[
  {
    "molid": "mol425",
    "smiles": "COc1ccc2nc(NC(=O)CN3CC4CC(C3)c3cccc(=O)n3C4)sc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc(NC(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1",
        "std_free_energy": -5.953799724578857,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nc(NC(=O)C[NH+]3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1",
        "std_free_energy": -6.762994766235352,
        "relative_population": 0.9884588349441531
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]c(NC(=O)C[NH+]3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1",
        "std_free_energy": 4.766210556030273,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2nc([N-]C(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1",
        "std_free_energy": -1.421242594718933,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]