[
  {
    "molid": "SM04",
    "smiles": "Clc1ccc(CNc2ncnc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc(CNc2ncnc3ccccc23)cc1",
        "std_free_energy": -5.882333278656006,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc(C[NH2+]c2ncnc3ccccc23)cc1",
        "std_free_energy": -2.473883867263794,
        "relative_population": 0.34057309691157733
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc(CNc2nc[nH+]c3ccccc23)cc1",
        "std_free_energy": -2.537844657897949,
        "relative_population": 0.3630681538889362
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc(CNc2[nH+]cnc3ccccc23)cc1",
        "std_free_energy": -2.334824800491333,
        "relative_population": 0.29635874919948646
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]