[
  {
    "molid": "mol17078",
    "smiles": "CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1",
        "std_free_energy": -6.2638702392578125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc([NH2+]S(C)(=O)=O)ccc3[nH]2)CC1",
        "std_free_energy": -1.86579167842865,
        "relative_population": 0.0626407595472951
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH2+]c1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1",
        "std_free_energy": -3.486929178237915,
        "relative_population": 0.31688967249768346
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1",
        "std_free_energy": -3.404116630554199,
        "relative_population": 0.29170444917543153
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Nc1cccnc1[NH+]1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1",
        "std_free_energy": -3.523719072341919,
        "relative_population": 0.32876511877958986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]