[
  {
    "molid": "mol14613",
    "smiles": "C=CCN(CC=C)CCCNC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCN(CC=C)CCCNC(=O)/C=N/O",
        "std_free_energy": -4.271844863891602,
        "relative_population": 0.6652617552603052
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=CC[NH+](CC=C)CCCNC(=O)/C=N/[O-]",
        "std_free_energy": -3.5850131511688232,
        "relative_population": 0.3347382447396949
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC[NH+](CC=C)CCCNC(=O)/C=N/O",
        "std_free_energy": -8.666671752929688,
        "relative_population": 0.9897548509978096
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CCN(CC=C)CCCNC(=O)/C=N/[O-]",
        "std_free_energy": 1.6522481441497803,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]