[
  {
    "molid": "mol13",
    "smiles": "CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O",
        "std_free_energy": -8.212102890014648,
        "relative_population": 0.9984378817934901
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O",
        "std_free_energy": 1.1422548294067383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Settimo"
      }
    ]
  }
]