[
  {
    "molid": "mol19474",
    "smiles": "COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2",
        "std_free_energy": -5.474160194396973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2",
        "std_free_energy": -4.580291748046875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]