[
  {
    "molid": "mol8408",
    "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -4.813817977905273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -8.298492431640625,
        "relative_population": 0.5472617797632732
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -8.069713592529297,
        "relative_population": 0.4353491803079664
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -0.9435160160064697,
        "relative_population": 0.3079257459915332
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -0.3788658380508423,
        "relative_population": 0.17507395620031815
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
        "std_free_energy": -1.4617007970809937,
        "relative_population": 0.5170002978081486
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.78999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]