[
  {
    "molid": "mol4894",
    "smiles": "COc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncnc2nc[nH]c12",
        "std_free_energy": -6.916698932647705,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 3.1932730674743652,
        "relative_population": 0.5108811099069912
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 4.004073143005371,
        "relative_population": 0.22708782251165988
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 3.8609468936920166,
        "relative_population": 0.26203106758134903
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ncnc2nc[n-]c12",
        "std_free_energy": -0.9393531680107117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1599998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]