[
  {
    "molid": "mol15129",
    "smiles": "CN(C)CCCCCCCCNC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCCCCCCNC(=O)/C=N/O",
        "std_free_energy": -2.5255656242370605,
        "relative_population": 0.2255609340955764
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CCCCCCCCNC(=O)/C=N/[O-]",
        "std_free_energy": -3.7591142654418945,
        "relative_population": 0.7744390659044236
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCCCCCNC(=O)/C=N/O",
        "std_free_energy": -9.800512313842773,
        "relative_population": 0.9784787938892124
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCCCCCCNC(=O)/C=N/[O-]",
        "std_free_energy": 5.514035701751709,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]