[
  {
    "molid": "mol14681",
    "smiles": "COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1",
        "std_free_energy": -6.72412633895874,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2[nH+]cc(-c3ccc(N)cc3)o2)cc1",
        "std_free_energy": 0.9909142851829529,
        "relative_population": 0.31268443079166663
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2ncc(-c3ccc([NH3+])cc3)o2)cc1",
        "std_free_energy": 0.20331522822380066,
        "relative_population": 0.6873155692083334
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(-c2[nH+]cc(-c3ccc([NH3+])cc3)o2)cc1",
        "std_free_energy": 13.32110595703125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.850000023841858,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]