[
  {
    "molid": "mol15630",
    "smiles": "Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12",
        "std_free_energy": -7.47061824798584,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12",
        "std_free_energy": -4.451786041259766,
        "relative_population": 0.1349780461610574
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12",
        "std_free_energy": -6.284805774688721,
        "relative_population": 0.8439825994465574
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+]3CCOCC3)cnc12",
        "std_free_energy": 2.6976253986358643,
        "relative_population": 0.6060683185965721
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)c[nH+]c12",
        "std_free_energy": 3.1294076442718506,
        "relative_population": 0.39355092344592024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0100002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]