[
  {
    "molid": "mol29040",
    "smiles": "O=P(O)(O)C(NCc1ccccc1)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P([O-])(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1",
        "std_free_energy": -9.711551666259766,
        "relative_population": 0.10874694276593017
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1",
        "std_free_energy": -9.00030517578125,
        "relative_population": 0.053398201552022045
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1",
        "std_free_energy": -11.753355026245117,
        "relative_population": 0.8378398036077275
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1",
        "std_free_energy": -4.1739501953125,
        "relative_population": 0.8936966911442439
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=P(O)(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1",
        "std_free_energy": -1.8034478425979614,
        "relative_population": 0.08350145803844268
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])([O-])[C@H](NCc1ccccc1)c1cc[nH+]cc1",
        "std_free_energy": -11.379019737243652,
        "relative_population": 0.06538235114141926
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1ccncc1",
        "std_free_energy": -14.035696983337402,
        "relative_population": 0.9316242870400284
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=P([O-])([O-])[C@H](NCc1ccccc1)c1ccncc1",
        "std_free_energy": -6.25152063369751,
        "relative_population": 0.999999795750144
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]