[
  {
    "molid": "mol14665",
    "smiles": "c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1",
        "std_free_energy": -4.455704212188721,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C[NH2+][C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1",
        "std_free_energy": -6.236290454864502,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0700002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.07000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]