[
  {
    "molid": "mol19236",
    "smiles": "N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C2CCCC2)cc1",
        "std_free_energy": -10.022972106933594,
        "relative_population": 0.6782961547609615
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC(=[NH2+])NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)cc1",
        "std_free_energy": -9.250445365905762,
        "relative_population": 0.3132674372948107
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C2CCCC2)cc1",
        "std_free_energy": -9.344059944152832,
        "relative_population": 0.9838338477830724
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]