[
  {
    "molid": "mol4709",
    "smiles": "Nc1cnc2cncnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc2cncnc2n1",
        "std_free_energy": -7.357954978942871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cnc2cncnc2n1",
        "std_free_energy": -0.9400283098220825,
        "relative_population": 0.1400458312259805
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnc2cnc[nH+]c2n1",
        "std_free_energy": -1.8268898725509644,
        "relative_population": 0.33996113344046086
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc2cncnc2[nH+]1",
        "std_free_energy": -0.8866972923278809,
        "relative_population": 0.13277270980156533
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cnc2c[nH+]cnc2n1",
        "std_free_energy": -1.5403714179992676,
        "relative_population": 0.25526771140858046
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1c[nH+]c2cncnc2n1",
        "std_free_energy": -0.8805014491081238,
        "relative_population": 0.1319526141234128
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]