[
  {
    "molid": "mol3606",
    "smiles": "Nc1ncccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ncccc1C(=O)[O-]",
        "std_free_energy": -8.074284553527832,
        "relative_population": 0.09047838650466884
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1[nH+]cccc1C(=O)[O-]",
        "std_free_energy": -10.348036766052246,
        "relative_population": 0.8790688405868387
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncccc1C(=O)O",
        "std_free_energy": 2.7223517894744873,
        "relative_population": 0.06870733127043822
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cccc1C(=O)O",
        "std_free_energy": 0.1156582236289978,
        "relative_population": 0.9312702120300036
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncccc1C(=O)[O-]",
        "std_free_energy": -9.763321876525879,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.5900002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.59000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]