[
  {
    "molid": "mol4260",
    "smiles": "Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1",
        "std_free_energy": -6.677455902099609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1",
        "std_free_energy": -2.1173558235168457,
        "relative_population": 0.23782427721050498
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)[nH+]1",
        "std_free_energy": -2.025545120239258,
        "relative_population": 0.21696181420387997
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1",
        "std_free_energy": -2.545401096343994,
        "relative_population": 0.36488321473331
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1",
        "std_free_energy": -1.8406161069869995,
        "relative_population": 0.18033069385230507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]