[
  {
    "molid": "mol29638",
    "smiles": "C/C(=N\\Cc1c(CO)cnc(C)c1O)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C/C(=[NH+]\\Cc1c(CO)cnc(C)c1O)C(=O)[O-]",
        "std_free_energy": -9.56682014465332,
        "relative_population": 0.898889820491259
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "C/C(=N\\Cc1c(CO)c[nH+]c(C)c1O)C(=O)[O-]",
        "std_free_energy": -7.265413761138916,
        "relative_population": 0.08999499751282412
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=N\\Cc1c(CO)cnc(C)c1O)C(=O)[O-]",
        "std_free_energy": -8.55578899383545,
        "relative_population": 0.9739687958111668
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/C(=N\\Cc1c(CO)cnc(C)c1[O-])C(=O)[O-]",
        "std_free_energy": 1.5124837160110474,
        "relative_population": 0.9989551564048134
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]