[
  {
    "molid": "mol1292",
    "smiles": "c1cncc(CN2CCCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc(CN2CCCC2)c1",
        "std_free_energy": -3.397368907928467,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cncc(C[NH+]2CCCC2)c1",
        "std_free_energy": -8.848570823669434,
        "relative_population": 0.9931211416396155
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]cc(C[NH+]2CCCC2)c1",
        "std_free_energy": -0.23016074299812317,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.35999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.14000010490417,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]