[
  {
    "molid": "SM23",
    "smiles": "CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1",
        "std_free_energy": -6.3154096603393555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)[nH+]2)cc1",
        "std_free_energy": -2.0092387199401855,
        "relative_population": 0.1713712307198991
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(Nc2cc(C)nc([NH2+]c3ccc(C(=O)OCC)cc3)n2)cc1",
        "std_free_energy": -2.5126583576202393,
        "relative_population": 0.2835112432127431
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(Nc2cc(C)[nH+]c(Nc3ccc(C(=O)OCC)cc3)n2)cc1",
        "std_free_energy": -2.937899589538574,
        "relative_population": 0.43376070579235404
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(Nc2nc(C)cc([NH2+]c3ccc(C(=O)OCC)cc3)n2)cc1",
        "std_free_energy": -1.57814621925354,
        "relative_population": 0.11135682027500367
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]