[
  {
    "molid": "mol29628",
    "smiles": "O=C(O)CCCCCC1=CC=CC2=NC=CN12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CCCCCc1cccc2[nH+]ccn12",
        "std_free_energy": -7.57924747467041,
        "relative_population": 0.9594988051360843
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CCCCCc1cccc2[nH+]ccn12",
        "std_free_energy": -2.7967529296875,
        "relative_population": 0.9196946662708138
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC(=[OH+])CCCCCc1cccc2nccn12",
        "std_free_energy": -0.35854724049568176,
        "relative_population": 0.08030533372918623
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCCCCc1cccc2nccn12",
        "std_free_energy": -6.905508995056152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]