[
  {
    "molid": "mol1435",
    "smiles": "Oc1cccc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cccc2nccnc12",
        "std_free_energy": -9.38265609741211,
        "relative_population": 0.9999653746073133
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cccc2[nH+]ccnc12",
        "std_free_energy": 3.9031999111175537,
        "relative_population": 0.5333349425620844
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cccc2ncc[nH+]c12",
        "std_free_energy": 4.03673791885376,
        "relative_population": 0.46666498769060094
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cccc2nccnc12",
        "std_free_energy": -4.033110618591309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.85000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.899999976158142,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]