[
  {
    "molid": "mol14832",
    "smiles": "Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1",
        "std_free_energy": -6.788154602050781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1",
        "std_free_energy": 0.9592530727386475,
        "relative_population": 0.2884645830827654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2cnc(-c3ccccc3)o2)cc1",
        "std_free_energy": 0.05640019476413727,
        "relative_population": 0.7115354169172347
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1",
        "std_free_energy": 14.150543212890625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.6800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]