[
  {
    "molid": "mol2645",
    "smiles": "COc1ccc2nccc(NC(=O)C3CCC(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": -5.688063144683838,
        "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": -6.899805068969727,
        "relative_population": 0.978021230029943
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1",
        "std_free_energy": 1.6666134595870972,
        "relative_population": 0.7480868301488323
      },
      {
        "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": 2.7557709217071533,
        "relative_population": 0.2517311347142705
      }
    ],
    "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"
      }
    ]
  }
]