[
  {
    "molid": "mol2861",
    "smiles": "COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1",
        "std_free_energy": -5.776484489440918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(OC)c(C[NH2+]c2ccc3nc(N)nc(N)c3c2Cl)c1",
        "std_free_energy": -4.040461540222168,
        "relative_population": 0.14973601567594313
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(OC)c(CNc2ccc3nc(N)nc([NH3+])c3c2Cl)c1",
        "std_free_energy": -3.9770166873931885,
        "relative_population": 0.14053112511937338
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(OC)c(CNc2ccc3nc([NH3+])nc(N)c3c2Cl)c1",
        "std_free_energy": -5.040552139282227,
        "relative_population": 0.4070615682026713
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(OC)c(CNc2ccc3nc(N)[nH+]c(N)c3c2Cl)c1",
        "std_free_energy": -4.190884590148926,
        "relative_population": 0.17404204328360945
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1ccc(OC)c(CNc2ccc3[nH+]c(N)nc(N)c3c2Cl)c1",
        "std_free_energy": -3.888521909713745,
        "relative_population": 0.12862924771840267
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]