[
  {
    "molid": "mol25827",
    "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C)n1",
        "std_free_energy": -7.434173583984375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(Cl)nc([NH2+]C(C)(C)C)n1",
        "std_free_energy": 5.310701370239258,
        "relative_population": 0.40059541367167945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc(Cl)nc(NC(C)(C)C)[nH+]1",
        "std_free_energy": 6.766111373901367,
        "relative_population": 0.09346078820608084
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(Cl)nc(NC(C)(C)C)n1",
        "std_free_energy": 6.092960834503174,
        "relative_population": 0.18322089661993002
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)(C)C)nc(Cl)[nH+]1",
        "std_free_energy": 6.069873332977295,
        "relative_population": 0.1875002186944743
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1nc(Cl)[nH+]c(NC(C)(C)C)n1",
        "std_free_energy": 6.396730422973633,
        "relative_population": 0.13522268280783534
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]