[
  {
    "molid": "mol30052",
    "smiles": "CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C",
        "std_free_energy": -3.030785083770752,
        "relative_population": 0.9975343809611323
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)O)C(C)C",
        "std_free_energy": -8.238837242126465,
        "relative_population": 0.18775334499603158
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)[O-])C(C)C",
        "std_free_energy": -9.703512191772461,
        "relative_population": 0.8122466550039683
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C",
        "std_free_energy": -9.830198287963867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]