[
  {
    "molid": "mol652",
    "smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1",
        "std_free_energy": -7.706728935241699,
        "relative_population": 0.945767346638949
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1",
        "std_free_energy": -5.453000068664551,
        "relative_population": 0.9185910985770288
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1",
        "std_free_energy": -3.01953387260437,
        "relative_population": 0.08059002524421104
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1",
        "std_free_energy": -4.210085391998291,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]