[
  {
    "molid": "mol24755",
    "smiles": "CNNC(=O)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNNC(=O)c1ccncc1",
        "std_free_energy": -6.850748538970947,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]NC(=O)c1ccncc1",
        "std_free_energy": -0.2390255630016327,
        "relative_population": 0.47183989629932516
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNNC(=O)c1cc[nH+]cc1",
        "std_free_energy": -0.3517853021621704,
        "relative_population": 0.5281601037006748
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]NC(=O)c1cc[nH+]cc1",
        "std_free_energy": 10.115612983703613,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN[N-]C(=O)c1ccncc1",
        "std_free_energy": 4.595458030700684,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]