[
  {
    "molid": "mol13371",
    "smiles": "CC(=O)n1ccnc1Cc1ncc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)n1ccnc1Cc1ncc[nH]1",
        "std_free_energy": -5.966300010681152,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)n1cc[nH+]c1Cc1ncc[nH]1",
        "std_free_energy": -4.561285495758057,
        "relative_population": 0.18517402777129363
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)n1ccnc1Cc1[nH]cc[nH+]1",
        "std_free_energy": -6.042963981628418,
        "relative_population": 0.8148259722287063
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=O)n1cc[nH+]c1Cc1[nH]cc[nH+]1",
        "std_free_energy": 4.434994220733643,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.92999994754791,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]