[
  {
    "molid": "mol4371",
    "smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12",
        "std_free_energy": -0.2688768208026886,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12",
        "std_free_energy": -6.868268013000488,
        "relative_population": 0.13568910587381783
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12",
        "std_free_energy": -8.430909156799316,
        "relative_population": 0.6474278938075498
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12",
        "std_free_energy": -7.337259769439697,
        "relative_population": 0.21688300031863234
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12",
        "std_free_energy": -11.690113067626953,
        "relative_population": 0.16120711195011914
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12",
        "std_free_energy": -13.339386940002441,
        "relative_population": 0.8387928880498782
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH+](CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12",
        "std_free_energy": 21.307838439941406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.09000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.11999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.14999997615814,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]