[
  {
    "molid": "mol32899",
    "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1",
        "std_free_energy": 11.53846549987793,
        "relative_population": 0.11098816504247193
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1",
        "std_free_energy": 10.84929370880127,
        "relative_population": 0.22109563942083685
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1",
        "std_free_energy": 10.979753494262695,
        "relative_population": 0.1940538271285564
      },
      {
        "id": "2_11",
        "charge": 2,
        "smiles": "CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1",
        "std_free_energy": 11.756776809692383,
        "relative_population": 0.08922062765369478
      },
      {
        "id": "2_12",
        "charge": 2,
        "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1",
        "std_free_energy": 11.16416072845459,
        "relative_population": 0.16137459602166151
      },
      {
        "id": "2_15",
        "charge": 2,
        "smiles": "CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1",
        "std_free_energy": 11.535475730895996,
        "relative_population": 0.11132049055638736
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1",
        "std_free_energy": 11.797619819641113,
        "relative_population": 0.2700955452728474
      },
      {
        "id": "3_5",
        "charge": 3,
        "smiles": "CC(C)c1[nH+]c(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1",
        "std_free_energy": 12.825393676757812,
        "relative_population": 0.0966408868189393
      },
      {
        "id": "3_8",
        "charge": 3,
        "smiles": "CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1",
        "std_free_energy": 13.263537406921387,
        "relative_population": 0.06235589287565627
      },
      {
        "id": "3_18",
        "charge": 3,
        "smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1",
        "std_free_energy": 11.844898223876953,
        "relative_population": 0.25762302256442393
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.42,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      }
    ]
  }
]