[
  {
    "molid": "mol19536",
    "smiles": "O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": -7.250085830688477,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1",
        "std_free_energy": 2.5628654956817627,
        "relative_population": 0.1561343042189772
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1",
        "std_free_energy": 2.4324722290039062,
        "relative_population": 0.177880117824657
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": 2.9604625701904297,
        "relative_population": 0.1049117464612925
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1",
        "std_free_energy": 1.2837295532226562,
        "relative_population": 0.5610738314950732
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]