[
  {
    "molid": "mol27165",
    "smiles": "CONC(=O)C(C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CONC(=O)[C@H](C)N",
        "std_free_energy": -4.888785362243652,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CONC(=O)[C@H](C)[NH3+]",
        "std_free_energy": -6.1541876792907715,
        "relative_population": 0.9990120675588393
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO[N-]C(=O)[C@H](C)N",
        "std_free_energy": 1.2086191177368164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]