[
  {
    "molid": "mol18462",
    "smiles": "CN(C)c1ccnc(N2CCc3ccccc3C2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -3.0969769954681396,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cc[nH+]c(N2CCc3ccccc3C2)c1",
        "std_free_energy": -9.417957305908203,
        "relative_population": 0.5003923664954358
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -8.220075607299805,
        "relative_population": 0.15103488325407258
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccnc([NH+]2CCc3ccccc3C2)c1",
        "std_free_energy": -9.056411743164062,
        "relative_population": 0.34857275025049156
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]