[
  {
    "molid": "mol369",
    "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21",
        "std_free_energy": -8.206144332885742,
        "relative_population": 0.973684750599227
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21",
        "std_free_energy": -3.2225565910339355,
        "relative_population": 0.06078643821334774
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21",
        "std_free_energy": -5.955671310424805,
        "relative_population": 0.9349391320714909
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21",
        "std_free_energy": -2.913499355316162,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.77999973297119,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.742,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.48999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.7425,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]