diff options
Diffstat (limited to 'rescinnamine_binding_affinities_pyrx.sdf')
| -rw-r--r-- | rescinnamine_binding_affinities_pyrx.sdf | 109 |
1 files changed, 109 insertions, 0 deletions
diff --git a/rescinnamine_binding_affinities_pyrx.sdf b/rescinnamine_binding_affinities_pyrx.sdf new file mode 100644 index 0000000..bdf6827 --- /dev/null +++ b/rescinnamine_binding_affinities_pyrx.sdf @@ -0,0 +1,109 @@ +6lu7cov_rescinnamine_0
+ OpenBabel03012017023D
+
+ 47 52 0 0 0 0 0 0 0 0999 V2000
+ -8.5160 20.2400 67.2070 C 0 0 0 0 0
+ -7.9520 20.4770 66.6540 C 0 0 0 0 0
+ -8.4390 18.0710 66.9740 C 0 0 0 0 0
+ -9.2420 19.2010 67.8680 C 0 0 0 0 0
+ -9.9680 18.1630 68.5280 C 0 0 0 0 0
+ -9.4050 18.4000 67.9750 C 0 0 0 0 0
+ -9.0030 17.8350 67.5280 C 0 0 0 0 0
+ -8.2770 18.8730 66.8670 C 0 0 0 0 0
+ -8.6780 19.4380 67.3140 N 0 0 0 0 0
+ -7.7120 19.1100 66.3130 C 0 0 0 0 0
+ -7.5510 19.9120 66.2070 C 0 0 0 0 0
+ -7.2330 18.6810 65.7970 N 0 0 0 0 0
+ -6.7740 19.2180 65.3710 C 0 0 0 0 0
+ -6.9700 19.9790 65.6240 C 0 0 0 0 0
+ -6.2030 19.1140 64.7850 C 0 0 0 0 0
+ -6.5960 20.6340 65.2920 C 0 0 0 0 0
+ -6.0240 20.5300 64.7060 C 0 0 0 0 0
+ -5.8280 19.7690 64.4520 C 0 0 0 0 0
+ -5.2180 19.6620 63.8280 O 0 0 0 0 0
+ -4.9170 20.3870 63.5750 C 0 0 0 0 0
+ -9.1650 17.0330 67.6340 C 0 0 0 0 0
+ -8.2000 16.7040 66.6330 O 0 0 0 0 0
+ -8.7630 16.4680 67.1870 C 0 0 0 0 0
+ -8.9260 15.6660 67.2940 O 0 0 0 0 0
+ -8.5250 15.1010 66.8470 C 0 0 0 0 0
+ -10.1310 17.3620 68.6350 C 0 0 0 0 0
+ -9.7290 16.7960 68.1880 C 0 0 0 0 0
+ -9.8910 15.9950 68.2940 O 0 0 0 0 0
+ -9.4900 15.4290 67.8470 C 0 0 0 0 0
+ -10.6940 17.1250 69.1890 O 0 0 0 0 0
+ -10.4550 15.7580 68.8490 O 0 0 0 0 0
+ -10.8570 16.3230 69.2960 C 0 0 0 0 0
+ -11.4200 16.0860 69.8490 C 0 0 0 0 0
+ -11.5830 15.2850 69.9560 C 0 0 0 0 0
+ -12.1470 15.0480 70.5100 C 0 0 0 0 0
+ -12.5490 15.6140 70.9570 C 0 0 0 0 0
+ -12.3090 14.2460 70.6170 C 0 0 0 0 0
+ -13.2750 14.5750 71.6180 C 0 0 0 0 0
+ -13.1130 15.3760 71.5110 C 0 0 0 0 0
+ -12.8730 14.0090 71.1700 C 0 0 0 0 0
+ -13.8390 14.3380 72.1720 O 0 0 0 0 0
+ -14.0010 13.5370 72.2780 C 0 0 0 0 0
+ -13.5140 15.9420 71.9580 O 0 0 0 0 0
+ -14.0780 15.7060 72.5120 C 0 0 0 0 0
+ -13.0360 13.2080 71.2770 O 0 0 0 0 0
+ -12.6340 12.6420 70.8300 C 0 0 0 0 0
+ -7.2120 17.7020 65.7050 H 0 0 0 0 0
+ 2 1 2 0 0 0
+ 1 9 1 0 0 0
+ 11 2 1 0 0 0
+ 8 3 1 0 0 0
+ 3 7 2 0 0 0
+ 9 4 1 0 0 0
+ 4 6 2 0 0 0
+ 6 5 1 0 0 0
+ 5 26 2 0 0 0
+ 7 6 1 0 0 0
+ 7 21 1 0 0 0
+ 10 8 2 0 0 0
+ 8 9 1 0 0 0
+ 12 10 1 0 0 0
+ 11 10 1 0 0 0
+ 14 11 2 0 0 0
+ 13 12 2 0 0 0
+ 47 12 1 0 0 0
+ 15 13 1 0 0 0
+ 13 14 1 0 0 0
+ 16 14 1 0 0 0
+ 18 15 2 0 0 0
+ 17 16 2 0 0 0
+ 18 17 1 0 0 0
+ 19 18 1 0 0 0
+ 20 19 1 0 0 0
+ 23 21 1 0 0 0
+ 21 27 2 0 0 0
+ 22 23 2 0 0 0
+ 25 24 1 0 0 0
+ 24 29 1 0 0 0
+ 27 26 1 0 0 0
+ 26 30 1 0 0 0
+ 27 28 1 0 0 0
+ 29 28 1 0 0 0
+ 30 32 1 0 0 0
+ 31 32 2 0 0 0
+ 32 33 1 0 0 0
+ 33 34 2 0 0 0
+ 34 35 1 0 0 0
+ 35 37 2 0 0 0
+ 35 36 1 0 0 0
+ 36 39 2 0 0 0
+ 37 40 1 0 0 0
+ 40 38 2 0 0 0
+ 39 38 1 0 0 0
+ 38 41 1 0 0 0
+ 39 43 1 0 0 0
+ 40 45 1 0 0 0
+ 41 42 1 0 0 0
+ 43 44 1 0 0 0
+ 46 45 1 0 0 0
+M RAD 19 1 2 2 2 3 2 4 2 5 2 15 2 16 2 17 2 20 4 23 2 25 4 29 3 33 2 34 2 36 2 37 2 42 4 44 4 46 4
+M END
+> <Vina Binding Affinity>
+-14.3
+
+$$$$
|