[
  {
    "molid": "mol345",
    "smiles": "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "std_free_energy": -8.123332977294922,
        "relative_population": 0.9459072235053172
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
        "std_free_energy": -5.394711017608643,
        "relative_population": 0.8706807635502956
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
        "std_free_energy": -3.4629082679748535,
        "relative_population": 0.1261501220860075
      },
      {
        "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": -4.379351615905762,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]