[
  {
    "molid": "mol26288",
    "smiles": "O=c1[nH]c(-c2ccncc2)nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(-c2ccncc2)nc2ccccc12",
        "std_free_energy": -6.825030326843262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c(-c2cc[nH+]cc2)nc2ccccc12",
        "std_free_energy": -1.3590079545974731,
        "relative_population": 0.6883654820772531
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1[nH]c(-c2ccncc2)[nH+]c2ccccc12",
        "std_free_energy": -0.43170177936553955,
        "relative_population": 0.27232977652241996
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c(-c2ccncc2)nc2ccccc12",
        "std_free_energy": 0.15559031069278717,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]