[
  {
    "molid": "mol8095",
    "smiles": "COc1nc(N)c2nc(C)c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)c2nc(C)c(C)nc2n1",
        "std_free_energy": -7.538398742675781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc([NH3+])c2nc(C)c(C)nc2n1",
        "std_free_energy": 0.5196534991264343,
        "relative_population": 0.1603241406992012
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc(N)c2nc(C)c(C)[nH+]c2n1",
        "std_free_energy": -0.1390092968940735,
        "relative_population": 0.30977940310979335
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N)c2nc(C)c(C)nc2[nH+]1",
        "std_free_energy": 0.578429639339447,
        "relative_population": 0.1511724903503341
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1nc(N)c2[nH+]c(C)c(C)nc2n1",
        "std_free_energy": 0.13361619412899017,
        "relative_population": 0.2358591843062925
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1nc2nc(C)c(C)nc2c(N)[nH+]1",
        "std_free_energy": 0.6349525451660156,
        "relative_population": 0.14286478153437895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]