[
  {
    "molid": "mol29680",
    "smiles": "CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -4.751529693603516,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl",
        "std_free_energy": -8.522623062133789,
        "relative_population": 0.4674349242340864
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -6.432058811187744,
        "relative_population": 0.05778307360542322
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -7.380357265472412,
        "relative_population": 0.14915623936109745
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl",
        "std_free_energy": -6.489887237548828,
        "relative_population": 0.06122308442933786
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -7.937191486358643,
        "relative_population": 0.2602983735894184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.76000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]