[
  {
    "molid": "mol15510",
    "smiles": "CN(C)CCCCCCCCCCNC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCCCCCCCCCNC(=O)/C=N/[O-]",
        "std_free_energy": -3.511260986328125,
        "relative_population": 0.752735006615844
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCCCCCCCCCNC(=O)/C=N/O",
        "std_free_energy": -2.398008346557617,
        "relative_population": 0.24726499338415592
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCCCCCCCNC(=O)/C=N/O",
        "std_free_energy": -9.667388916015625,
        "relative_population": 0.979646065275862
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCCCCCCCCNC(=O)/C=N/[O-]",
        "std_free_energy": 5.6239776611328125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]