[
  {
    "molid": "mol4839",
    "smiles": "Oc1ncnc2c1NCCN2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ncnc2c1NCCN2",
        "std_free_energy": -7.581141471862793,
        "relative_population": 0.9999849464907932
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc[nH+]c2c1NCCN2",
        "std_free_energy": 0.4846729040145874,
        "relative_population": 0.2637680351234316
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ncnc2c1NCC[NH2+]2",
        "std_free_energy": 0.6148867607116699,
        "relative_population": 0.2315639796612953
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1ncnc2c1[NH2+]CCN2",
        "std_free_energy": 0.3339075744152069,
        "relative_population": 0.306689363996062
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Oc1[nH+]cnc2c1NCCN2",
        "std_free_energy": 0.771867573261261,
        "relative_population": 0.19792247088364667
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncnc2c1NCCN2",
        "std_free_energy": 1.4648807048797607,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]