[
  {
    "molid": "mol21417",
    "smiles": "c1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5s4)CC3)n2)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2noc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)n2)cc1",
        "std_free_energy": -6.744040012359619,
        "relative_population": 0.6035924112141825
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "c1ccc(-c2noc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)n2)cc1",
        "std_free_energy": -6.308833122253418,
        "relative_population": 0.39060322079337145
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc(-c2nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)o[nH+]2)cc1",
        "std_free_energy": 3.5421860218048096,
        "relative_population": 0.0554155231403608
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "c1ccc(-c2nc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o[nH+]2)cc1",
        "std_free_energy": 3.262587547302246,
        "relative_population": 0.07329249601836553
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "c1ccc(-c2noc(C[NH+]3CCN(Cc4[nH+]c5ccccc5s4)CC3)n2)cc1",
        "std_free_energy": 3.1325175762176514,
        "relative_population": 0.08347341527148669
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "c1ccc(-c2noc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)[nH+]2)cc1",
        "std_free_energy": 3.463102102279663,
        "relative_population": 0.05997595159448
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "c1ccc(-c2noc(C[NH+]3CC[NH+](Cc4nc5ccccc5s4)CC3)n2)cc1",
        "std_free_energy": 1.1114280223846436,
        "relative_population": 0.6299357027271638
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "c1ccc(-c2noc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)[nH+]2)cc1",
        "std_free_energy": 3.6324727535247803,
        "relative_population": 0.05063145502037902
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]