[
  {
    "molid": "mol19000",
    "smiles": "COc1ccc(CN(C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN(C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -3.6411962509155273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CN(C)Cc2ccc(C[NH2+]c3ccnc4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -8.090597152709961,
        "relative_population": 0.35112083901324326
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CN(C)Cc2ccc(CNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -8.065343856811523,
        "relative_population": 0.3423649039995784
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(C[NH+](C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -7.954730987548828,
        "relative_population": 0.3065142569871784
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(C[NH+](C)Cc2ccc(CNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -11.661022186279297,
        "relative_population": 0.8134314087812358
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc(C[NH+](C)Cc2ccc(C[NH2+]c3ccnc4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -10.188559532165527,
        "relative_population": 0.18656859121875996
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "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"
      }
    ]
  }
]