[
  {
    "molid": "mol25823",
    "smiles": "CC(C)Nc1nc(Cl)nc(NC2CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1nc(Cl)nc(NC2CC2)n1",
        "std_free_energy": -7.486316680908203,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(Cl)[nH+]c(NC2CC2)n1",
        "std_free_energy": 6.238613128662109,
        "relative_population": 0.19900840883653625
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(NC2CC2)nc(Cl)[nH+]1",
        "std_free_energy": 6.281519889831543,
        "relative_population": 0.19065019671634242
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(Cl)nc(NC2CC2)[nH+]1",
        "std_free_energy": 6.922554016113281,
        "relative_population": 0.10042449904069937
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Nc1nc(Cl)nc([NH2+]C2CC2)n1",
        "std_free_energy": 6.3904571533203125,
        "relative_population": 0.17097255638281425
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)[NH2+]c1nc(Cl)nc(NC2CC2)n1",
        "std_free_energy": 5.706124305725098,
        "relative_population": 0.3389443390236077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]