[
  {
    "molid": "mol500",
    "smiles": "Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl",
        "std_free_energy": -6.4746785163879395,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(-c2cccc[nH+]2)nc(N)c1Cc1ccc(Cl)cc1Cl",
        "std_free_energy": -2.478466749191284,
        "relative_population": 0.33478348448426565
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(-c2ccccn2)nc([NH3+])c1Cc1ccc(Cl)cc1Cl",
        "std_free_energy": -2.4995064735412598,
        "relative_population": 0.34190185843870335
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(-c2ccccn2)[nH+]c(N)c1Cc1ccc(Cl)cc1Cl",
        "std_free_energy": -2.4436087608337402,
        "relative_population": 0.323314657077031
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]