[
  {
    "molid": "mol17903",
    "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)F)CC2)c1-c1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]ccc([NH2+][C@H]2CC[C@@H](NCC(F)F)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": -5.9508233070373535,
        "relative_population": 0.15222965153246187
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -4.927938461303711,
        "relative_population": 0.05473511175215497
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CC(F)F)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": -7.6013007164001465,
        "relative_population": 0.7930352367153831
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1[nH]ccc([NH2+][C@H]2CC[C@@H]([NH2+]CC(F)F)CC2)c1-c1nc2ccccc2[nH]1",
        "std_free_energy": -0.20879149436950684,
        "relative_population": 0.16593718171899835
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CC(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -1.823486566543579,
        "relative_population": 0.834059185385535
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]