[
  {
    "molid": "mol3688",
    "smiles": "CN(C)CCN(c1ccsc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(c1ccsc1)c1ccccn1",
        "std_free_energy": -4.032707214355469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN(c1ccsc1)c1ccccn1",
        "std_free_energy": -8.59793758392334,
        "relative_population": 0.8107839319764459
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCN(c1ccsc1)c1cccc[nH+]1",
        "std_free_energy": -6.624356746673584,
        "relative_population": 0.11266521922741521
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](c1ccsc1)c1ccccn1",
        "std_free_energy": -6.23789119720459,
        "relative_population": 0.07655084879613888
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCN(c1ccsc1)c1cccc[nH+]1",
        "std_free_energy": -1.7867285013198853,
        "relative_population": 0.7248233921673392
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH+](c1ccsc1)c1ccccn1",
        "std_free_energy": -0.7891888618469238,
        "relative_population": 0.2673044814695371
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]