[
  {
    "molid": "mol32230",
    "smiles": "COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC",
        "std_free_energy": -2.4980552196502686,
        "relative_population": 0.1783815756030107
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(C[C@H]2[NH2+]CCc3cc([O-])c(O)cc32)cc(OC)c1OC",
        "std_free_energy": -3.334087371826172,
        "relative_population": 0.4115609357703928
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc(C[C@H]2[NH2+]CCc3cc(O)c([O-])cc32)cc(OC)c1OC",
        "std_free_energy": -3.330427646636963,
        "relative_population": 0.4100574886265965
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C[C@H]2NCCc3cc([O-])c(O)cc32)cc(OC)c1OC",
        "std_free_energy": 4.8105998039245605,
        "relative_population": 0.586445535851456
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cc(C[C@H]2NCCc3cc(O)c([O-])cc32)cc(OC)c1OC",
        "std_free_energy": 5.1832594871521,
        "relative_population": 0.4040021168016977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]