[
  {
    "molid": "mol573",
    "smiles": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl",
        "std_free_energy": -4.269947052001953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(C[NH+]2CCNCC2)ccc1Cl",
        "std_free_energy": -6.949726581573486,
        "relative_population": 0.1286547109840061
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CN2CC[NH2+]CC2)ccc1Cl",
        "std_free_energy": -8.862632751464844,
        "relative_population": 0.871345289015994
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]