[
  {
    "molid": "mol8207",
    "smiles": "Cc1nc2nc(NCC(C)C)nc(C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2nc(NCC(C)C)nc(C)c2nc1C",
        "std_free_energy": -7.030853271484375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nc(NCC(C)C)[nH+]c(C)c2nc1C",
        "std_free_energy": -2.335704803466797,
        "relative_population": 0.25097451941745225
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2nc([NH2+]CC(C)C)nc(C)c2nc1C",
        "std_free_energy": -2.1036343574523926,
        "relative_population": 0.19899525330456347
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]c(NCC(C)C)nc(C)c2nc1C",
        "std_free_energy": -1.9336793422698975,
        "relative_population": 0.16789284634192425
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c(C)nc(NCC(C)C)nc2[nH+]c1C",
        "std_free_energy": -1.8877772092819214,
        "relative_population": 0.1603604066340826
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2nc(NCC(C)C)nc(C)c2[nH+]c1C",
        "std_free_energy": -2.2120256423950195,
        "relative_population": 0.22177697430197726
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]