[
  {
    "molid": "mol30103",
    "smiles": "CC(C)/N=c1\\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)/N=c1\\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1",
        "std_free_energy": -5.0087385177612305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)/[NH+]=c1\\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1",
        "std_free_energy": -6.425710678100586,
        "relative_population": 0.6937377110644629
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)/N=c1\\cc2n(-c3ccc(Cl)cc3)c3ccccc3[nH+]c-2cc1Nc1ccc(Cl)cc1",
        "std_free_energy": -5.486973285675049,
        "relative_population": 0.2713356346195406
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]