[
  {
    "molid": "mol101",
    "smiles": "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1",
        "std_free_energy": -2.2064239978790283,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1",
        "std_free_energy": -9.44037914276123,
        "relative_population": 0.9205647372752436
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1[NH+]1CCOCC1",
        "std_free_energy": 1.1341699361801147,
        "relative_population": 0.9449489024369927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]