[
  {
    "molid": "mol420",
    "smiles": "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1",
        "std_free_energy": -4.414590835571289,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1",
        "std_free_energy": -4.720943927764893,
        "relative_population": 0.0615602574910674
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1",
        "std_free_energy": -7.445146083831787,
        "relative_population": 0.9384397425089326
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1",
        "std_free_energy": -1.0884695053100586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]