[
  {
    "molid": "mol16979",
    "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": -5.419291973114014,
        "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": -4.8670501708984375,
        "relative_population": 0.05041146745287829
      },
      {
        "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": -7.802860260009766,
        "relative_population": 0.9495885325471216
      },
      {
        "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": -0.24435514211654663,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]