[
  {
    "molid": "mol19006",
    "smiles": "CN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -3.8177547454833984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -8.047411918640137,
        "relative_population": 0.3657743981567753
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -7.818122386932373,
        "relative_population": 0.29082659996661375
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -7.984288215637207,
        "relative_population": 0.34339900187661104
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccccc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -10.336356163024902,
        "relative_population": 0.20869014706487954
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccccc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -11.669195175170898,
        "relative_population": 0.7913098529351167
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]