[
  {
    "molid": "mol1285",
    "smiles": "c1cncc(CN2CCCCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc(CN2CCCCC2)c1",
        "std_free_energy": -3.582268476486206,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cncc(C[NH+]2CCCCC2)c1",
        "std_free_energy": -9.015926361083984,
        "relative_population": 0.9972446550965984
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]cc(C[NH+]2CCCCC2)c1",
        "std_free_energy": -0.3154427707195282,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.16000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]