[
  {
    "molid": "mol4693",
    "smiles": "Oc1ccnc2nccnc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ccnc2nccnc12",
        "std_free_energy": -8.410501480102539,
        "relative_population": 0.9999610527736752
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccnc2ncc[nH+]c12",
        "std_free_energy": 3.985522747039795,
        "relative_population": 0.18981793231507332
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccnc2[nH+]ccnc12",
        "std_free_energy": 3.0404741764068604,
        "relative_population": 0.4883898365836032
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1cc[nH+]c2nccnc12",
        "std_free_energy": 3.4583213329315186,
        "relative_population": 0.32158656980604944
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccnc2nccnc12",
        "std_free_energy": -2.922396659851074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7799997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.76000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.8100004196167,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.600000023841858,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]