[
  {
    "molid": "mol15786",
    "smiles": "CC(C)CCNc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CCNc1ncnc2[nH]ncc12",
        "std_free_energy": -7.343066692352295,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CCNc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -0.5245144367218018,
        "relative_population": 0.12830417477896092
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CCNc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.5097460746765137,
        "relative_population": 0.343654038143598
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)CCNc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.3914722204208374,
        "relative_population": 0.30532036243272037
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)CC[NH2+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.0760324001312256,
        "relative_population": 0.22272142464472053
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]