[
  {
    "molid": "mol30112",
    "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -10.425241470336914,
        "relative_population": 0.9998630550938695
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)[nH+]1",
        "std_free_energy": -0.8315325975418091,
        "relative_population": 0.10302496611008523
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -1.9205398559570312,
        "relative_population": 0.3061204361447415
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc([NH3+])n1",
        "std_free_energy": -2.5030324459075928,
        "relative_population": 0.5481073690293612
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]