[
  {
    "molid": "mol14315",
    "smiles": "CC(C)C1CC(CC(=O)O)NC1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O",
        "std_free_energy": -5.962408065795898,
        "relative_population": 0.05210031957274174
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-]",
        "std_free_energy": -8.863395690917969,
        "relative_population": 0.9478144049282665
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)O",
        "std_free_energy": 1.903558611869812,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)[O-]",
        "std_free_energy": -14.981801986694336,
        "relative_population": 0.9998707579643995
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)[C@H]1C[C@H](CC(=O)[O-])N[C@H]1C(=O)[O-]",
        "std_free_energy": -5.630232810974121,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]