[
  {
    "molid": "mol29609",
    "smiles": "CC(C)C(/N=C/c1ccncc1O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@H](/[NH+]=C/c1ccncc1O)C(=O)[O-]",
        "std_free_energy": -8.82817554473877,
        "relative_population": 0.8818047112768594
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC(C)[C@H](/N=C/c1cc[nH+]cc1O)C(=O)[O-]",
        "std_free_energy": -6.742922306060791,
        "relative_population": 0.10958684906447251
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@H](/[NH+]=C/c1cc[nH+]cc1O)C(=O)[O-]",
        "std_free_energy": -0.1699850708246231,
        "relative_population": 0.7358540927430636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[C@H](/N=C/c1cc[nH+]cc1O)C(=O)O",
        "std_free_energy": 1.3970011472702026,
        "relative_population": 0.15355297744609178
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)[C@H](/[NH+]=C/c1ccncc1O)C(=O)O",
        "std_free_energy": 2.2457706928253174,
        "relative_population": 0.06571164086231368
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]