[
  {
    "molid": "mol29688",
    "smiles": "Clc1ccc(CNc2ncnc3nc[nH]c23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc(CNc2ncnc3nc[nH]c23)cc1",
        "std_free_energy": -7.259580612182617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc(CNc2[nH+]cnc3nc[nH]c23)cc1",
        "std_free_energy": 0.8419730067253113,
        "relative_population": 0.1904818526314603
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc(C[NH2+]c2ncnc3nc[nH]c23)cc1",
        "std_free_energy": 0.9930192232131958,
        "relative_population": 0.1637778132112686
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc(CNc2ncnc3[nH+]c[nH]c23)cc1",
        "std_free_energy": 0.4501695930957794,
        "relative_population": 0.28184586454503613
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Clc1ccc(CNc2nc[nH+]c3nc[nH]c23)cc1",
        "std_free_energy": 0.1946660280227661,
        "relative_population": 0.3638944696122348
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1ccc(C[N-]c2ncnc3nc[nH]c23)cc1",
        "std_free_energy": 3.216440439224243,
        "relative_population": 0.08642031713096256
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Clc1ccc(CNc2ncnc3nc[n-]c23)cc1",
        "std_free_energy": 0.8582926392555237,
        "relative_population": 0.9135796828690375
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]