[
  {
    "molid": "mol67",
    "smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "std_free_energy": -8.059222221374512,
        "relative_population": 0.9356687806690064
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
        "std_free_energy": -3.597322463989258,
        "relative_population": 0.13067616076718352
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
        "std_free_energy": -5.489009857177734,
        "relative_population": 0.866454502534347
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "std_free_energy": -4.426299571990967,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.10999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]