[
  {
    "molid": "mol15597",
    "smiles": "COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1",
        "std_free_energy": -3.6688711643218994,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1",
        "std_free_energy": -9.160676002502441,
        "relative_population": 0.9447337302562054
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c([NH3+])cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1",
        "std_free_energy": -6.321935653686523,
        "relative_population": 0.055266269743794595
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.85999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]