[
  {
    "molid": "mol4955",
    "smiles": "CNc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2[nH]ncc12",
        "std_free_energy": -7.602753162384033,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -1.076915979385376,
        "relative_population": 0.14509876790634635
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.8903425931930542,
        "relative_population": 0.3272882504070359
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.8096704483032227,
        "relative_population": 0.3019221302977261
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.518667459487915,
        "relative_population": 0.2256908513888916
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ncnc2[n-]ncc12",
        "std_free_energy": 2.1666316986083984,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]