[
  {
    "molid": "mol16730",
    "smiles": "COc1cc(NC(C)CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N[C@@H](C)CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ncccc2c1",
        "std_free_energy": -6.995769500732422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(N[C@@H](C)CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)c2[nH+]cccc2c1",
        "std_free_energy": -0.4050721228122711,
        "relative_population": 0.579513473990621
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH2+][C@@H](C)CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ncccc2c1",
        "std_free_energy": -0.08429564535617828,
        "relative_population": 0.420486526009379
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]