[
  {
    "molid": "mol17846",
    "smiles": "COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)n2)c1",
        "std_free_energy": -4.221704006195068,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCC[NH2+]C3)CNC4=O)n2)c1",
        "std_free_energy": -8.838808059692383,
        "relative_population": 0.8873608713756156
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1c[nH+]cc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)n2)c1",
        "std_free_energy": -6.128941535949707,
        "relative_population": 0.059050040037535584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]