[
  {
    "molid": "mol19002",
    "smiles": "COc1ccc(CN(C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN(C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -3.5769667625427246,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CN(C)Cc2ccccc2CNc2cc[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -7.875275611877441,
        "relative_population": 0.3573574610412232
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C[NH+](C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -7.86674690246582,
        "relative_population": 0.354322623121165
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(CN(C)Cc2ccccc2C[NH2+]c2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -7.660609722137451,
        "relative_population": 0.2883199158376118
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(C[NH+](C)Cc2ccccc2CNc2cc[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -11.022870063781738,
        "relative_population": 0.8398343090373243
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc(C[NH+](C)Cc2ccccc2C[NH2+]c2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -9.365874290466309,
        "relative_population": 0.16016569096266814
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]