[
  {
    "molid": "mol13463",
    "smiles": "Nc1ccnc(-c2cccc(Cl)n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnc(-c2cccc(Cl)n2)c1",
        "std_free_energy": -5.048163890838623,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c(-c2cccc(Cl)n2)c1",
        "std_free_energy": -7.114014625549316,
        "relative_population": 0.30284608147508907
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccnc(-c2cccc(Cl)[nH+]2)c1",
        "std_free_energy": -6.419252872467041,
        "relative_population": 0.1511787545186983
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc(-c2cccc(Cl)n2)c1",
        "std_free_energy": -7.703363418579102,
        "relative_population": 0.5459751640062126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]