[
  {
    "molid": "mol60",
    "smiles": "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1",
        "std_free_energy": -4.895332336425781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1",
        "std_free_energy": -8.03057861328125,
        "relative_population": 0.6984347391768237
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1",
        "std_free_energy": -6.113492488861084,
        "relative_population": 0.10269419792436843
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1",
        "std_free_energy": -6.774393558502197,
        "relative_population": 0.19887106289880788
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+]1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1",
        "std_free_energy": -0.8758617639541626,
        "relative_population": 0.1028115849804807
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1",
        "std_free_energy": -3.041879415512085,
        "relative_population": 0.8968742767998629
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.96,
        "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": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.79,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]