[
  {
    "molid": "mol23854",
    "smiles": "CCN(CC)c1cc(C)c(N)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1cc(C)c(N)c(C)c1",
        "std_free_energy": -2.6423451900482178,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1cc(C)c([NH3+])c(C)c1",
        "std_free_energy": -3.9641737937927246,
        "relative_population": 0.13334373010649075
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1cc(C)c(N)c(C)c1",
        "std_free_energy": -5.835886001586914,
        "relative_population": 0.8666562698935093
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)c1cc(C)c([NH3+])c(C)c1",
        "std_free_energy": 2.6011624336242676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]