[
  {
    "molid": "mol19007",
    "smiles": "CN(Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -3.8616132736206055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -7.912363052368164,
        "relative_population": 0.34020355284927883
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1",
        "std_free_energy": -7.815036773681641,
        "relative_population": 0.3086530543520292
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -7.944013595581055,
        "relative_population": 0.3511433927986919
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccccc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1",
        "std_free_energy": -11.76054573059082,
        "relative_population": 0.8911352852836963
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccccc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1",
        "std_free_energy": -9.65815544128418,
        "relative_population": 0.10886471471629977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]