[
  {
    "molid": "mol8347",
    "smiles": "C1=Nc2[nH]nnc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=Nc2[nH]nnc2CN1",
        "std_free_energy": -7.025259017944336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=Nc2[nH]n[nH+]c2CN1",
        "std_free_energy": 3.1282763481140137,
        "relative_population": 0.23838070754972115
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=Nc2[nH][nH+]nc2CN1",
        "std_free_energy": 2.364215612411499,
        "relative_population": 0.5117978602638138
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C1=[NH+]c2[nH]nnc2CN1",
        "std_free_energy": 3.0813989639282227,
        "relative_population": 0.24982143218646505
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C1=Nc2[n-]nnc2CN1",
        "std_free_energy": -5.004489898681641,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]