[
  {
    "molid": "mol19703",
    "smiles": "C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCc1cc(Cn2c(CC)[nH+]c3c(C)cc(C)nc32)cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -2.6627330780029297,
        "relative_population": 0.05182770978221427
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)[nH+]c32)cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -4.403031349182129,
        "relative_population": 0.29536834816783825
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1O",
        "std_free_energy": -5.196084976196289,
        "relative_population": 0.6528039420499474
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -2.660985231399536,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]