[
  {
    "molid": "mol2935",
    "smiles": "Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2C3CC4CC(C3)CC2C4)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)n1",
        "std_free_energy": -5.871646881103516,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)c(-c2ccc(C(F)(F)F)cc2)c[nH+]1",
        "std_free_energy": -2.300483226776123,
        "relative_population": 0.39282700968445
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)[nH+]1",
        "std_free_energy": -1.6785051822662354,
        "relative_population": 0.21090151933908846
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(-c2ccc(C(F)(F)F)cc2)c([NH2+][C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)n1",
        "std_free_energy": -2.309213399887085,
        "relative_population": 0.3962714709764616
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]