[
  {
    "molid": "mol628",
    "smiles": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)ncc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(N2CCNCC2)ncc1Cl",
        "std_free_energy": -4.623046875,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(N2CC[NH2+]CC2)ncc1Cl",
        "std_free_energy": -8.460509300231934,
        "relative_population": 0.9029681348818271
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(N2CCNCC2)[nH+]cc1Cl",
        "std_free_energy": -5.603100776672363,
        "relative_population": 0.05184604951748849
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]