[
  {
    "molid": "mol19003",
    "smiles": "CN(Cc1ccc(Cl)cc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -3.8820841312408447,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -7.958853721618652,
        "relative_population": 0.3235246114481754
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccc(Cl)cc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -8.024277687072754,
        "relative_population": 0.34539861476011746
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -7.981928825378418,
        "relative_population": 0.3310767737917071
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -11.398393630981445,
        "relative_population": 0.8014482263391841
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](Cc1ccc(Cl)cc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -10.003023147583008,
        "relative_population": 0.1985517736608108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.44,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]