[
  {
    "molid": "mol13341",
    "smiles": "C=CCN(C)CCCNC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC[NH+](C)CCCNC(=O)/C=N/[O-]",
        "std_free_energy": -3.6152007579803467,
        "relative_population": 0.4332588487325085
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=CCN(C)CCCNC(=O)/C=N/O",
        "std_free_energy": -3.883768081665039,
        "relative_population": 0.5667411512674915
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC[NH+](C)CCCNC(=O)/C=N/O",
        "std_free_energy": -8.935043334960938,
        "relative_population": 0.9793879607721976
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CCN(C)CCCNC(=O)/C=N/[O-]",
        "std_free_energy": 2.146282434463501,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]