[
  {
    "molid": "mol30068",
    "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O",
        "std_free_energy": -8.42722225189209,
        "relative_population": 0.9933381080056555
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O",
        "std_free_energy": -1.7529163360595703,
        "relative_population": 0.9620621743718492
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O",
        "std_free_energy": -4.928555488586426,
        "relative_population": 0.2838003151703089
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O",
        "std_free_energy": -5.603542804718018,
        "relative_population": 0.5573861077282429
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O",
        "std_free_energy": -4.215555191040039,
        "relative_population": 0.13911077771667982
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C-](N(C)C)C(O)=C(C(N)=O)C1=O",
        "std_free_energy": 0.552760124206543,
        "relative_population": 0.5545611118739923
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C([O-])=C(C(N)=O)C1=O",
        "std_free_energy": 2.6200335025787354,
        "relative_population": 0.07016879055012339
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O",
        "std_free_energy": 1.9399528503417969,
        "relative_population": 0.13851578432179215
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O",
        "std_free_energy": 2.7896065711975098,
        "relative_population": 0.05922421909127539
      },
      {
        "id": "-2_15",
        "charge": -2,
        "smiles": "Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O",
        "std_free_energy": 1.9748128652572632,
        "relative_population": 0.13377031611668852
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]