[
  {
    "molid": "mol4864",
    "smiles": "Cn1cnc2ncn(C)c2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2ncn(C)c2c1=O",
        "std_free_energy": -7.0605058670043945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2ncn(C)c2c1=O",
        "std_free_energy": 3.215625762939453,
        "relative_population": 0.7490959065615048
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2[nH+]cn(C)c2c1=O",
        "std_free_energy": 4.309422016143799,
        "relative_population": 0.2509040934384952
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]