[
  {
    "molid": "mol4932",
    "smiles": "c1ccc(CNc2ncnc3[nH]ncc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CNc2ncnc3[nH]ncc23)cc1",
        "std_free_energy": -7.581442832946777,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1",
        "std_free_energy": -0.5730444192886353,
        "relative_population": 0.20442223364908288
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1",
        "std_free_energy": -1.065821647644043,
        "relative_population": 0.33460972609602185
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1",
        "std_free_energy": -1.0419238805770874,
        "relative_population": 0.3267080925528568
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1",
        "std_free_energy": -0.1526346206665039,
        "relative_population": 0.1342599477020384
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(CNc2ncnc3[n-]ncc23)cc1",
        "std_free_energy": 2.8709895610809326,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.15999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]