[
  {
    "molid": "mol17841",
    "smiles": "O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21",
        "std_free_energy": -3.4894487857818604,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)[nH+]3)cc21",
        "std_free_energy": -6.406066417694092,
        "relative_population": 0.06462844024566114
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1NCC2(CC[NH2+]CC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21",
        "std_free_energy": -9.027897834777832,
        "relative_population": 0.8893456632281529
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]