[
  {
    "molid": "mol12900",
    "smiles": "CN(C)CCCNC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCCNC(=O)/C=N/[O-]",
        "std_free_energy": -3.8694939613342285,
        "relative_population": 0.6339289540046041
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCCNC(=O)/C=N/O",
        "std_free_energy": -3.3203845024108887,
        "relative_population": 0.36607104599539597
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNC(=O)/C=N/O",
        "std_free_energy": -9.291419982910156,
        "relative_population": 0.9781932721551941
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCNC(=O)/C=N/[O-]",
        "std_free_energy": 3.0671639442443848,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]