[
  {
    "molid": "mol4685",
    "smiles": "c1cnc2nc[nH]c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2nc[nH]c2c1",
        "std_free_energy": -7.383660316467285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]c2nc[nH]c2c1",
        "std_free_energy": -0.6798331141471863,
        "relative_population": 0.47744380128128955
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cnc2[nH+]c[nH]c2c1",
        "std_free_energy": -0.7701191902160645,
        "relative_population": 0.5225561987187105
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1cnc2nc[n-]c2c1",
        "std_free_energy": 3.434260845184326,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]