← сравнение complex #682 3D Viewer

Complex #682 — Ru(2)

GT: {"S": 2, "N": 1} · Δ = -0.17
{"S": 2, "N": 1}
Ground Truth
0.167
Single-lig
0.000
Sequential
-0.167
Δ Sequential
Single-ligand (v1) — 144 candidates
Pred: {"S": 1}
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
Sequential multi-lig (v2) — 144 candidates
Pred: {"S": 7}
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#2 CC(=O)[S][Ru+] 0.722
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#3 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[S][Ru+])c(C)c1 0.396
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#4 CC(=O)[S][Ru][S]C(=S)C1=[N+](c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C 0.379
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#5 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C2[S][Ru+]<-[S]=2)c(C)c1 0.375
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.166
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#7 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C(=S)[SH-]->[Ru+2])c(C)c1 0.116
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#9 CC(=O)[SH-]->[Ru+2] 0.028
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#10 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#11 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#13 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#14 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)=C... 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#15 CC([S-])=[O]->[Ru+2] 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#16 Cc1cc(C)c([N+]2=C(C(=S)[S-])N(c3c(C)cc(C)[cH](->[Ru+2])c3C)CC2)c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)[cH](->[Ru+2])c3C)=C2C(=S)[S-])c(C)c1 0.000