[
  {
    "molid": "mol4838",
    "smiles": "Oc1ncc2c(n1)NCCN2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ncc2c(n1)NCCN2",
        "std_free_energy": -7.357656002044678,
        "relative_population": 0.9999793873981202
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ncc2c([nH+]1)NCCN2",
        "std_free_energy": -0.6528834700584412,
        "relative_population": 0.15810492132812415
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ncc2c(n1)NCC[NH2+]2",
        "std_free_energy": -1.4794254302978516,
        "relative_population": 0.3613333111416913
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1nc2c(c[nH+]1)NCCN2",
        "std_free_energy": -0.7690895795822144,
        "relative_population": 0.17758777277490498
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Oc1ncc2c(n1)[NH2+]CCN2",
        "std_free_energy": -1.3032561540603638,
        "relative_population": 0.30296932285415196
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncc2c(n1)NCCN2",
        "std_free_energy": 3.298673152923584,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]