[
  {
    "molid": "mol29938",
    "smiles": "CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",
        "std_free_energy": -7.01317024230957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H](CO)Nc1nc([NH2+]Cc2ccccc2)c2ncn(C(C)C)c2n1",
        "std_free_energy": -2.29353928565979,
        "relative_population": 0.22923894140360732
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H](C[OH2+])Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",
        "std_free_energy": -1.3170846700668335,
        "relative_population": 0.08634149076799438
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@H](CO)[NH2+]c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",
        "std_free_energy": -2.5078160762786865,
        "relative_population": 0.2840191491406634
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccccc2)[nH+]1",
        "std_free_energy": -1.732813835144043,
        "relative_population": 0.13084840263599598
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2[nH+]1",
        "std_free_energy": -1.913964033126831,
        "relative_population": 0.15683426632672265
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC[C@H](CO)Nc1nc(NCc2ccccc2)c2[nH+]cn(C(C)C)c2n1",
        "std_free_energy": -1.5836613178253174,
        "relative_population": 0.11271774972501629
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]