[
  {
    "molid": "mol2760",
    "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "std_free_energy": -7.274377346038818,
        "relative_population": 0.930087090744778
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "std_free_energy": -4.58182954788208,
        "relative_population": 0.06297453444829654
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "std_free_energy": -1.3550832271575928,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "std_free_energy": -3.228147506713867,
        "relative_population": 0.9237963434513888
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "std_free_energy": 3.0463924407958984,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "std_free_energy": -7.38398551940918,
        "relative_population": 0.6759329746964808
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "std_free_energy": -6.311180114746094,
        "relative_population": 0.23120124381511875
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12",
        "std_free_energy": -5.184780120849609,
        "relative_population": 0.07495504416695944
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Caine"
      },
      {
        "pka_value": 3.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.44,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.36,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]