[
  {
    "molid": "mol14614",
    "smiles": "CCCN(CCC)CCCNC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)CCCNC(=O)/C=N/O",
        "std_free_energy": -2.8138580322265625,
        "relative_population": 0.2509677753355417
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC[NH+](CCC)CCCNC(=O)/C=N/[O-]",
        "std_free_energy": -3.907315492630005,
        "relative_population": 0.7490322246644582
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)CCCNC(=O)/C=N/O",
        "std_free_energy": -9.424552917480469,
        "relative_population": 0.9875748807166564
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCN(CCC)CCCNC(=O)/C=N/[O-]",
        "std_free_energy": 4.2289299964904785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]