[
  {
    "molid": "mol19289",
    "smiles": "Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cn1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)c[nH+]1",
        "std_free_energy": -5.11000919342041,
        "relative_population": 0.10189923847315266
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(C2CCCCC2)C2CCCCC2)cn1",
        "std_free_energy": -7.2424421310424805,
        "relative_population": 0.8595572271775799
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(C2CCCCC2)C2CCCCC2)c[nH+]1",
        "std_free_energy": -4.9959869384765625,
        "relative_population": 0.9524228190282196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]