[
  {
    "molid": "mol4836",
    "smiles": "c1ncc2c(n1)NCCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ncc2c(n1)NCCN2",
        "std_free_energy": -5.355916500091553,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ncc2c([nH+]1)NCCN2",
        "std_free_energy": -4.210734844207764,
        "relative_population": 0.33243371598251503
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ncc2c(n1)NCC[NH2+]2",
        "std_free_energy": -3.8752310276031494,
        "relative_population": 0.23768271955855108
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1nc2c(c[nH+]1)NCCN2",
        "std_free_energy": -3.8209197521209717,
        "relative_population": 0.2251181550009356
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1ncc2c(n1)[NH2+]CCN2",
        "std_free_energy": -3.7261593341827393,
        "relative_population": 0.20476540945799826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]