[
  {
    "molid": "mol330",
    "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCCN2[C@H]3c2ccc(C(=N)N)cc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C(=N)N)cc2)cc1",
        "std_free_energy": -7.151397228240967,
        "relative_population": 0.10529257905510045
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCCN2[C@H]3c2ccc(C(N)=[NH2+])cc2)cc1",
        "std_free_energy": -9.29115104675293,
        "relative_population": 0.8947074209448995
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C(N)=[NH2+])cc2)cc1",
        "std_free_energy": -10.33641242980957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]