[
  {
    "molid": "mol17375",
    "smiles": "OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1",
        "std_free_energy": -5.195288181304932,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1",
        "std_free_energy": -5.477753639221191,
        "relative_population": 0.18762016079739713
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1",
        "std_free_energy": -6.943302154541016,
        "relative_population": 0.8123798392026029
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1",
        "std_free_energy": -0.7403957843780518,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]CCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1",
        "std_free_energy": 11.564058303833008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.015,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.305,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]