[
  {
    "molid": "mol1415",
    "smiles": "Oc1ccc2nnccc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccc2nnccc2c1",
        "std_free_energy": -5.454784393310547,
        "relative_population": 0.9999248245089579
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc2[nH+]nccc2c1",
        "std_free_energy": 1.5057580471038818,
        "relative_population": 0.6532517162348319
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc2n[nH+]ccc2c1",
        "std_free_energy": 2.1393842697143555,
        "relative_population": 0.34665717005222063
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2nnccc2c1",
        "std_free_energy": -2.96614933013916,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]