[
  {
    "molid": "mol25901",
    "smiles": "O=C(c1ccccc1)n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1ccccc1)n1ccnc1",
        "std_free_energy": -7.024008274078369,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(c1ccccc1)n1cc[nH+]c1",
        "std_free_energy": 0.6546454429626465,
        "relative_population": 0.7081446524945306
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[OH+]=C(c1ccccc1)n1ccnc1",
        "std_free_energy": 1.541035532951355,
        "relative_population": 0.2918553475054694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]