[
  {
    "molid": "mol16481",
    "smiles": "c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4sccc34)CC2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4sccc34)CC2)cc1",
        "std_free_energy": -6.6333723068237305,
        "relative_population": 0.12552266697565997
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4sccc34)CC2)cc1",
        "std_free_energy": -8.322495460510254,
        "relative_population": 0.6796714429697617
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)nc4sccc34)CC2)cc1",
        "std_free_energy": -6.59084415435791,
        "relative_population": 0.12029634054994635
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4sccc34)CC2)cc1",
        "std_free_energy": -3.0424892902374268,
        "relative_population": 0.16472191340238135
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4sccc34)CC2)cc1",
        "std_free_energy": -3.0001914501190186,
        "relative_population": 0.15789982905159736
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4sccc34)CC2)cc1",
        "std_free_energy": -4.306752681732178,
        "relative_population": 0.583195270000421
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]