[
  {
    "molid": "mol6331",
    "smiles": "NCC1CCCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC[C@@H]1CCCCN1",
        "std_free_energy": 1.090407133102417,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC[C@@H]1CCCC[NH2+]1",
        "std_free_energy": -8.573250770568848,
        "relative_population": 0.7341283687332115
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]C[C@@H]1CCCCN1",
        "std_free_energy": -7.557580471038818,
        "relative_population": 0.2658716312667885
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]C[C@@H]1CCCC[NH2+]1",
        "std_free_energy": -10.376749038696289,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]