[
  {
    "molid": "mol154",
    "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2",
        "std_free_energy": -2.537750005722046,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2",
        "std_free_energy": -8.98701000213623,
        "relative_population": 0.927965798079496
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1S2",
        "std_free_energy": -6.431156158447266,
        "relative_population": 0.07203420192050408
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]