[
  {
    "molid": "mol3959",
    "smiles": "NCCN1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCN1CCNCC1",
        "std_free_energy": -1.28755521774292,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCN1CCNCC1",
        "std_free_energy": -8.0715913772583,
        "relative_population": 0.5656574517000154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCN1CC[NH2+]CC1",
        "std_free_energy": -7.329009056091309,
        "relative_population": 0.2691870160008766
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCC[NH+]1CCNCC1",
        "std_free_energy": -6.840490341186523,
        "relative_population": 0.1651555322991081
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCN1CC[NH2+]CC1",
        "std_free_energy": -13.876665115356445,
        "relative_population": 0.9952874095743228
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.87,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.51,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]