[
  {
    "molid": "mol1835",
    "smiles": "Oc1cnc2ncccc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cnc2ncccc2n1",
        "std_free_energy": -7.0200629234313965,
        "relative_population": 0.9998838728205903
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cnc2[nH+]cccc2n1",
        "std_free_energy": 3.2046384811401367,
        "relative_population": 0.8230733982280383
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cnc2ncccc2[nH+]1",
        "std_free_energy": 5.690099716186523,
        "relative_population": 0.06855142170046848
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1c[nH+]c2ncccc2n1",
        "std_free_energy": 5.233081340789795,
        "relative_population": 0.10826722978293536
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      {
        "id": "-1_1",
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        "smiles": "[O-]c1cnc2ncccc2n1",
        "std_free_energy": -3.5558881759643555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.9300000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]