[
  {
    "molid": "SM18",
    "smiles": "O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1",
        "std_free_energy": -6.581857681274414,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1[nH+]cc(Cc2ccc(F)c(F)c2)s1",
        "std_free_energy": 0.001874476671218872,
        "relative_population": 0.2477134547332299
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(CCc1[nH]c(=O)c2ccccc2[nH+]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1",
        "std_free_energy": -1.1089701652526855,
        "relative_population": 0.7522865452667702
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(CCc1nc2ccccc2c(=O)[n-]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1",
        "std_free_energy": 0.22959807515144348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "SAMPL6"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      },
      {
        "pka_value": 11.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "SAMPL6"
      }
    ]
  }
]