[
  {
    "molid": "mol8352",
    "smiles": "Oc1ncc2nn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ncc2nn[nH]c2n1",
        "std_free_energy": -4.773984909057617,
        "relative_population": 0.9999986705685341
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ncc2[nH+]n[nH]c2n1",
        "std_free_energy": 6.88668966293335,
        "relative_population": 0.8472168000414617
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ncc2n[nH+][nH]c2n1",
        "std_free_energy": 9.604357719421387,
        "relative_population": 0.055940496744147195
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1nc2[nH]nnc2c[nH+]1",
        "std_free_energy": 9.425323486328125,
        "relative_population": 0.0669082849834112
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Oc1ncc2[nH+][nH+][nH]c2n1",
        "std_free_energy": 14.600788116455078,
        "relative_population": 0.9849810480608161
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ncc2nn[n-]c2n1",
        "std_free_energy": 1.626245141029358,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Oc1ncc2nn[n-]c2n1",
        "std_free_energy": -8.148298263549805,
        "relative_population": 0.96203569525184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.21,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]