[
  {
    "molid": "mol4699",
    "smiles": "Oc1nccc2nccnc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1nccc2nccnc12",
        "std_free_energy": -9.924433708190918,
        "relative_population": 0.9999983666885176
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1nccc2[nH+]ccnc12",
        "std_free_energy": 1.7688133716583252,
        "relative_population": 0.6791006481315954
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1[nH+]ccc2nccnc12",
        "std_free_energy": 3.777158737182617,
        "relative_population": 0.09114247860032407
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1nccc2ncc[nH+]c12",
        "std_free_energy": 2.8528146743774414,
        "relative_population": 0.2296986066676837
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Oc1nccc2[nH+]cc[nH+]c12",
        "std_free_energy": 16.280488967895508,
        "relative_population": 0.8580775062976219
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Oc1[nH+]ccc2[nH+]ccnc12",
        "std_free_energy": 18.512826919555664,
        "relative_population": 0.092052261673188
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nccc2nccnc12",
        "std_free_energy": 0.8326326608657837,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.64999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.8000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.779999971389771,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.78,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]