[
  {
    "molid": "mol25836",
    "smiles": "CCNc1nc(NC(C)C(C)C)nc(SC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(N[C@@H](C)C(C)C)nc(SC)n1",
        "std_free_energy": -6.668638229370117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(SC)nc(N[C@@H](C)C(C)C)[nH+]1",
        "std_free_energy": 0.640625,
        "relative_population": 0.15510566017192287
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc([NH2+][C@@H](C)C(C)C)nc(SC)n1",
        "std_free_energy": 0.15677814185619354,
        "relative_population": 0.2516284063699122
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(N[C@@H](C)C(C)C)[nH+]c(SC)n1",
        "std_free_energy": 0.44947871565818787,
        "relative_population": 0.18777657919068091
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc(N[C@@H](C)C(C)C)nc(SC)[nH+]1",
        "std_free_energy": 0.5271929502487183,
        "relative_population": 0.17373629662021936
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(N[C@@H](C)C(C)C)nc(SC)n1",
        "std_free_energy": 0.23905916512012482,
        "relative_population": 0.23175305764726473
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]