD_LB>
-4.148
+3.616
 
 >  <RMSD_UB>
-5.451
+7.208
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.2200  -45.3400   74.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9150  -44.7110   75.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6060  -44.3450   76.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5730  -44.5930   75.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9120  -45.2260   73.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2150  -45.6020   73.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.1630  -44.2010   75.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.2890  -43.8100   74.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.9760  -43.4520   74.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.5050  -43.4850   76.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.3540  -43.8680   77.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.6670  -44.2260   76.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.5250  -45.6950   74.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.5860  -44.0250   73.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.5350  -44.6950   74.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
-   38.8370  -45.3820   74.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   39.0110  -46.5580   74.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   39.6330  -44.7200   75.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
+   29.8880  -45.4230   72.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.9900  -46.2270   71.8500 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.1430  -46.1140   72.6110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.2310  -45.2010   73.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.1060  -44.4060   73.9330 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.9430  -44.5070   73.1850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4690  -45.0730   74.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7200  -45.4540   73.9940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.8670  -45.3240   74.7680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.7950  -44.8060   76.0460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5670  -44.4230   76.5600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4180  -44.5520   75.7890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.7500  -45.5440   71.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.2460  -44.2620   69.4530 C   0  0  0  0  0  1  0  0  0  0  0  0
+   28.8770  -45.5520   69.9530 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.1970  -46.8160   69.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8390  -47.8830   69.4870 O   0  0  0  0  0  1  0  0  0  0  0  0
+   27.0450  -46.6900   68.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
   2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
   4  7  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  4  1  0  0  0  0
   6  5  2  0  0  0  0
-  6  1  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8  7  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  2  0  0  0  0
- 12 11  1  0  0  0  0
- 13 15  1  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
  13  1  1  0  0  0  0
  15 14  1  6  0  0  0
- 15 16  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 4
 
 >  <REMARK>
- VINA RESULT:      -5.6      2.189      3.077
+ VINA RESULT:    -5.684      4.392      7.779
+ INTER + INTRA:          -7.612
+ INTER:                  -6.951
+ INTRA:                  -0.661
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -273,54 +289,54 @@
 F 4
 
 >  <SCORE>
--5.6
+-5.684
 
 >  <RMSD_LB>
-2.189
+4.392
 
 >  <RMSD_UB>
-3.077
+7.779
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.6950  -45.0300   75.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9170  -44.4730   76.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.5710  -44.2220   76.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9690  -44.5150   75.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7790  -45.0740   74.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.1260  -45.3340   74.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.5230  -44.2470   74.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.6630  -43.8650   75.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.3180  -43.6120   75.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.8050  -43.7240   74.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.6380  -44.1000   73.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.9830  -44.3550   73.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.0310  -45.2710   75.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.5880  -46.4080   74.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.9610  -45.0570   74.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
-   38.9600  -44.0030   75.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.6440  -42.8050   75.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
-   40.0360  -44.4170   75.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1  2  2  0  0  0  0
-  3  2  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  4  1  0  0  0  0
-  6  1  1  0  0  0  0
-  7  4  1  0  0  0  0
-  7  8  2  0  0  0  0
-  9  8  1  0  0  0  0
- 10  9  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 10  1  0  0  0  0
- 12  7  1  0  0  0  0
- 15 14  1  1  0  0  0
+   35.3500  -45.2210   74.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.3590  -45.4960   73.6940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0400  -45.1610   73.9650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6770  -44.5500   75.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6970  -44.2890   76.0980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.0210  -44.6130   75.8440 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.2600  -44.1890   75.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7700  -44.1720   76.7790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.4490  -43.8280   77.0430 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.5950  -43.4870   76.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0590  -43.4980   74.7080 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.3780  -43.8420   74.4410 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.6550  -45.5620   74.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7220  -43.9640   72.9810 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.6500  -44.5450   74.3850 C   0  0  2  0  0  3  0  0  0  0  0  0
+   38.9520  -45.1860   74.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.1810  -46.3600   74.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.6930  -44.4940   75.5810 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
  15 16  1  0  0  0  0
- 15 13  1  0  0  0  0
  16 18  1  0  0  0  0
  17 16  2  0  0  0  0
 M  END
@@ -328,7 +344,11 @@
 5
 
 >  <REMARK>
- VINA RESULT:      -5.6      1.615      2.210
+ VINA RESULT:    -5.628      2.224      3.230
+ INTER + INTRA:          -7.543
+ INTER:                  -6.906
+ INTRA:                  -0.637
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -344,62 +364,66 @@
 F 4
 
 >  <SCORE>
--5.6
+-5.628
 
 >  <RMSD_LB>
-1.615
+2.224
 
 >  <RMSD_UB>
-2.210
+3.230
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.8490  -42.1210   77.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.0250  -40.7420   77.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.4560  -40.0580   78.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.7000  -40.7240   79.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.5400  -42.1100   79.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.1040  -42.8110   78.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.0830  -39.9930   80.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.8640  -39.2970   81.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2770  -38.6150   82.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9040  -38.6050   82.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.1110  -39.2890   81.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6960  -39.9710   80.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.4180  -42.7860   76.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.0360  -44.5060   76.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.5460  -44.2020   76.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
-   35.7700  -44.7930   75.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.2750  -45.7620   74.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6870  -44.2500   74.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  6  1  0  0  0  0
-  2  3  1  0  0  0  0
-  3  4  2  0  0  0  0
+   31.6600  -44.8230   74.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.3900  -44.3780   75.4660 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7610  -44.5790   75.5110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.4370  -45.2270   74.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6750  -45.6640   73.3760 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3040  -45.4690   73.3120 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.9120  -45.4480   74.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4660  -46.5580   75.1600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.8420  -46.7550   75.1880 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.6910  -45.8600   74.5680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.1640  -44.7530   73.9220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.7890  -44.5530   73.8930 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.2980  -44.6180   74.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.2160  -42.6480   73.6110 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.7210  -44.0170   73.1810 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.6260  -44.9490   72.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.4430  -44.5820   72.8070 O   0  0  0  0  0  1  0  0  0  0  0  0
+   28.9930  -46.0280   72.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
   4  7  1  0  0  0  0
-  5  4  1  0  0  0  0
-  6  5  2  0  0  0  0
-  7 12  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  6  1  2  0  0  0  0
   7  8  1  0  0  0  0
   8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
+ 10  9  1  0  0  0  0
  11 10  2  0  0  0  0
  12 11  1  0  0  0  0
- 13 15  1  0  0  0  0
+ 12  7  2  0  0  0  0
  13  1  1  0  0  0  0
- 15 14  1  6  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
  16 15  1  0  0  0  0
- 17 16  2  0  0  0  0
- 18 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 6
 
 >  <REMARK>
- VINA RESULT:      -5.2      5.053      7.668
+ VINA RESULT:    -5.608      3.503      6.983
+ INTER + INTRA:          -7.518
+ INTER:                  -6.888
+ INTRA:                  -0.630
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -415,62 +439,66 @@
 F 4
 
 >  <SCORE>
--5.2
+-5.608
 
 >  <RMSD_LB>
-5.053
+3.503
 
 >  <RMSD_UB>
-7.668
+6.983
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   31.1580  -44.4230   73.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.3580  -44.1070   74.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6040  -44.3040   75.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6760  -44.8190   74.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.4420  -45.1290   72.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.2040  -44.9360   72.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.0180  -45.0350   74.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.8310  -46.1100   74.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.0820  -46.2960   75.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.5520  -45.4140   76.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.7640  -44.3430   76.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.5130  -44.1540   75.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.9140  -44.2250   72.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
-   28.8130  -46.1110   71.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.8790  -45.1590   72.8340 C   0  0  2  0  0  0  0  0  0  0  0  0
-   27.5940  -44.3680   73.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   27.0710  -44.4300   74.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
-   27.1450  -43.7250   72.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.0730  -42.0880   76.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.2330  -40.7130   77.0420 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.6920  -40.0890   78.1560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9800  -40.8120   79.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8350  -42.1930   78.9210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.3720  -42.8340   77.8150 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3940  -40.1470   80.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0390  -40.2790   80.6420 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5070  -39.6580   81.7670 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.3120  -38.9030   82.5970 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6570  -38.7590   82.2980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1910  -39.3780   81.1750 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.6130  -42.6930   75.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.7030  -43.7850   75.6280 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.2190  -43.9730   75.9010 C   0  0  2  0  0  3  0  0  0  0  0  0
+   36.5250  -44.9230   74.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.6700  -46.1480   75.1130 O   0  0  0  0  0  1  0  0  0  0  0  0
+   35.8730  -44.4050   74.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  2  2  0  0  0  0
+  1  6  1  0  0  0  0
   2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
   4  7  1  0  0  0  0
-  4  3  2  0  0  0  0
   5  4  1  0  0  0  0
   6  5  2  0  0  0  0
-  6  1  1  0  0  0  0
+  7  8  2  0  0  0  0
   7 12  1  0  0  0  0
-  8  7  2  0  0  0  0
   8  9  1  0  0  0  0
   9 10  2  0  0  0  0
- 10 11  1  0  0  0  0
+ 11 10  1  0  0  0  0
  12 11  2  0  0  0  0
  13 15  1  0  0  0  0
  13  1  1  0  0  0  0
  15 14  1  6  0  0  0
- 15 16  1  0  0  0  0
  16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
  18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 7
 
 >  <REMARK>
- VINA RESULT:      -5.0      3.732      7.265
+ VINA RESULT:    -5.054      4.903      7.634
+ INTER + INTRA:          -6.834
+ INTER:                  -6.216
+ INTRA:                  -0.618
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -486,62 +514,66 @@
 F 4
 
 >  <SCORE>
--5.0
+-5.054
 
 >  <RMSD_LB>
-3.732
+4.903
 
 >  <RMSD_UB>
-7.265
+7.634
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   36.3160  -43.5770   76.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.7660  -42.2630   76.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.2580  -41.4430   77.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.2930  -41.9070   78.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.8590  -43.2340   77.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.3580  -44.0680   76.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.7410  -41.0300   79.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.3750  -41.0130   79.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8740  -40.1950   80.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7220  -39.3880   81.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.0790  -39.3890   80.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.5820  -40.2040   79.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.8280  -44.3780   75.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.8510  -44.0720   72.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.0660  -44.0170   74.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
-   39.1280  -44.9860   74.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   39.0420  -46.1790   74.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
-   40.0040  -44.5190   75.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
+   35.0670  -40.4790   79.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.8110  -40.2590   77.8560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.1340  -41.3250   77.0300 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.7280  -42.6310   77.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9820  -42.8200   78.5070 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6480  -41.7650   79.3430 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.0730  -43.7830   76.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3650  -44.3200   76.4220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.6720  -45.3970   75.5980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.7010  -45.9660   74.7980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.4150  -45.4490   74.8110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1060  -44.3720   75.6330 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7570  -39.4100   79.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5970  -38.4940   80.0970 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.6020  -39.4920   80.6530 C   0  0  2  0  0  3  0  0  0  0  0  0
+   34.0380  -39.1980   82.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1750  -38.7150   82.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2290  -39.4780   82.9910 O   0  0  0  0  0  1  0  0  0  0  0  0
   1  6  1  0  0  0  0
-  2  3  1  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  2  0  0  0  0
   3  4  2  0  0  0  0
-  4  7  1  0  0  0  0
-  5  4  1  0  0  0  0
-  6  5  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  2  0  0  0  0
- 11 10  1  0  0  0  0
- 12 11  2  0  0  0  0
- 13  1  1  0  0  0  0
+  3  2  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
  15 14  1  6  0  0  0
  15 16  1  0  0  0  0
- 15 13  1  0  0  0  0
+ 16 17  2  0  0  0  0
  16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
 M  END
 >  <MODEL>
 8
 
 >  <REMARK>
- VINA RESULT:      -5.0      4.650      6.732
+ VINA RESULT:    -5.021      4.804      7.233
+ INTER + INTRA:          -6.794
+ INTER:                  -6.177
+ INTRA:                  -0.616
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -557,62 +589,66 @@
 F 4
 
 >  <SCORE>
--5.0
+-5.021
 
 >  <RMSD_LB>
-4.650
+4.804
 
 >  <RMSD_UB>
-6.732
+7.233
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.6100  -44.4120   75.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7490  -43.8540   76.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.3970  -43.7370   76.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.8700  -44.1680   75.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7610  -44.7240   74.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.1160  -44.8510   74.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.4160  -44.0440   74.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.9370  -44.1560   73.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.5790  -44.0440   73.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   27.6730  -43.8270   74.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.1250  -43.7120   75.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.4820  -43.8230   75.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.9510  -44.5190   76.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.8190  -45.6060   75.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.8960  -44.4020   75.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
-   37.6070  -43.0610   75.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.9690  -42.1260   75.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.7780  -42.9890   74.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1  2  2  0  0  0  0
-  3  2  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  4  1  0  0  0  0
-  6  1  1  0  0  0  0
-  7  4  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  7  1  0  0  0  0
-  9  8  2  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 12  1  0  0  0  0
- 15 14  1  1  0  0  0
- 15 16  1  0  0  0  0
+   35.9180  -43.7410   76.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4970  -42.4730   76.7170 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.9420  -41.4470   77.4660 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.8020  -41.6540   78.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2420  -42.9390   78.2540 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7850  -43.9780   77.5140 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1990  -40.5530   79.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9130  -40.0720   78.7940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3600  -39.0500   79.5580 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0710  -38.4950   80.6040 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3470  -38.9560   80.8840 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9020  -39.9770   80.1220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.4790  -44.7490   75.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
+   35.2510  -45.5320   74.1300 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.4170  -44.6610   74.5700 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.7680  -45.1100   74.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.2270  -46.1950   74.4260 O   0  0  0  0  0  1  0  0  0  0  0  0
+   38.3290  -44.3480   73.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
+  4  7  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
  15 13  1  0  0  0  0
  16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
  18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 9
 
 >  <REMARK>
- VINA RESULT:      -4.9      1.456      2.281
+ VINA RESULT:    -4.647      4.130      6.780
+ INTER + INTRA:          -6.333
+ INTER:                  -5.734
+ INTRA:                  -0.599
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -628,12 +664,12 @@
 F 4
 
 >  <SCORE>
--4.9
+-4.647
 
 >  <RMSD_LB>
-1.456
+4.130
 
 >  <RMSD_UB>
-2.281
+6.780
 
 $$$$