[
  {
    "molid": "mol4948",
    "smiles": "c1coc(CNc2ncnc3[nH]ncc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1coc(CNc2ncnc3[nH]ncc23)c1",
        "std_free_energy": -7.631733417510986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1coc(CNc2ncnc3[nH][nH+]cc23)c1",
        "std_free_energy": 0.21120578050613403,
        "relative_population": 0.16329780751515838
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1coc(CNc2nc[nH+]c3[nH]ncc23)c1",
        "std_free_energy": -0.5084651708602905,
        "relative_population": 0.3353740664482027
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1coc(CNc2[nH+]cnc3[nH]ncc23)c1",
        "std_free_energy": -0.39375585317611694,
        "relative_population": 0.2990279978950709
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1",
        "std_free_energy": -0.0029710233211517334,
        "relative_population": 0.20230012814156795
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0100002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.01000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]