[
  {
    "molid": "mol3323",
    "smiles": "Nc1ccc(O)c(N)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(O)c(N)c1",
        "std_free_energy": -5.772062301635742,
        "relative_population": 0.999852798588737
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])ccc1O",
        "std_free_energy": -3.6520354747772217,
        "relative_population": 0.6487988118777209
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(O)c([NH3+])c1",
        "std_free_energy": -3.0382585525512695,
        "relative_population": 0.3511964485260064
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(O)c([NH3+])c1",
        "std_free_energy": 4.241410255432129,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([O-])c(N)c1",
        "std_free_energy": 3.1814112663269043,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.3000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]