[
  {
    "molid": "mol26323",
    "smiles": "CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1",
        "std_free_energy": -7.6487932205200195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc2nc(-c3ccccc3)c(=[OH+])n(C)c2n1",
        "std_free_energy": 2.4008607864379883,
        "relative_population": 0.07582601245741516
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1",
        "std_free_energy": 0.9358940720558167,
        "relative_population": 0.32812942547661994
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2[nH+]1",
        "std_free_energy": 1.399865746498108,
        "relative_population": 0.20632166798147042
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc2c(c[nH+]1)nc(-c1ccccc1)c(=O)n2C",
        "std_free_energy": 1.2215901613235474,
        "relative_population": 0.24658629938911375
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1ncc2[nH+]c(-c3ccccc3)c(=O)n(C)c2n1",
        "std_free_energy": 1.7655028104782104,
        "relative_population": 0.14313659469538076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]