[
  {
    "molid": "mol18787",
    "smiles": "COc1ccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1",
        "std_free_energy": -6.891482353210449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CCNc2[nH+]cc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1",
        "std_free_energy": -2.1878347396850586,
        "relative_population": 0.13506550909760492
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]c2ncc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1",
        "std_free_energy": -2.923050880432129,
        "relative_population": 0.2817375754211403
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]c[nH+]c4c3)c2=O)cc1",
        "std_free_energy": -3.650599718093872,
        "relative_population": 0.5831969154812546
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]