[
  {
    "molid": "mol19856",
    "smiles": "Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1",
        "std_free_energy": -3.8014321327209473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1",
        "std_free_energy": -7.358759880065918,
        "relative_population": 0.10639707350475248
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1",
        "std_free_energy": -9.470547676086426,
        "relative_population": 0.8791590872092077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]