[
  {
    "molid": "mol14680",
    "smiles": "COc1ccc2nccc(C(O)C3CCCCN3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nccc([C@@H](O)[C@H]3CCCCN3)c2c1",
        "std_free_energy": -2.224738359451294,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCCN3)c2c1",
        "std_free_energy": -6.257879257202148,
        "relative_population": 0.059365136899533745
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1",
        "std_free_energy": -9.020727157592773,
        "relative_population": 0.9406348631004662
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1",
        "std_free_energy": -3.745279550552368,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3600001335144,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]