[
  {
    "molid": "mol21418",
    "smiles": "c1ccc(-c2nnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2nnc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1",
        "std_free_energy": -6.388041973114014,
        "relative_population": 0.4047665638738755
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2nnc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)o2)cc1",
        "std_free_energy": -6.764774322509766,
        "relative_population": 0.5899529953523514
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2n[nH+]c(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)o2)cc1",
        "std_free_energy": 3.755795478820801,
        "relative_population": 0.05344840578314703
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc(-c2[nH+]nc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1",
        "std_free_energy": 3.410998821258545,
        "relative_population": 0.07545326577707924
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "c1ccc(-c2nnc(CN3CC[NH+](Cc4[nH+]c5ccccc5s4)CC3)o2)cc1",
        "std_free_energy": 3.204484462738037,
        "relative_population": 0.09276114229084755
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "c1ccc(-c2nnc(C[NH+]3CC[NH+](Cc4nc5ccccc5s4)CC3)o2)cc1",
        "std_free_energy": 1.356223464012146,
        "relative_population": 0.5889191016131022
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "c1ccc(-c2nnc(C[NH+]3CCN(Cc4[nH+]c5ccccc5s4)CC3)o2)cc1",
        "std_free_energy": 2.9701647758483887,
        "relative_population": 0.1172545853093523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]