[
  {
    "molid": "mol15495",
    "smiles": "Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21",
        "std_free_energy": -7.271775245666504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1[nH+]cc2c(NC(C)(C)CC(C)(C)C)ncnc21",
        "std_free_energy": 1.1258808374404907,
        "relative_population": 0.1173424364588591
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ncc2c(NC(C)(C)CC(C)(C)C)[nH+]cnc21",
        "std_free_energy": 0.16690441966056824,
        "relative_population": 0.30614929807009317
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncc2c([NH2+]C(C)(C)CC(C)(C)C)ncnc21",
        "std_free_energy": 0.27450236678123474,
        "relative_population": 0.2749185681605966
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ncc2c(NC(C)(C)CC(C)(C)C)nc[nH+]c21",
        "std_free_energy": 0.18190982937812805,
        "relative_population": 0.3015896973104512
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]