[
  {
    "molid": "mol3963",
    "smiles": "CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -5.485912322998047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -8.172041893005371,
        "relative_population": 0.7456744661988806
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -7.096367835998535,
        "relative_population": 0.2543255338011195
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": 0.8839062452316284,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.14999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4300000667572,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.96000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]