[
  {
    "molid": "mol5054",
    "smiles": "Nc1nc2cc3ccccc3cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2cc3ccccc3cc2[nH]1",
        "std_free_energy": -5.501540184020996,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc2cc3ccccc3cc2[nH]1",
        "std_free_energy": -5.068563461303711,
        "relative_population": 0.2054126892988545
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH]c2cc3ccccc3cc2[nH+]1",
        "std_free_energy": -6.421365261077881,
        "relative_population": 0.7945873107011454
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc2cc3ccccc3cc2[n-]1",
        "std_free_energy": 9.019462585449219,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0100002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.01000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]