[
  {
    "molid": "mol29491",
    "smiles": "O=C(N[C@H](CC1=CNc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21",
        "std_free_energy": -4.044768333435059,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(N[C@H](Cc1c[nH]c2ccccc12)C(O)=[OH+])OCC1c2ccccc2-c2ccccc21",
        "std_free_energy": 7.910768032073975,
        "relative_population": 0.5227602674167104
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=[OH+])OCC1c2ccccc2-c2ccccc21",
        "std_free_energy": 8.001872062683105,
        "relative_population": 0.47723973258328956
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21",
        "std_free_energy": -10.004083633422852,
        "relative_population": 0.9999862373892409
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OC[c-]1c2ccccc2c2ccccc21",
        "std_free_energy": 1.943394660949707,
        "relative_population": 0.6482412991288974
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([N-][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21",
        "std_free_energy": 2.5667788982391357,
        "relative_population": 0.34753965199211284
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.22,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]