[
  {
    "molid": "mol19537",
    "smiles": "Brc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -6.550542831420898,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": -1.216451644897461,
        "relative_population": 0.12554161643027284
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Brc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -1.2233198881149292,
        "relative_population": 0.12640683464918662
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Brc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": -0.9945647716522217,
        "relative_population": 0.10055958479846278
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Brc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": -2.8569207191467285,
        "relative_population": 0.6474919641220779
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]