[
  {
    "molid": "mol4555",
    "smiles": "Nc1cnnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnnc2ccccc12",
        "std_free_energy": -4.890290260314941,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cnnc2ccccc12",
        "std_free_energy": -5.046943664550781,
        "relative_population": 0.3700865329798097
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cn[nH+]c2ccccc12",
        "std_free_energy": -4.805405616760254,
        "relative_population": 0.29067296495292505
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c[nH+]nc2ccccc12",
        "std_free_energy": -4.959916114807129,
        "relative_population": 0.3392405020672654
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]