[
  {
    "molid": "mol31675",
    "smiles": "CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl",
        "std_free_energy": -6.640148639678955,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[C@H](Cn1c[nH+]cn1)c1ccc(Cl)cc1Cl",
        "std_free_energy": 3.3005528450012207,
        "relative_population": 0.4467410781152439
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[C@H](Cn1cnc[nH+]1)c1ccc(Cl)cc1Cl",
        "std_free_energy": 3.0867059230804443,
        "relative_population": 0.5532589218847561
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]