[
  {
    "molid": "mol13819",
    "smiles": "Nc1nccc(-c2csc(N)n2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nccc(-c2csc(N)n2)n1",
        "std_free_energy": -7.894331932067871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(-c2ccnc([NH3+])n2)cs1",
        "std_free_energy": -0.9364367723464966,
        "relative_population": 0.2879272841214772
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nccc(-c2csc(N)n2)[nH+]1",
        "std_free_energy": -0.41773104667663574,
        "relative_population": 0.1714003823480991
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(-c2csc(N)n2)cc[nH+]1",
        "std_free_energy": -0.3357044458389282,
        "relative_population": 0.15790216558138936
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nccc(-c2csc([NH3+])n2)n1",
        "std_free_energy": -0.7916696667671204,
        "relative_population": 0.2491215318190981
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nccc(-c2csc(N)[nH+]2)n1",
        "std_free_energy": -0.16894304752349854,
        "relative_population": 0.13364863612993622
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1nccc(-c2csc([NH3+])[nH+]2)n1",
        "std_free_energy": 8.67401123046875,
        "relative_population": 0.3616538454291407
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1",
        "std_free_energy": 10.453857421875,
        "relative_population": 0.060998015743275735
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "[NH3+]c1nccc(-c2csc([NH3+])n2)n1",
        "std_free_energy": 10.53200912475586,
        "relative_population": 0.05641243607404002
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "Nc1nc(-c2csc([NH3+])n2)cc[nH+]1",
        "std_free_energy": 8.650030136108398,
        "relative_population": 0.3704315289897779
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]