[
  {
    "molid": "mol4970",
    "smiles": "c1ncc2[nH]nnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ncc2[nH]nnc2n1",
        "std_free_energy": -4.219297885894775,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ncc2[nH][nH+]nc2n1",
        "std_free_energy": 7.553484916687012,
        "relative_population": 0.35162580189563214
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ncc2[nH]n[nH+]c2n1",
        "std_free_energy": 8.147468566894531,
        "relative_population": 0.19414084428912154
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1nc2nn[nH]c2c[nH+]1",
        "std_free_energy": 7.831623554229736,
        "relative_population": 0.26624818758469765
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1ncc2[nH]nnc2[nH+]1",
        "std_free_energy": 8.179689407348633,
        "relative_population": 0.18798516623054876
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ncc2[n-]nnc2n1",
        "std_free_energy": -7.6337080001831055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8800001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.86999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]