[
  {
    "molid": "mol4927",
    "smiles": "Cc1n[nH]c2ncnc(N)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1n[nH]c2ncnc(N)c12",
        "std_free_energy": -7.641359329223633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH]c2ncnc([NH3+])c12",
        "std_free_energy": -1.3666945695877075,
        "relative_population": 0.17955194057168672
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH]c2[nH+]cnc(N)c12",
        "std_free_energy": -2.052769184112549,
        "relative_population": 0.35657305549584967
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1n[nH]c2nc[nH+]c(N)c12",
        "std_free_energy": -1.9251868724822998,
        "relative_population": 0.3138630773720409
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+][nH]c2ncnc(N)c12",
        "std_free_energy": -1.186944842338562,
        "relative_population": 0.15001192656042284
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1n[n-]c2ncnc(N)c12",
        "std_free_energy": 2.91907000541687,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.6100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]