← сравнение complex #4853 3D Viewer

Complex #4853 — Ir(3)

GT: {"N": 5} · Δ = +0.00
{"N": 5}
Ground Truth
0.000
Single-lig
0.000
Sequential
+0.000
Δ Sequential
Single-ligand (v1) — 153 candidates
Pred: {"S": 1}
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])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(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 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) — 153 candidates
Pred: C:6(eta)
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#2 CC(=O)[S][Ru+] 0.705
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#3 CC(=O)[S][Ru][S]C(=S)c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C 0.436
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#4 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C2[S][Ru+]<-[S]=2)c(C)c1 0.407
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#5 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[S][Ru+])c(C)c1 0.364
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#6 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.171
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#7 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(=S)[SH-]->[Ru+2])c(C)c1 0.126
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#8 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.099
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#9 CC(=O)[SH-]->[Ru+2] 0.031
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#10 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[C]2([S-])[S][Ru+2]2)c(C)c1 0.004
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#11 Cc1ccc(C(C)C)[cH](->[Ru+2])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(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#13 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C([S-])=[S]->[Ru+2])c(C)c1 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#14 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#15 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c3C)... 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#16 CC([S-])=[O]->[Ru+2] 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#17 Cc1cc(C)c(-[n+]2ccn(-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000
#18 Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)[cH](->[Ru+2])c3C)c2C(=S)[S-])c(C)c1 0.000