[
  {
    "molid": "mol19237",
    "smiles": "N=C(N)NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=[NH2+])NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1",
        "std_free_energy": -9.635462760925293,
        "relative_population": 0.46614146068217005
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1",
        "std_free_energy": -9.739249229431152,
        "relative_population": 0.5171203435582685
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1",
        "std_free_energy": -10.691874504089355,
        "relative_population": 0.986089780554245
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]