{
  "n_total": 31572,
  "sample_size": 8000,
  "atoms_per_structure": {
    "min": 709,
    "max": 50092,
    "mean": 6829.78375
  },
  "bounding_box_extent_angstrom": {
    "side_min": 21.65899658203125,
    "side_max": 221.00599670410156,
    "diagonal_min": 45.237691696034425,
    "diagonal_max": 274.62297143473495
  },
  "elements": {
    "count": 14,
    "atomic_numbers": [
      1,
      4,
      6,
      7,
      8,
      9,
      15,
      16,
      17,
      33,
      34,
      35,
      53,
      80
    ],
    "symbols": [
      "H",
      "Be",
      "C",
      "N",
      "O",
      "F",
      "P",
      "S",
      "Cl",
      "As",
      "Se",
      "Br",
      "I",
      "Hg"
    ],
    "counts": {
      "1": 27169131,
      "4": 1,
      "6": 17498478,
      "7": 4701257,
      "8": 5119687,
      "9": 2694,
      "15": 2375,
      "16": 142235,
      "17": 1496,
      "33": 121,
      "34": 431,
      "35": 276,
      "53": 84,
      "80": 4
    }
  },
  "label_y": {
    "min": -2.966576337814331,
    "max": 14.0,
    "mean": 6.467261703925151
  },
  "exact": {
    "num_complexes": 32275,
    "num_sm": 31572,
    "num_poly": 703,
    "num_unique_pdb_ids": 18160,
    "components": {
      "protein": {
        "total_atoms": 217467858,
        "min": 683,
        "mean": 6738.0,
        "max": 50050,
        "zero_length": 0
      },
      "ligand": {
        "total_atoms": 1528172,
        "min": 4,
        "mean": 47.3,
        "max": 233,
        "zero_length": 0
      },
      "water": {
        "total_atoms": 7276591,
        "min": 0,
        "mean": 225.5,
        "max": 2232,
        "zero_length": 1392
      },
      "additives": {
        "total_atoms": 1024858,
        "min": 0,
        "mean": 31.8,
        "max": 912,
        "zero_length": 9256
      }
    },
    "pocket": "NOT shipped \u2014 HiQBind provides none; use HiQBind(pocket_cutoff=<A>) at load",
    "elements_z": [
      1,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      11,
      12,
      13,
      15,
      16,
      17,
      19,
      20,
      23,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      42,
      44,
      48,
      49,
      52,
      53,
      54,
      55,
      56,
      59,
      62,
      63,
      64,
      65,
      70,
      74,
      76,
      77,
      78,
      79,
      80,
      81,
      82,
      92,
      95,
      96
    ],
    "elements_symbols": [
      "H",
      "Li",
      "Be",
      "B",
      "C",
      "N",
      "O",
      "F",
      "Na",
      "Mg",
      "Al",
      "P",
      "S",
      "Cl",
      "K",
      "Ca",
      "V",
      "Mn",
      "Fe",
      "Co",
      "Ni",
      "Cu",
      "Zn",
      "Ga",
      "As",
      "Se",
      "Br",
      "Kr",
      "Rb",
      "Sr",
      "Y",
      "Mo",
      "Ru",
      "Cd",
      "In",
      "Te",
      "I",
      "Xe",
      "Cs",
      "Ba",
      "Pr",
      "Sm",
      "Eu",
      "Gd",
      "Tb",
      "Yb",
      "W",
      "Os",
      "Ir",
      "Pt",
      "Au",
      "Hg",
      "Tl",
      "Pb",
      "U",
      "Am",
      "Cm"
    ],
    "n_elements": 57,
    "res_name_vocab_size": 1043,
    "chain_vocab_size": 56,
    "residues_per_complex": {
      "min": 61,
      "mean": 655.8,
      "max": 4735
    },
    "insertion_code_vocab_size": 25,
    "ligand_bond_orders": [
      1.0,
      2.0,
      3.0
    ],
    "ligand_edges_total": 1592129,
    "edge_convention": "one entry per bond (not both directions), as in LBA",
    "affinity_type_counts": {
      "ec50": 436,
      "ic50": 11686,
      "kd": 10169,
      "ki": 9984
    },
    "affinity_sign_counts": {
      "<": 168,
      "<=": 137,
      "=": 31342,
      ">": 88,
      ">=": 192,
      "~": 348
    },
    "affinity_unit_counts": {
      "M": 540,
      "fM": 4,
      "mM": 1476,
      "nM": 17105,
      "pM": 281,
      "uM": 12865,
      "unknown": 4
    },
    "affinity_source_counts": {
      "BindingDB": 8645,
      "BioLiP": 37,
      "MOAD": 23593
    },
    "neglog_aff": {
      "min": -2.96658,
      "max": 14.0,
      "mean": 6.43053,
      "n_nan": 4
    },
    "log_affinity": {
      "min": -14.0,
      "max": 2.96658,
      "mean": -6.43053,
      "n_nan": 4
    },
    "affinity_value": {
      "min": 1e-14,
      "max": 500000000.0,
      "mean": 141926.0,
      "n_nan": 0
    },
    "resolution": {
      "min": 0.66,
      "max": 7.88,
      "mean": 2.05335,
      "n_nan": 461
    },
    "year": {
      "min": 1982.0,
      "max": 2022.0,
      "mean": 2012.38,
      "n_nan": 0
    },
    "mw": {
      "min": 44.037,
      "max": 1820.15,
      "mean": 381.428,
      "n_nan": 0
    },
    "logp": {
      "min": -23.011,
      "max": 13.6536,
      "mean": 1.04652,
      "n_nan": 0
    },
    "tpsa": {
      "min": 0.0,
      "max": 786.07,
      "mean": 112.206,
      "n_nan": 0
    },
    "qed": {
      "min": 0.0117604,
      "max": 0.947347,
      "mean": 0.502505,
      "n_nan": 0
    },
    "additives_composition": {
      "total_atoms": 1024858,
      "distinct_residue_names": 966,
      "note": "classes are indicative, from a curated residue list used ONLY for this summary \u2014 the shipped data classifies nothing beyond entity_type (water / metal_ion / other_hetero). Cofactors are the largest class but a minority, which is why the component is called \"additives\" and not \"cofactors\".",
      "by_class": {
        "cofactor_nucleotide": {
          "atoms": 375002,
          "percent": 36.6
        },
        "cryoprotectant_buffer_detergent": {
          "atoms": 220225,
          "percent": 21.5
        },
        "other_incl_lipid": {
          "atoms": 147312,
          "percent": 14.4
        },
        "ion_salt_small_anion": {
          "atoms": 145998,
          "percent": 14.2
        },
        "sugar": {
          "atoms": 136321,
          "percent": 13.3
        }
      },
      "top20_residues": {
        "NAG": 104832,
        "HEM": 103103,
        "NAP": 76604,
        "SO4": 69000,
        "GOL": 60238,
        "EDO": 56687,
        "FAD": 38961,
        "NAD": 36195,
        "H4B": 29818,
        "NDP": 27909,
        "DMS": 26721,
        "ACT": 14920,
        "PO4": 12905,
        "1PE": 10885,
        "BTB": 10808,
        "PEG": 9888,
        "ZN": 9331,
        "CLR": 9156,
        "ADP": 7886,
        "GTP": 6408
      }
    },
    "water": {
      "total_atoms": 7276591,
      "note": "HOH only, split into its own file so it can be excluded from the download"
    },
    "units": {
      "pos": "angstrom",
      "neglog_aff": "unitless (-log10 of affinity in M; pKd-like)",
      "log_affinity": "unitless (log10 of affinity in M)",
      "affinity_value": "in affinity_unit (fM..M), per-complex",
      "resolution": "angstrom (NaN for 461 NMR structures)",
      "mw": "g/mol",
      "tpsa": "angstrom^2",
      "logp": "unitless",
      "qed": "unitless [0,1]"
    }
  }
}