[
  {
    "molid": "mol17191",
    "smiles": "OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -6.040844917297363,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -7.646761894226074,
        "relative_population": 0.4249199402904765
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -7.949370384216309,
        "relative_population": 0.5750800597095234
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCCOCC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": 0.21840763092041016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.11999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]