| 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 |