[
  {
    "molid": "mol20191",
    "smiles": "c1cncc(Nc2c3ccccc3nc3ccccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc(Nc2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -4.564488410949707,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]cc(Nc2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -7.326297760009766,
        "relative_population": 0.13950788896021618
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cncc([NH2+]c2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -8.547201156616211,
        "relative_population": 0.472966493612858
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1cncc(Nc2c3ccccc3[nH+]c3ccccc23)c1",
        "std_free_energy": -8.3479585647583,
        "relative_population": 0.3875256174269259
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]