[
  {
    "molid": "mol3101",
    "smiles": "NCCNCc1ccco1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCc1ccco1",
        "std_free_energy": -1.6137406826019287,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCNCc1ccco1",
        "std_free_energy": -7.98643684387207,
        "relative_population": 0.6723615321369752
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC[NH2+]Cc1ccco1",
        "std_free_energy": -7.267551422119141,
        "relative_population": 0.3276384678630247
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]Cc1ccco1",
        "std_free_energy": -7.6158294677734375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.795,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.72000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.53999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]