[
  {
    "molid": "mol3320",
    "smiles": "Nc1cc(N)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc(N)c(O)cc1O",
        "std_free_energy": -5.335302352905273,
        "relative_population": 0.997645400990791
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])c(O)cc1O",
        "std_free_energy": -3.9079973697662354,
        "relative_population": 0.9997339859585099
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cc([NH3+])c(O)cc1O",
        "std_free_energy": 3.7848005294799805,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc(N)c([O-])cc1[O-]",
        "std_free_energy": 13.447258949279785,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(N)c(O)cc1[O-]",
        "std_free_energy": 2.744778633117676,
        "relative_population": 0.9991777778185265
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]