[
  {
    "molid": "mol4428",
    "smiles": "COc1ccc2nccc(CC3CCCCN3O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nccc(C[C@H]3CCCCN3O)c2c1",
        "std_free_energy": -5.170044422149658,
        "relative_population": 0.9971406274310289
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nccc(C[C@H]3CCCC[NH+]3O)c2c1",
        "std_free_energy": -2.776082992553711,
        "relative_population": 0.44115427535011387
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]ccc(C[C@H]3CCCCN3O)c2c1",
        "std_free_energy": -3.012561798095703,
        "relative_population": 0.5588457246498862
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]ccc(C[C@H]3CCCC[NH+]3O)c2c1",
        "std_free_energy": 3.781266450881958,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2nccc(C[C@H]3CCCCN3[O-])c2c1",
        "std_free_energy": 6.57066535949707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]