[
  {
    "molid": "mol6376",
    "smiles": "COc1ccc(N)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(N)cn1",
        "std_free_energy": -6.695115089416504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([NH3+])cn1",
        "std_free_energy": -1.0173139572143555,
        "relative_population": 0.5045348950431247
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(N)c[nH+]1",
        "std_free_energy": -0.9991738796234131,
        "relative_population": 0.4954651049568753
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc([NH3+])c[nH+]1",
        "std_free_energy": 13.697742462158203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.28000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]