[
  {
    "molid": "mol16255",
    "smiles": "Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc[nH+]c3)CC2)CC1",
        "std_free_energy": -5.976707458496094,
        "relative_population": 0.05470194978539947
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1",
        "std_free_energy": -8.772116661071777,
        "relative_population": 0.8954340353674326
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC([NH+](c3ccccc3)c3cccnc3)CC2)CC1",
        "std_free_energy": -0.9793391227722168,
        "relative_population": 0.2723185276228769
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc[n+](O)c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1",
        "std_free_energy": -1.053605556488037,
        "relative_population": 0.2933125817583243
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3ccc[nH+]c3)CC2)CC1",
        "std_free_energy": -1.444931983947754,
        "relative_population": 0.43379206212385135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]