[
  {
    "molid": "mol2757",
    "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@@](C)(O)[C@H]3C[C@@H]12",
    "microspecies": [
      {
        "id": "0_3",
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -7.249466896057129,
        "relative_population": 0.8369197271352569
      },
      {
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -5.576594352722168,
        "relative_population": 0.15709576964302546
      },
      {
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -0.9889514446258545,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -0.623579204082489,
        "relative_population": 0.12966581731847882
      },
      {
        "id": "-2_3",
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -2.5003087520599365,
        "relative_population": 0.8469909862834338
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12",
        "std_free_energy": 8.501652717590332,
        "relative_population": 0.065150481577846
      },
      {
        "id": "-4_15",
        "charge": -4,
        "smiles": "CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": 8.483955383300781,
        "relative_population": 0.06631373430532997
      },
      {
        "id": "-4_24",
        "charge": -4,
        "smiles": "CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12",
        "std_free_energy": 8.611899375915527,
        "relative_population": 0.05834963113100019
      },
      {
        "id": "-4_28",
        "charge": -4,
        "smiles": "CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12",
        "std_free_energy": 8.690481185913086,
        "relative_population": 0.053939941169888955
      },
      {
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": 4.751757621765137,
        "relative_population": 1.0
      },
      {
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -6.3557281494140625,
        "relative_population": 0.34192095021010904
      },
      {
        "id": "-1_5",
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -6.7327470779418945,
        "relative_population": 0.49849746250941307
      },
      {
        "id": "-1_6",
        "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@@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": -5.480186462402344,
        "relative_population": 0.1424566700431501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Caine"
      },
      {
        "pka_value": 3.285,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.27,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.435,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.44000005722046,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.44,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]