[
  {
    "molid": "mol6378",
    "smiles": "CNc1cnccc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cnccc1N",
        "std_free_energy": -3.8342385292053223,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cnccc1[NH3+]",
        "std_free_energy": -9.076128005981445,
        "relative_population": 0.33720756146505654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1c[nH+]ccc1N",
        "std_free_energy": -9.209949493408203,
        "relative_population": 0.38549188321843914
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1cnccc1N",
        "std_free_energy": -8.880531311035156,
        "relative_population": 0.2773005553165043
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH2+]c1cnccc1[NH3+]",
        "std_free_energy": 2.9791290760040283,
        "relative_population": 0.9800611305675277
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1400003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]