[
  {
    "molid": "mol14637",
    "smiles": "NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -6.7341084480285645,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -7.478728771209717,
        "relative_population": 0.9748711232287901
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 3.007706880569458,
        "relative_population": 0.29011831886711115
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 2.610585927963257,
        "relative_population": 0.4315613973026097
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 3.0499863624572754,
        "relative_population": 0.27810795175425623
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]