[
  {
    "molid": "mol28016",
    "smiles": "N=C(N)NCCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NCCCCN",
        "std_free_energy": 1.85933518409729,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)NCCCC[NH3+]",
        "std_free_energy": -9.464240074157715,
        "relative_population": 0.4226582185307217
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCCNC(N)=[NH2+]",
        "std_free_energy": -9.776110649108887,
        "relative_population": 0.5773417814692783
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCCC[NH3+]",
        "std_free_energy": -15.082893371582031,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N=C([NH-])NCCCCN",
        "std_free_energy": 11.969338417053223,
        "relative_population": 0.6183994998223561
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N=C(N)[N-]CCCCN",
        "std_free_energy": 13.571067810058594,
        "relative_population": 0.12463697294491978
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[N-]=C(N)NCCCCN",
        "std_free_energy": 12.847538948059082,
        "relative_population": 0.25696352723272414
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]