[
  {
    "molid": "mol3990",
    "smiles": "Sc1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1cnccn1",
        "std_free_energy": -7.178287506103516,
        "relative_population": 0.9991849478787116
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1cncc[nH+]1",
        "std_free_energy": 10.331311225891113,
        "relative_population": 0.07382312504187159
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1c[nH+]ccn1",
        "std_free_energy": 7.801918029785156,
        "relative_population": 0.9261768749581284
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1cnccn1",
        "std_free_energy": -7.524020195007324,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.34000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.730000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.239999994635582,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]