[
  {
    "molid": "mol29974",
    "smiles": "CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "std_free_energy": -6.147013187408447,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c2c(nc3ccccc13)-c1cc3c(c(=[OH+])n1C2)COC(=O)[C@]3(O)CC",
        "std_free_energy": 0.6423494815826416,
        "relative_population": 0.28464787708395894
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([OH2+])CC",
        "std_free_energy": 1.1409728527069092,
        "relative_population": 0.1728855001020506
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=[OH+])[C@]3(O)CC",
        "std_free_energy": 1.6600637435913086,
        "relative_population": 0.10287746659927495
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1c2c([nH+]c3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC",
        "std_free_energy": 0.20776182413101196,
        "relative_population": 0.4395891562147154
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC",
        "std_free_energy": 4.575221538543701,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]