[
  {
    "molid": "mol21038",
    "smiles": "CN(Cc1cnc2nc(N)c(Br)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(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -10.260918617248535,
        "relative_population": 0.2019668354471038
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc([NH3+])c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -10.700297355651855,
        "relative_population": 0.3134005990485339
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc(N)c(Br)c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -10.367650032043457,
        "relative_population": 0.2247154460877109
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1",
        "std_free_energy": -9.369627952575684,
        "relative_population": 0.08283186565776304
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "CN(Cc1cnc2[nH+]c(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -10.000626564025879,
        "relative_population": 0.15568137486390632
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(Cc1cnc2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -11.401998519897461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]