[
  {
    "molid": "mol30162",
    "smiles": "CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -5.303586006164551,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -7.15738582611084,
        "relative_population": 0.3403647988352645
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -7.805707931518555,
        "relative_population": 0.6508896279937681
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCCCCCC(=O)OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": 0.9090452790260315,
        "relative_population": 0.1365788006936328
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCCCCCC(=O)OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": 0.9541448950767517,
        "relative_population": 0.13055598341563368
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CCCCCCC(=O)OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
        "std_free_energy": -0.7464517951011658,
        "relative_population": 0.7150831407053528
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]