[
  {
    "molid": "mol13711",
    "smiles": "CN(C)CCCCNC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)CCCCNC(=O)/C=N/[O-]",
        "std_free_energy": -4.001331806182861,
        "relative_population": 0.7391520795407508
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)CCCCNC(=O)/C=N/O",
        "std_free_energy": -2.959765672683716,
        "relative_population": 0.2608479204592491
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCNC(=O)/C=N/O",
        "std_free_energy": -9.679892539978027,
        "relative_population": 0.9833579493128843
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCCNC(=O)/C=N/[O-]",
        "std_free_energy": 3.9596610069274902,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]