[
  {
    "molid": "mol17844",
    "smiles": "O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21",
        "std_free_energy": -4.449309349060059,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1NC[C@@]2(CCC[NH2+]C2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21",
        "std_free_energy": -8.76567554473877,
        "relative_population": 0.9429291746544148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]