[
  {
    "molid": "mol3295",
    "smiles": "N[C@@H]1CCCC[C@H]1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H]1CCCC[C@H]1N",
        "std_free_energy": -0.4985424280166626,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@@H]1CCCC[C@H]1[NH3+]",
        "std_free_energy": -8.12293815612793,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H]1CCCC[C@H]1[NH3+]",
        "std_free_energy": -8.52554702758789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.71,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.71999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.96000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.38000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.71000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]