[
  {
    "molid": "mol27999",
    "smiles": "N=C(N)CCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)CCN",
        "std_free_energy": 0.6784626841545105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)CC[NH3+]",
        "std_free_energy": -8.376154899597168,
        "relative_population": 0.14731076075304858
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCC(N)=[NH2+]",
        "std_free_energy": -10.13200569152832,
        "relative_population": 0.8526892392469514
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])CC[NH3+]",
        "std_free_energy": -13.123947143554688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]