[
  {
    "molid": "mol7674",
    "smiles": "CCc1nc[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc[nH]n1",
        "std_free_energy": -7.021215438842773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc[nH][nH+]1",
        "std_free_energy": 1.211997151374817,
        "relative_population": 0.6021509801078695
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1n[nH]c[nH+]1",
        "std_free_energy": 1.6264327764511108,
        "relative_population": 0.39784901989213056
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc[n-]n1",
        "std_free_energy": 1.6315276622772217,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]