[
  {
    "molid": "mol25807",
    "smiles": "CCNc1nc(Cl)nc(NCC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(Cl)nc(NCC)n1",
        "std_free_energy": -7.519874572753906,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(Cl)nc([NH2+]CC)n1",
        "std_free_energy": 5.776742935180664,
        "relative_population": 0.4322882481050389
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc(Cl)[nH+]c(NCC)n1",
        "std_free_energy": 6.060965061187744,
        "relative_population": 0.3253398995923859
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(Cl)nc(NCC)[nH+]1",
        "std_free_energy": 6.355362415313721,
        "relative_population": 0.24237185230257519
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]