[
  {
    "molid": "mol9159",
    "smiles": "Cc1n[nH]c(=O)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1n[nH]c(=O)[nH]c1=O",
        "std_free_energy": -5.2775044441223145,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1n[nH]c(=O)[n-]c1=O",
        "std_free_energy": -4.519113540649414,
        "relative_population": 0.825361548475252
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1n[n-]c(=O)[nH]c1=O",
        "std_free_energy": -2.9660098552703857,
        "relative_population": 0.17463845152474794
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1n[n-]c(=O)[n-]c1=O",
        "std_free_energy": 6.430113315582275,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]