PC-Compounds ::= {
  {
    id {
      id cid 14943668
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10
      },
      aid2 {
        5,
        8,
        11,
        24,
        11,
        5,
        7,
        15,
        6,
        12,
        9,
        10,
        13,
        8,
        11,
        14,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 6,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 11,
        below 14,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
            x {
              { -7926, 10, -4 },
              { 35193, 10, -4 },
              { 24244, 10, -4 },
              { 415, 10, -4 },
              { -11594, 10, -4 },
              { -23601, 10, -4 },
              { 11877, 10, -4 },
              { 967, 10, -3 },
              { -35953, 10, -4 },
              { -2645, 10, -3 },
              { 24125, 10, -4 },
              { -13617, 10, -4 },
              { -21552, 10, -4 },
              { 12807, 10, -4 },
              { 61, 10, -3 },
              { 11769, 10, -4 },
              { 15726, 10, -4 },
              { -37908, 10, -4 },
              { -44831, 10, -4 },
              { -3511, 10, -3 },
              { -28087, 10, -4 },
              { -35436, 10, -4 },
              { -18244, 10, -4 },
              { 43354, 10, -4 }
            },
            y {
              { -19028, 10, -4 },
              { -3085, 10, -4 },
              { 15658, 10, -4 },
              { 6093, 10, -4 },
              { -2072, 10, -4 },
              { 3569, 10, -4 },
              { -2786, 10, -4 },
              { -15578, 10, -4 },
              { -5187, 10, -4 },
              { 17948, 10, -4 },
              { 4467, 10, -4 },
              { -2545, 10, -4 },
              { 3833, 10, -4 },
              { -4773, 10, -4 },
              { 13983, 10, -4 },
              { -14304, 10, -4 },
              { -23859, 10, -4 },
              { -6777, 10, -4 },
              { -39, 10, -3 },
              { -1495, 10, -3 },
              { 1857, 10, -3 },
              { 21782, 10, -4 },
              { 24704, 10, -4 },
              { 1503, 10, -4 }
            },
            z {
              { -122, 10, -3 },
              { 195, 10, -3 },
              { -5009, 10, -4 },
              { 2022, 10, -4 },
              { 4327, 10, -4 },
              { -3136, 10, -4 },
              { 4425, 10, -4 },
              { -3517, 10, -4 },
              { -969, 10, -4 },
              { 1228, 10, -4 },
              { -101, 10, -4 },
              { 15099, 10, -4 },
              { -13932, 10, -4 },
              { 15186, 10, -4 },
              { 8471, 10, -4 },
              { -14191, 10, -4 },
              { 277, 10, -4 },
              { 9694, 10, -4 },
              { -5251, 10, -4 },
              { -5829, 10, -4 },
              { 12042, 10, -4 },
              { -3732, 10, -4 },
              { -139, 10, -3 },
              { -978, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00E405B400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 140576, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35576, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "12162725 195 18334575741529446197",
                  "12897270 3 18413385436742429005",
                  "12932764 1 17203314603447574563",
                  "13380535 76 18411417314944628567",
                  "14325111 11 18411136922278077329",
                  "14390081 3 18411417297890976705",
                  "15775835 57 18262523709632467804",
                  "16945 1 18411701019003740347",
                  "18186145 218 18200320909275165213",
                  "19021347 11 18409726223058597715",
                  "19973954 147 18267024960039210805",
                  "20653085 51 18336838532095688400",
                  "21028194 46 18342175574400709384",
                  "21040471 1 18341608226469563154",
                  "21501502 16 18267019462612966787",
                  "23235685 24 18413101766821210731",
                  "23402539 116 18340756118117102575",
                  "23402655 69 18127113192596261893",
                  "23552423 10 18195526996045360579",
                  "2748010 2 18268153058863872551",
                  "305870 269 18116147766667594707",
                  "3248919 1 18268136587848726721",
                  "5084963 1 18202001018892851587"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2135, 10, -1 },
                  { 527, 10, -2 },
                  { 182, 10, -2 },
                  { 69, 10, -2 },
                  { 1, 10, -1 },
                  { 15, 10, -2 },
                  { 0, 10, 0 },
                  { -138, 10, -2 },
                  { 2, 10, -1 },
                  { -37, 10, -2 },
                  { 17, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { -16, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 407461, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1332, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              10,
              14,
              12,
              3,
              13,
              5,
              9,
              8,
              6,
              4,
              7,
              11,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 -0.46",
          "11 0.66",
          "15 0.36",
          "2 -0.65",
          "24 0.5",
          "3 -0.57",
          "4 -0.9",
          "5 0.5",
          "7 0.33",
          "8 0.23"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 11 anion",
          "3 6 9 10 hydrophobe",
          "5 1 4 5 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}