[
  {
    "molid": "mol13361",
    "smiles": "Nc1ccnc(-c2cc(N)ccn2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnc(-c2cc(N)ccn2)c1",
        "std_free_energy": -4.3086652755737305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccnc(-c2cc([NH3+])ccn2)c1",
        "std_free_energy": -9.699370384216309,
        "relative_population": 0.7002734594327369
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccnc(-c2cc(N)cc[nH+]2)c1",
        "std_free_energy": -8.850769996643066,
        "relative_population": 0.29972654056726306
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]