[
  {
    "molid": "mol9623",
    "smiles": "O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1",
        "std_free_energy": -4.285077095031738,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=c1cnc2[n-]c(=O)[n-]c(=O)c2[n-]1",
        "std_free_energy": 4.0911970138549805,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cnc2[nH]c(=O)[nH]c(=O)c2[n-]1",
        "std_free_energy": -4.522286415100098,
        "relative_population": 0.42965497400284103
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1cnc2[n-]c(=O)[nH]c(=O)c2[nH]1",
        "std_free_energy": -4.517580986022949,
        "relative_population": 0.4276380120522037
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=c1cnc2[nH]c(=O)[n-]c(=O)c2[nH]1",
        "std_free_energy": -3.420097589492798,
        "relative_population": 0.1427070139449553
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]c(=O)c2[nH]c(=O)cnc2[n-]1",
        "std_free_energy": 3.7173397541046143,
        "relative_population": 0.39513601929151126
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1cnc2[n-]c(=O)[nH]c(=O)c2[n-]1",
        "std_free_energy": 3.809173345565796,
        "relative_population": 0.36046557752589214
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=c1cnc2[nH]c(=O)[n-]c(=O)c2[n-]1",
        "std_free_energy": 4.197770118713379,
        "relative_population": 0.24439840318259665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.43,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.41,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]