[
  {
    "molid": "mol30006",
    "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2",
        "std_free_energy": -6.180599212646484,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=[OH+])cc1[C@H](NC(C)=O)CC2",
        "std_free_energy": 2.226966381072998,
        "relative_population": 0.9287594851940862
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=[OH+])CC2",
        "std_free_energy": 4.794754505157471,
        "relative_population": 0.07124051480591372
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]