[
  {
    "molid": "mol30096",
    "smiles": "CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12",
    "microspecies": [
      {
        "id": "0_1",
        "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)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": -7.541966438293457,
        "relative_population": 0.9144475946052736
      },
      {
        "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)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": -5.091607093811035,
        "relative_population": 0.07888261147941227
      },
      {
        "id": "1_3",
        "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)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": -0.8225662708282471,
        "relative_population": 0.8698402161738882
      },
      {
        "id": "-2_18",
        "charge": -2,
        "smiles": "CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": 0.1207345575094223,
        "relative_population": 0.09683207227435967
      },
      {
        "id": "-2_20",
        "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-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": -1.950891375541687,
        "relative_population": 0.7686257635004141
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": 7.390650272369385,
        "relative_population": 0.05328509222812015
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12",
        "std_free_energy": 7.329739570617676,
        "relative_population": 0.056631609342319325
      },
      {
        "id": "-3_11",
        "charge": -3,
        "smiles": "CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12",
        "std_free_energy": 6.223464488983154,
        "relative_population": 0.17120169766114532
      },
      {
        "id": "-3_24",
        "charge": -3,
        "smiles": "CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": 6.763436317443848,
        "relative_population": 0.0997703007588518
      },
      {
        "id": "-3_29",
        "charge": -3,
        "smiles": "CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": 5.746418476104736,
        "relative_population": 0.2758585937064154
      },
      {
        "id": "-1_3",
        "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)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": -6.894891738891602,
        "relative_population": 0.514962964812592
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": -6.374443054199219,
        "relative_population": 0.3060187272980775
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12",
        "std_free_energy": -5.745028018951416,
        "relative_population": 0.1630784323523353
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.24,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.55,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]