[
  {
    "molid": "mol17464",
    "smiles": "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
        "std_free_energy": -4.213319301605225,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
        "std_free_energy": -8.559666633605957,
        "relative_population": 0.876406211133524
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@@H]1C(C)C",
        "std_free_energy": -6.600837230682373,
        "relative_population": 0.12359378886647597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]