[
  {
    "molid": "mol25821",
    "smiles": "CCNc1nc(NC(C)CC)nc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(N[C@H](C)CC)nc(OC)n1",
        "std_free_energy": -6.864340305328369,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(N[C@H](C)CC)nc(OC)n1",
        "std_free_energy": -0.3928103744983673,
        "relative_population": 0.28804465295044007
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc(OC)nc(N[C@H](C)CC)[nH+]1",
        "std_free_energy": 0.36497464776039124,
        "relative_population": 0.13500752138180536
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(N[C@H](C)CC)nc(OC)[nH+]1",
        "std_free_energy": 0.23862072825431824,
        "relative_population": 0.15319083171783282
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc(N[C@H](C)CC)[nH+]c(OC)n1",
        "std_free_energy": 0.3770514130592346,
        "relative_population": 0.13338687302476604
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1nc([NH2+][C@H](C)CC)nc(OC)n1",
        "std_free_energy": -0.4008512496948242,
        "relative_population": 0.2903701209251556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]