[
  {
    "molid": "mol16975",
    "smiles": "C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C",
        "std_free_energy": -5.267399311065674,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C",
        "std_free_energy": -7.90347957611084,
        "relative_population": 0.9553289594616192
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C",
        "std_free_energy": 0.7189067602157593,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.08,
        "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"
      }
    ]
  }
]