[
  {
    "molid": "mol7629",
    "smiles": "CCNc1nc(OC)nc(N(CC)CC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(OC)nc(N(CC)CC)n1",
        "std_free_energy": -6.550596237182617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(N(CC)CC)nc(OC)[nH+]1",
        "std_free_energy": 0.09026595205068588,
        "relative_population": 0.12000261435451086
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc(OC)nc(N(CC)CC)[nH+]1",
        "std_free_energy": -0.25476863980293274,
        "relative_population": 0.16944834323324046
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(OC)nc(N(CC)CC)n1",
        "std_free_energy": -0.46307042241096497,
        "relative_population": 0.20869000125782272
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc(OC)[nH+]c(N(CC)CC)n1",
        "std_free_energy": 0.01628565788269043,
        "relative_population": 0.12921708545900853
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1nc(OC)nc([NH+](CC)CC)n1",
        "std_free_energy": -1.0428385734558105,
        "relative_population": 0.37264195569541747
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]