[
  {
    "molid": "mol4766",
    "smiles": "OC1=Nc2cncnc2NC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC1=Nc2cncnc2NC1",
        "std_free_energy": -7.0161333084106445,
        "relative_population": 0.998331749266236
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC1=Nc2cnc[nH+]c2NC1",
        "std_free_energy": 1.1252998113632202,
        "relative_population": 0.44470886032290974
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC1=[NH+]c2cncnc2NC1",
        "std_free_energy": 2.5557641983032227,
        "relative_population": 0.1063733881921192
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC1=Nc2c[nH+]cnc2NC1",
        "std_free_energy": 1.2070168256759644,
        "relative_population": 0.40981375781963203
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C1=Nc2cncnc2NC1",
        "std_free_energy": -2.108187198638916,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.539999961853,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]