[
  {
    "molid": "mol14974",
    "smiles": "CC(CN1CCCC(C)(C)C1)Nc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CN1CCCC(C)(C)C1)Nc1ccccn1",
        "std_free_energy": -2.777214527130127,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](CN1CCCC(C)(C)C1)Nc1cccc[nH+]1",
        "std_free_energy": -6.409628868103027,
        "relative_population": 0.08699304194794488
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](CN1CCCC(C)(C)C1)[NH2+]c1ccccn1",
        "std_free_energy": -6.432567119598389,
        "relative_population": 0.08901157249756361
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H](C[NH+]1CCCC(C)(C)C1)Nc1ccccn1",
        "std_free_energy": -8.657965660095215,
        "relative_population": 0.8239953855544916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.2299995,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.22999954223633,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]