[
  {
    "molid": "mol13154",
    "smiles": "O=c1[nH]cnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]cnc2[nH]ncc12",
        "std_free_energy": -7.330543518066406,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[nH]cnc2[n-]ncc12",
        "std_free_energy": 0.2526235580444336,
        "relative_population": 0.3771639741368645
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]cnc2[nH]ncc12",
        "std_free_energy": -0.24897968769073486,
        "relative_population": 0.6228360258631355
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]cnc2[n-]ncc12",
        "std_free_energy": 7.701970100402832,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.3800001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.38000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.1999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]