[
  {
    "molid": "mol21039",
    "smiles": "CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc([NH3+])c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -8.357617378234863,
        "relative_population": 0.07590480023984562
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(Cc1c[nH+]c2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -8.02135181427002,
        "relative_population": 0.05422892093409799
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1",
        "std_free_energy": -8.99979305267334,
        "relative_population": 0.14426553594399322
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -10.300734519958496,
        "relative_population": 0.529851653543242
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "CN(Cc1cnc2[nH+]c(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -9.046594619750977,
        "relative_population": 0.15117788172914456
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -12.006500244140625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]