[
  {
    "molid": "mol4601",
    "smiles": "Nc1ncnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2ccccc12",
        "std_free_energy": -6.281406402587891,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2ccccc12",
        "std_free_energy": -3.2597198486328125,
        "relative_population": 0.40373993817384113
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2ccccc12",
        "std_free_energy": -2.718681812286377,
        "relative_population": 0.23503464221207507
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2ccccc12",
        "std_free_energy": -3.148451089859009,
        "relative_population": 0.3612254196140837
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]