[
  {
    "molid": "mol4711",
    "smiles": "Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C",
        "std_free_energy": -8.174756050109863,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nc(N)[nH+]c(OCc3ccccc3)c2nc1C",
        "std_free_energy": 2.136129379272461,
        "relative_population": 0.07242159114175399
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2nc([NH3+])nc(OCc3ccccc3)c2nc1C",
        "std_free_energy": 1.4678622484207153,
        "relative_population": 0.14128393740398906
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]c(N)nc(OCc3ccccc3)c2nc1C",
        "std_free_energy": 0.9070412516593933,
        "relative_population": 0.24754505423025042
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c(OCc3ccccc3)nc(N)nc2[nH+]c1C",
        "std_free_energy": 0.692445695400238,
        "relative_population": 0.30679757306880123
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2nc(N)nc(OCc3ccccc3)c2[nH+]c1C",
        "std_free_energy": 0.9721040725708008,
        "relative_population": 0.23195184415520534
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]