[
  {
    "molid": "mol19001",
    "smiles": "COc1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -3.7155635356903076,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CN(C)Cc2cccc(C[NH2+]c3ccnc4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -7.918829917907715,
        "relative_population": 0.33432346467592355
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CN(C)Cc2cccc(CNc3cc[nH+]c4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -7.963169097900391,
        "relative_population": 0.34948063815140884
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(C[NH+](C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -7.8630828857421875,
        "relative_population": 0.31619589717266755
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(C[NH+](C)Cc2cccc(CNc3cc[nH+]c4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -11.539725303649902,
        "relative_population": 0.8576957198322956
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc(C[NH+](C)Cc2cccc(C[NH2+]c3ccnc4cc(Cl)ccc34)c2)cc1",
        "std_free_energy": -9.743443489074707,
        "relative_population": 0.14230428016769942
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]