[
  {
    "molid": "mol4962",
    "smiles": "c1ccc(CCNc2ncnc3[nH]ncc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CCNc2ncnc3[nH]ncc23)cc1",
        "std_free_energy": -7.468066215515137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1",
        "std_free_energy": -1.135517954826355,
        "relative_population": 0.32529520864752876
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1",
        "std_free_energy": -0.23683470487594604,
        "relative_population": 0.13242942399095367
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1",
        "std_free_energy": -1.1586945056915283,
        "relative_population": 0.332922475046726
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1",
        "std_free_energy": -0.6948061585426331,
        "relative_population": 0.20935289231479165
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]