[
  {
    "molid": "mol4678",
    "smiles": "CNc1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cnc2ccccc2n1",
        "std_free_energy": -8.311384201049805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cnc2ccccc2[nH+]1",
        "std_free_energy": -1.3404090404510498,
        "relative_population": 0.3392239739886099
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1cnc2ccccc2n1",
        "std_free_energy": -1.483526349067688,
        "relative_population": 0.3914187223259649
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1c[nH+]c2ccccc2n1",
        "std_free_energy": -1.1097872257232666,
        "relative_population": 0.26935730368542515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]