[
  {
    "molid": "mol16973",
    "smiles": "C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO",
        "std_free_energy": -5.403158664703369,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cc[nH+]cc3)cccc2C(=O)N1[C@@H](C)CO",
        "std_free_energy": -4.926855087280273,
        "relative_population": 0.05011614181798065
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO",
        "std_free_energy": -7.868851661682129,
        "relative_population": 0.9498838581820194
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H]1[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cc[nH+]cc3)cccc2C(=O)N1[C@@H](C)CO",
        "std_free_energy": 0.39992716908454895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]