PC-Compounds ::= {
  {
    id {
      id cid 180591
    },
    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,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        18,
        9,
        11,
        11,
        16,
        20,
        13,
        7,
        8,
        11,
        10,
        13,
        9,
        21,
        22,
        23,
        24,
        12,
        14,
        15,
        17,
        16,
        18,
        25,
        19,
        26,
        27,
        28,
        29,
        30,
        31,
        19,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 33543, 10, -4 },
              { -35075, 10, -4 },
              { -18212, 10, -4 },
              { 5062, 10, -4 },
              { -16817, 10, -4 },
              { -16724, 10, -4 },
              { -5296, 10, -4 },
              { -25497, 10, -4 },
              { -36455, 10, -4 },
              { 7326, 10, -4 },
              { -22633, 10, -4 },
              { 12486, 10, -4 },
              { -6452, 10, -4 },
              { 13367, 10, -4 },
              { 24623, 10, -4 },
              { 6952, 10, -4 },
              { 5734, 10, -4 },
              { 25506, 10, -4 },
              { 31133, 10, -4 },
              { 17432, 10, -4 },
              { -29403, 10, -4 },
              { -20874, 10, -4 },
              { -35216, 10, -4 },
              { -4643, 10, -3 },
              { 8958, 10, -4 },
              { 29111, 10, -4 },
              { 13044, 10, -4 },
              { 12024, 10, -4 },
              { -274, 10, -4 },
              { -587, 10, -4 },
              { 13174, 10, -4 },
              { 40582, 10, -4 },
              { 23721, 10, -4 },
              { 22663, 10, -4 },
              { 15315, 10, -4 }
            },
            y {
              { -22496, 10, -4 },
              { -15077, 10, -4 },
              { -119, 10, -2 },
              { 37495, 10, -4 },
              { 22882, 10, -4 },
              { -48, 10, -2 },
              { 2465, 10, -4 },
              { -331, 10, -3 },
              { -13042, 10, -4 },
              { -4478, 10, -4 },
              { -10672, 10, -4 },
              { -5762, 10, -4 },
              { 16409, 10, -4 },
              { -9393, 10, -4 },
              { -12477, 10, -4 },
              { 23717, 10, -4 },
              { -327, 10, -4 },
              { -16108, 10, -4 },
              { -17649, 10, -4 },
              { 44523, 10, -4 },
              { 6902, 10, -4 },
              { -589, 10, -3 },
              { -22747, 10, -4 },
              { -9152, 10, -4 },
              { -8087, 10, -4 },
              { -1377, 10, -3 },
              { 19432, 10, -4 },
              { 22569, 10, -4 },
              { 8577, 10, -4 },
              { -8025, 10, -4 },
              { 2713, 10, -4 },
              { -22862, 10, -4 },
              { 40614, 10, -4 },
              { 4377, 10, -3 },
              { 55058, 10, -4 }
            },
            z {
              { -21127, 10, -4 },
              { -5663, 10, -4 },
              { -20861, 10, -4 },
              { -4624, 10, -4 },
              { -3058, 10, -4 },
              { 1305, 10, -4 },
              { 745, 10, -4 },
              { 1234, 10, -3 },
              { 8571, 10, -4 },
              { 2479, 10, -4 },
              { -9533, 10, -4 },
              { 15085, 10, -4 },
              { -1541, 10, -4 },
              { -8786, 10, -4 },
              { 16555, 10, -4 },
              { -2045, 10, -4 },
              { 27257, 10, -4 },
              { -7316, 10, -4 },
              { 5355, 10, -4 },
              { -5139, 10, -4 },
              { 12738, 10, -4 },
              { 21871, 10, -4 },
              { 13493, 10, -4 },
              { 10809, 10, -4 },
              { -18622, 10, -4 },
              { 26368, 10, -4 },
              { -1007, 10, -3 },
              { 7587, 10, -4 },
              { 25236, 10, -4 },
              { 31782, 10, -4 },
              { 34714, 10, -4 },
              { 6652, 10, -4 },
              { -13196, 10, -4 },
              { 4442, 10, -4 },
              { -7152, 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 "0002C16F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 769372, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 25382, 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 {
                  "11578080 2 17917705760613705192",
                  "12553582 1 18336274457135778779",
                  "12617007 42 17980720997153121509",
                  "12707595 3 18260544541553094555",
                  "12714826 92 17914340074069781822",
                  "12788726 201 17827376387681515210",
                  "13538477 17 17607808300897615346",
                  "13681431 1 18338505443305462097",
                  "14022347 108 18192703441494985961",
                  "14817 1 15255762065217792000",
                  "14863182 85 17053554732770120255",
                  "15664445 248 18410862035813204574",
                  "16945 1 18117825823301372168",
                  "1813 80 18342465819817085722",
                  "20361792 2 18410284813878669903",
                  "20600515 1 18339061710500572889",
                  "21524375 3 17253704396446192213",
                  "23419403 2 17042815644146433801",
                  "23557571 272 18268986493288990882",
                  "2748010 2 18268973337334891988",
                  "298252 57 17037835642561860800",
                  "5845 1 7921069375086307525",
                  "6138700 20 18191590951030494828",
                  "6442390 28 17189542970954463025",
                  "7364860 26 18266744777657817193",
                  "81228 2 18123732180780578881"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38002, 10, -2 },
                  { 51, 10, -1 },
                  { 393, 10, -2 },
                  { 199, 10, -2 },
                  { 5, 10, -1 },
                  { 762, 10, -2 },
                  { -63, 10, -2 },
                  { -499, 10, -2 },
                  { 92, 10, -2 },
                  { -103, 10, -2 },
                  { 16, 10, -1 },
                  { -9, 10, -1 },
                  { -103, 10, -2 },
                  { 24, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 78987, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2198, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              8,
              28,
              36,
              30,
              19,
              17,
              40,
              29,
              26,
              13,
              24,
              15,
              6,
              39,
              18,
              35,
              34,
              14,
              31,
              38,
              37,
              3,
              12,
              10,
              23,
              4,
              21,
              16,
              7,
              27,
              33,
              32,
              11,
              20,
              22,
              25,
              5,
              2,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.18",
          "10 0.12",
          "11 0.78",
          "12 -0.14",
          "13 0.57",
          "14 -0.15",
          "15 -0.15",
          "16 0.34",
          "17 0.14",
          "18 0.18",
          "19 -0.15",
          "2 -0.43",
          "20 0.28",
          "25 0.15",
          "26 0.15",
          "3 -0.57",
          "32 0.15",
          "4 -0.56",
          "5 -0.57",
          "6 -0.36",
          "7 -0.18",
          "8 0.3",
          "9 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 58, 10, -1 }
      },
      {
        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 {
          "5",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "5 2 6 8 9 11 rings",
          "6 10 12 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}