[
  {
    "molid": "mol2771",
    "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1",
        "std_free_energy": -7.133581161499023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cccc(Nc2[nH+]c(Nc3ccc(OCCOC)cc3)ncc2F)c1",
        "std_free_energy": 0.5594764351844788,
        "relative_population": 0.19851102251428676
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cccc([NH2+]c2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1",
        "std_free_energy": 0.6544667482376099,
        "relative_population": 0.1805222997695628
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cccc(Nc2nc([NH2+]c3ccc(OCCOC)cc3)ncc2F)c1",
        "std_free_energy": 0.19367066025733948,
        "relative_population": 0.2861884192742524
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)[nH+]cc2F)c1",
        "std_free_energy": 0.03685266524553299,
        "relative_population": 0.334778258441898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]