[
  {
    "molid": "mol28165",
    "smiles": "Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1",
        "std_free_energy": -3.054137706756592,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c([N-]C=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1",
        "std_free_energy": 8.960525512695312,
        "relative_population": 0.33224308904551203
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)[N-]c2c[nH]c(C(=O)NCCC(=N)N)c2)c1",
        "std_free_energy": 9.984827041625977,
        "relative_population": 0.11929093818226451
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=[N-])N)c2)c1",
        "std_free_energy": 10.670113563537598,
        "relative_population": 0.06011616934688511
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Cn1c(NC=O)ccc1C(=O)Nc1c[n-]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1",
        "std_free_energy": 9.296907424926758,
        "relative_population": 0.23733792861080513
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "Cn1c(NC=O)ccc1C(=O)[N-]c1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1",
        "std_free_energy": 9.588305473327637,
        "relative_population": 0.17734321738960837
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]