[
  {
    "molid": "mol5527",
    "smiles": "C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=Cc1c(C)c2cc3nc(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)[O-])[C@@H]3C",
        "std_free_energy": -3.1120715141296387,
        "relative_population": 0.06607688085683724
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C",
        "std_free_energy": -5.709053993225098,
        "relative_population": 0.8869613474709287
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=Cc1c(C)c2cc3[nH+]c(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C",
        "std_free_energy": 1.8151437044143677,
        "relative_population": 0.5451503916209228
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=Cc1c(C)c2cc3nc(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C",
        "std_free_energy": 1.996253252029419,
        "relative_population": 0.45484293288752214
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=Cc1c(C)c2cc3[nH+]c(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C",
        "std_free_energy": 14.108270645141602,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]