[
  {
    "molid": "mol30087",
    "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O",
        "std_free_energy": -8.327359199523926,
        "relative_population": 0.7275385361612868
      },
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O",
        "std_free_energy": -6.762008190155029,
        "relative_population": 0.1520662010027674
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12",
        "std_free_energy": -6.352755546569824,
        "relative_population": 0.10099422281533176
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O",
        "std_free_energy": -1.7509576082229614,
        "relative_population": 0.09409484257040746
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O",
        "std_free_energy": -3.8797950744628906,
        "relative_population": 0.7908756136372156
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O",
        "std_free_energy": -1.8066866397857666,
        "relative_population": 0.09948752592189387
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O",
        "std_free_energy": 3.7531423568725586,
        "relative_population": 0.44609444926402875
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=[OH+]",
        "std_free_energy": 4.544735431671143,
        "relative_population": 0.2021353706033601
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=O",
        "std_free_energy": 4.709310531616211,
        "relative_population": 0.1714621469080056
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=O",
        "std_free_energy": 4.97894287109375,
        "relative_population": 0.13093881919052403
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O",
        "std_free_energy": -5.999940395355225,
        "relative_population": 0.3963054539705194
      },
      {
        "id": "-1_12",
        "charge": -1,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O",
        "std_free_energy": -6.269876956939697,
        "relative_population": 0.5191131235744527
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O",
        "std_free_energy": 8.298726081848145,
        "relative_population": 0.07936391587441682
      },
      {
        "id": "-3_10",
        "charge": -3,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O",
        "std_free_energy": 8.29438304901123,
        "relative_population": 0.07970934553033897
      },
      {
        "id": "-3_12",
        "charge": -3,
        "smiles": "CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O",
        "std_free_energy": 8.44755744934082,
        "relative_population": 0.06838903039617374
      },
      {
        "id": "-3_13",
        "charge": -3,
        "smiles": "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O",
        "std_free_energy": 8.711211204528809,
        "relative_population": 0.05253915400756509
      },
      {
        "id": "-3_14",
        "charge": -3,
        "smiles": "CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O",
        "std_free_energy": 6.921158313751221,
        "relative_population": 0.3146974097028321
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O",
        "std_free_energy": 0.42439717054367065,
        "relative_population": 0.7535378972928788
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O",
        "std_free_energy": 3.106870174407959,
        "relative_population": 0.051537325283958775
      },
      {
        "id": "-2_7",
        "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([NH+](C)C)c4C[C@H]3C[C@@H]12",
        "std_free_energy": 2.218186140060425,
        "relative_population": 0.12533502378772157
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]