[
  {
    "molid": "mol7745",
    "smiles": "NNc1ccc2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccc2ncccc2c1",
        "std_free_energy": -5.354264736175537,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccc2ncccc2c1",
        "std_free_energy": -2.8939566612243652,
        "relative_population": 0.2736125147096867
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[NH2+]c1ccc2ncccc2c1",
        "std_free_energy": -2.3036060333251953,
        "relative_population": 0.1516177116276717
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NNc1ccc2[nH+]cccc2c1",
        "std_free_energy": -3.6362133026123047,
        "relative_population": 0.5747697736626416
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1ccc2ncccc2c1",
        "std_free_energy": 2.482966899871826,
        "relative_population": 0.9032263011242518
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "N[NH2+]c1ccc2[nH+]cccc2c1",
        "std_free_energy": 5.293480396270752,
        "relative_population": 0.054350816472441055
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.53,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.52999997138977,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]