compound | Fitting points | Interatomic distance | RMS |
3-nitrotyrosine | C3’C2’C8 | 0.09, 0.10, 0.03 | 0.0108 |
6-hydroxydopamine | O3O2’C3’ | 0.04, 0.02, 0.04 | 0.0024 |
17β-estradiol | C4’C2’C2 | 0.10, 0.09, 0.03 | 0.0064 |
20-hydroxyecdysone | N9C1’O8 | 0.10, 0.08, 0.03 | 0.0109 |
acerogenin | C1’C4’O9 | 0.07, 0.07, 0.09 | 0.0028 |
acetylcarnitine | C1’C3’O8 | 0.10, 0.11, 0.11 | 0.0251 |
acetylcarnitine | C1’C3’O3 | 0.09, 0.07, 0.04 | 0.0055 |
ambroxol | C8N9O8 | 0.02, 0.07, 0.05 | 0.0045 |
astilbin | C4’O9N1 | 0.03, 0.03, 0.01 | 0.0012 |
atorvastin | C1’C2’O5 | 0.08, 0.10, 0.08 | 0.0018 |
β-lapachone | C4’C3’O8 | 0.08, 0.05, 0.11 | 0.0005 |
C6-ceramide | C2’C1’C8 | 0.03, 0.02, 0.05 | 0.0015 |
cannabidiol | C2’C4’C3’ | 0.08, 0.08, 0.05 | 0.0034 |
citicoline | P1O3C6 | 0.11, 0.01, 0.11 | 0.0033 |
cuprizone | N9C1O3 | 0.08, 0.12, 0.04 | 0.0168 |
dexamethasone | O6C2O3 | 0.05, 0.02, 0.05 | 0.0011 |
dexrazoxane | C4N3O5 | 0.10, 0.13, 0.05 | 0.0128 |
embelin | C4’C3’O8 | 0.04, 0.04, 0.04 | 0.0020 |
ethidium | C8O9C2’ | 0.02, 0.06, 0.08 | 0.0067 |
fasudil | C2’N9O5 | 0.10, 0.09, 0.06 | 0.0137 |
fingolimod | C4O3C4’ | 0.06, 0.11, 0.08 | 0.0007 |
geniposide | C2C3’O3 | 0.09, 0.03, 0.05 | 0.0053 |
gliclazide | C3’O3P1 | 0.05, 0.07, 0.04 | 0.0174 |
glucose | C3’O9C4’ | 0.08, 0.09, 0.06 | 0.0025 |
glucose | O9C1’C8 | 0.00, 0.01, 0.01 | 0.0008 |
isofagomine | O5C4’C2’ | 0.06, 0.07, 0.12 | 0.0075 |
levodopa | C4N9C2’ | 008, 0.11, 0.03 | 0.0168 |
licochalcone | C6C5C2’ | 0.05, 0.10, 0.06 | 0.0126 |
loganin | O2C3’O3 | 0.02, 0.03, 0.02 | 0.0058 |
lysophosphatidylcholine | O2O3O5 | 0.11, 0.08, 0.06 | 0.0090 |
magnol | O2C2’O5 | 0.08, 0.04, 0.05 | 0.0094 |
mdivi-1 | C4’C3’C2 | 0.08, 0.07, 0.01 | 0.0065 |
metamphetamine | C4’C3’C2 | 0.05, 0.10, 0.08 | 0.0041 |
metformin | C3’O3O5 | 0.04, 0.04, 0.04 | 0.0054 |
metformin | C2N3C4 | 0.01, 0.01, 0.01 | 0.0045 |
monomethylfumarate | O2C3’O8 | 0.11, 0.01, 0.10 | 0.0101 |
MPTP | C3’C1’N1 | 0.11, 0.06, 0.12 | 0.0155 |
NE52-QQ57 | C6N7C3’ | 0.09, 0.09, 0.05 | 0.0195 |
nicotinamide | O3C4’C3’ | 0.05, 0.06, 0.12 | 0.0068 |
nicotinamide | O6C6C4 | 0.03, 0.07, 0.04 | 0.0110 |
nitrovinylbenzoic acid | O8C8C2’ | 0.05, 0.07, 0.08 | 0.0077 |
orientin | C6C5O7 | 0.03, 0.03, 0.01 | 0.0026 |
palmitic acid | C3’C2’C6 | 0.08, 0.09, 0.03 | 0.0114 |
papaverine | C6C2C4’ | 0.07, 0.09, 0.03 | 0.0163 |
paraquat | N1C2C1’ | 0.03, 0.03, 0.01 | 0.0046 |
pentylenetetrazole | C3’C2’O9 | 0.11, 0.11, 0.07 | 0.0003 |
pentylenetetrazole | C4C5N7 | 0.04, 0.02, 0.03 | 0.0014 |
riluzole | C4’C3’O8 | 0.07, 0.08, 0.06 | 0.0046 |
rotenone | O6C6C1’ | 0.07, 0.07, 0.01 | 0.0036 |
schizandrin A | C2C8C2’ | 0.04, 0.04, 0.05 | 0.0074 |
silibinin | O9C1’C6 | 0.07, 0.05, 0.11 | 0.0005 |
sphingosine | C4’C2’O3 | 0.09, 0.10, 0.11 | 0.0173 |
sphingosine-1-phosphate | P1C4’O3 | 0.12, 0.11, 0.06 | 0.0091 |
streptozotocin | 09C1’C8 | 0.02, 0.02, 0.01 | 0.0050 |
sulforaphane | C8N9O7 | 0.02, 0.14, 0.15 | 0.0072 |
taraxasterol | C3’C2’N1 | 0.09, 0.12, 0.05 | 0.0148 |
taurine | O307O8 | 0.06, 0.08, 0.10 | 0.0059 |
telmisartan | N7C5C4’ | 0.04, 0.07, 0.05 | 0.0065 |
thymoquinone | O8C3’C4’ | 0.15, 0.06, 0.10 | 0.0065 |
ursolic acid | N9C1’O8 | 0.05, 0.07, 0.02 | 0.0009 |
xanomeline | O5O3N9 | 0.04, 0.05, 0.04 | 0.0016 |
vitamin D3 | C3’C2’C2 | 0.13, 0.06, 0.07 | 0.0008 |
Y-27632 | C3’C2’C2 | 0.04, 0.04, 0.03 | 0.0066 |