[
  {
    "molid": "mol2272",
    "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
        "std_free_energy": -5.827632904052734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1",
        "std_free_energy": 2.323054790496826,
        "relative_population": 0.4879962060539119
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1",
        "std_free_energy": 4.1207051277160645,
        "relative_population": 0.08085498925389349
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCc1[nH+]c(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
        "std_free_energy": 2.4746580123901367,
        "relative_population": 0.4193493776932416
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "std_free_energy": -8.311429023742676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 4.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]