[
  {
    "molid": "mol1985",
    "smiles": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc(N2CCNCC2)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccnc(N2CCNCC2)c1Cl",
        "std_free_energy": -4.686995029449463,
        "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)c1ccnc(N2CC[NH2+]CC2)c1Cl",
        "std_free_energy": -8.570649147033691,
        "relative_population": 0.9223587614877411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]