[
  {
    "molid": "mol17938",
    "smiles": "CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1",
        "std_free_energy": -3.116346836090088,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1",
        "std_free_energy": -8.661100387573242,
        "relative_population": 0.7353408914736781
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1",
        "std_free_energy": -7.20129919052124,
        "relative_population": 0.17080678280912595
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1",
        "std_free_energy": -0.25502464175224304,
        "relative_population": 0.2857087779104492
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1",
        "std_free_energy": -0.8756228685379028,
        "relative_population": 0.5314298795741932
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1",
        "std_free_energy": 0.1913006603717804,
        "relative_population": 0.1828466330801242
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "CSc1[nH+]c2c([NH+](C)CCCN(C)C)c3ccccc3[nH+]c2s1",
        "std_free_energy": 14.25468921661377,
        "relative_population": 0.964286607125977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.9,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]