[
  {
    "molid": "mol4898",
    "smiles": "Cc1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2ncncc2[nH]1",
        "std_free_energy": -7.241464138031006,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2cncnc2[nH+]1",
        "std_free_energy": 1.817813515663147,
        "relative_population": 0.3523282485449775
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 1.8922055959701538,
        "relative_population": 0.32706900890402546
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": 1.9121739864349365,
        "relative_population": 0.320602742550997
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2ncncc2[n-]1",
        "std_free_energy": -0.519422709941864,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3699999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]