[
  {
    "molid": "mol2814",
    "smiles": "CCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1",
        "std_free_energy": -5.8601789474487305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOCC(=O)N1CCC(C[NH2+]c2nc3c(s2)CCOc2ccc(F)cc2-3)CC1",
        "std_free_energy": -0.7609931826591492,
        "relative_population": 0.6723076172746217
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOCC(=O)N1CCC(CNc2[nH+]c3c(s2)CCOc2ccc(F)cc2-3)CC1",
        "std_free_energy": -0.04235249385237694,
        "relative_population": 0.3276923827253783
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]