[
  {
    "molid": "mol4915",
    "smiles": "Nc1ncnc2cn[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2cn[nH]c12",
        "std_free_energy": -6.937383651733398,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2cn[nH]c12",
        "std_free_energy": -1.7312337160110474,
        "relative_population": 0.2161529057427865
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc2c[nH+][nH]c12",
        "std_free_energy": -1.4745993614196777,
        "relative_population": 0.1672269211929738
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2cn[nH]c12",
        "std_free_energy": -2.222771406173706,
        "relative_population": 0.35337285443703476
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2cn[nH]c12",
        "std_free_energy": -1.9283416271209717,
        "relative_population": 0.2632473186272048
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncnc2cn[n-]c12",
        "std_free_energy": 1.2251335382461548,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]