[
  {
    "molid": "mol30137",
    "smiles": "CC(=O)NC(CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]",
        "std_free_energy": -10.280405044555664,
        "relative_population": 0.9569435631719475
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O",
        "std_free_energy": -1.243245005607605,
        "relative_population": 0.7660191020296863
      },
      {
        "id": "1_12",
        "charge": 1,
        "smiles": "CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/[NH2+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]",
        "std_free_energy": 1.03523850440979,
        "relative_population": 0.07847056582162405
      },
      {
        "id": "1_13",
        "charge": 1,
        "smiles": "CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]",
        "std_free_energy": 1.0595093965530396,
        "relative_population": 0.07658894189524995
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]