[
  {
    "molid": "mol2647",
    "smiles": "COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1",
        "std_free_energy": -5.681589126586914,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1",
        "std_free_energy": -6.940073013305664,
        "relative_population": 0.9674860291488738
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1",
        "std_free_energy": 1.3691552877426147,
        "relative_population": 0.7905040268608878
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1",
        "std_free_energy": 2.6987555027008057,
        "relative_population": 0.2091539399751785
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]