[
  {
    "molid": "mol29725",
    "smiles": "CCN(CC)c1ccc(CNc2ccc(F)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ccc(CNc2ccc(F)cc2)cc1",
        "std_free_energy": -3.482661724090576,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc(C[NH2+]c2ccc(F)cc2)cc1",
        "std_free_energy": -2.855109691619873,
        "relative_population": 0.10645173698038433
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ccc(CNc2ccc(F)cc2)cc1",
        "std_free_energy": -4.98261833190918,
        "relative_population": 0.8935482630196158
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)c1ccc(C[NH2+]c2ccc(F)cc2)cc1",
        "std_free_energy": 4.173436164855957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]