[
  {
    "molid": "mol16211",
    "smiles": "CN(C)C(=N)N=C(N)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=N)N=C(N)N",
        "std_free_energy": -0.8079876899719238,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=[NH2+])N=C(N)N",
        "std_free_energy": -9.617727279663086,
        "relative_population": 0.160719227118159
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)C(=N)[NH+]=C(N)N",
        "std_free_energy": -11.270613670349121,
        "relative_population": 0.839280772881841
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)C(=[NH2+])[NH+]=C(N)N",
        "std_free_energy": 4.70748233795166,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)C(=[N-])N=C(N)N",
        "std_free_energy": 7.23250675201416,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 11.5299997329712,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.73000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]