[
  {
    "molid": "mol15697",
    "smiles": "O=C(O)Cn1nnnc1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cn1nnnc1-c1ccccc1",
        "std_free_energy": -2.1214663982391357,
        "relative_population": 0.9999886533732825
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]nc1-c1ccccc1",
        "std_free_energy": 13.979095458984375,
        "relative_population": 0.1453402461484899
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)Cn1nn[nH+]c1-c1ccccc1",
        "std_free_energy": 12.569046974182129,
        "relative_population": 0.5953360306909206
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(O)Cn1[nH+]nnc1-c1ccccc1",
        "std_free_energy": 13.402732849121094,
        "relative_population": 0.2586407746894495
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccccc1",
        "std_free_energy": 16.121265411376953,
        "relative_population": 0.965143686598614
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cn1nnnc1-c1ccccc1",
        "std_free_energy": -12.86085319519043,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1099999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.10999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.44,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]