[
  {
    "molid": "mol4579",
    "smiles": "Nc1n[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1n[nH]c2ccccc12",
        "std_free_energy": -7.543332576751709,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1n[nH]c2ccccc12",
        "std_free_energy": 0.6872653365135193,
        "relative_population": 0.5165367140857314
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+][nH]c2ccccc12",
        "std_free_energy": 0.7534363269805908,
        "relative_population": 0.4834632859142685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]