[
  {
    "molid": "mol27998",
    "smiles": "CNC(=N)NC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=N)NC",
        "std_free_energy": 1.6611483097076416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=[NH2+])NC",
        "std_free_energy": -14.68019962310791,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N-]C(=N)NC",
        "std_free_energy": 11.394801139831543,
        "relative_population": 0.4815985856750376
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNC(=[N-])NC",
        "std_free_energy": 11.321162223815918,
        "relative_population": 0.5184014143249625
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 13.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]