[
  {
    "molid": "mol30876",
    "smiles": "CN(C)Cc1cc(CN(C)C)c(CN(C)C)c(O)c1O",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O",
        "std_free_energy": -9.579675674438477,
        "relative_population": 0.11683692481547547
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(C)Cc1cc(C[NH+](C)C)c(O)c(O)c1C[NH+](C)C",
        "std_free_energy": -10.517470359802246,
        "relative_population": 0.29844147289831796
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN(C)Cc1c(C[NH+](C)C)cc(C[NH+](C)C)c(O)c1O",
        "std_free_energy": -11.171623229980469,
        "relative_population": 0.5740558625467231
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O",
        "std_free_energy": -9.029839515686035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.92000007629395,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.92,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]