[
  {
    "molid": "mol4735",
    "smiles": "COc1nc(N)nc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)nc2nccnc12",
        "std_free_energy": -8.307275772094727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1[nH+]c(N)nc2nccnc12",
        "std_free_energy": 1.8875625133514404,
        "relative_population": 0.20235795602654938
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc([NH3+])nc2nccnc12",
        "std_free_energy": 2.0869359970092773,
        "relative_population": 0.16578051340027955
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N)nc2[nH+]ccnc12",
        "std_free_energy": 1.720008373260498,
        "relative_population": 0.2392699299845457
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1nc(N)[nH+]c2nccnc12",
        "std_free_energy": 1.7423546314239502,
        "relative_population": 0.23398244019049996
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1nc(N)nc2ncc[nH+]c12",
        "std_free_energy": 2.131157636642456,
        "relative_population": 0.15860916039812545
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]