PC-Compounds ::= {
  {
    id {
      id cid 12776998
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17
      },
      aid2 {
        2,
        3,
        4,
        10,
        31,
        6,
        7,
        12,
        10,
        11,
        8,
        13,
        9,
        15,
        11,
        17,
        14,
        18,
        16,
        19,
        20,
        21,
        22,
        16,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 28242, 10, -4 },
              { 27748, 10, -4 },
              { 40948, 10, -4 },
              { 24237, 10, -4 },
              { -7687, 10, -4 },
              { 1894, 10, -4 },
              { -21351, 10, -4 },
              { -25508, 10, -4 },
              { -16084, 10, -4 },
              { 15558, 10, -4 },
              { -2469, 10, -4 },
              { -3324, 10, -4 },
              { -31826, 10, -4 },
              { 19715, 10, -4 },
              { -40095, 10, -4 },
              { 10292, 10, -4 },
              { -20289, 10, -4 },
              { 4359, 10, -4 },
              { -10275, 10, -4 },
              { -42182, 10, -4 },
              { -30617, 10, -4 },
              { -30869, 10, -4 },
              { 30197, 10, -4 },
              { -44862, 10, -4 },
              { -42322, 10, -4 },
              { -45003, 10, -4 },
              { 13532, 10, -4 },
              { -25848, 10, -4 },
              { -1166, 10, -3 },
              { -26352, 10, -4 },
              { 29561, 10, -4 }
            },
            y {
              { 7989, 10, -4 },
              { 14935, 10, -4 },
              { 104, 10, -3 },
              { 17867, 10, -4 },
              { -11341, 10, -4 },
              { -929, 10, -4 },
              { -8098, 10, -4 },
              { 5219, 10, -4 },
              { 15458, 10, -4 },
              { -4173, 10, -4 },
              { 1242, 10, -3 },
              { -2469, 10, -3 },
              { -18838, 10, -4 },
              { -17491, 10, -4 },
              { 8567, 10, -4 },
              { -2773, 10, -3 },
              { 29796, 10, -4 },
              { 20816, 10, -4 },
              { -3304, 10, -3 },
              { -15425, 10, -4 },
              { -25452, 10, -4 },
              { -24739, 10, -4 },
              { -20316, 10, -4 },
              { 4404, 10, -4 },
              { 19256, 10, -4 },
              { 4681, 10, -4 },
              { -38098, 10, -4 },
              { 32275, 10, -4 },
              { 36544, 10, -4 },
              { 3203, 10, -3 },
              { 89, 10, -2 }
            },
            z {
              { -747, 10, -4 },
              { 14013, 10, -4 },
              { -182, 10, -3 },
              { -10597, 10, -4 },
              { -2, 10, -4 },
              { -255, 10, -4 },
              { 165, 10, -4 },
              { 84, 10, -4 },
              { -165, 10, -4 },
              { -424, 10, -4 },
              { -334, 10, -4 },
              { 75, 10, -4 },
              { 431, 10, -4 },
              { -343, 10, -4 },
              { 261, 10, -4 },
              { -94, 10, -4 },
              { -248, 10, -4 },
              { -6, 10, -4 },
              { 291, 10, -4 },
              { 69, 10, -4 },
              { -8226, 10, -4 },
              { 9616, 10, -4 },
              { -435, 10, -4 },
              { 9207, 10, -4 },
              { 484, 10, -4 },
              { -8731, 10, -4 },
              { -18, 10, -4 },
              { 8854, 10, -4 },
              { -596, 10, -4 },
              { -909, 10, -3 },
              { 21597, 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 "00C2F62600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 529145, 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 { 30529, 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 {
                  "10411042 1 17473827707012679526",
                  "10498660 4 18408888472539201565",
                  "10608611 8 18194118521465407285",
                  "10967382 1 18338237059531221613",
                  "11132069 177 18410569621607317737",
                  "11680986 33 18338240336396505411",
                  "12403259 226 18342735269095948594",
                  "13140716 1 18266465480477692601",
                  "13380535 21 18340213998660147043",
                  "13380535 76 18408886217670749882",
                  "13897977 150 18411134710654724007",
                  "14178342 30 18336538314045559720",
                  "14223421 5 18337957775098738099",
                  "14614273 12 18260823766029882101",
                  "14648413 74 18049164371478491547",
                  "14790565 3 17976844282573719433",
                  "15196674 1 18410294743869022782",
                  "15442244 35 18049722914705984650",
                  "15536298 74 18270681952782494670",
                  "15775835 57 18343024371623366435",
                  "16945 1 18194121815758252735",
                  "17804303 29 18412826902405680682",
                  "193761 8 18266179422564960071",
                  "19591789 44 18194407916362058627",
                  "20510252 161 18270684293381467664",
                  "20511035 2 17983842407078739967",
                  "21501502 16 18267300928709592443",
                  "21524375 3 18342176656917422070",
                  "2334 1 18410576236036405431",
                  "23366157 5 17969511398783013934",
                  "23402539 116 18270392922805258382",
                  "23419403 2 15744349435870337771",
                  "23463225 33 18334292067682376346",
                  "23493267 7 17894915169413044354",
                  "23558518 356 18117566132720572633",
                  "23559900 14 18272938263266707236",
                  "238 59 16527753519502973029",
                  "2748010 2 18410581699219053255",
                  "335352 9 17762056540769199503",
                  "34934 24 18411694396834050463",
                  "350125 39 18265902366887875568",
                  "43471831 8 18335415777056178162",
                  "53812653 166 18342455937139204552",
                  "58051976 378 18411980234764161701",
                  "589210 1 18265896852313430239",
                  "7364860 26 18198342849408215142",
                  "7832392 63 17403455174483111889",
                  "81228 2 17764860690736659738",
                  "9709674 26 18268150864299445967"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 33609, 10, -2 },
                  { 57, 10, -1 },
                  { 31, 10, -1 },
                  { 74, 10, -2 },
                  { 24, 10, -2 },
                  { 4, 10, -1 },
                  { -7, 10, -2 },
                  { -173, 10, -2 },
                  { -7, 10, -2 },
                  { -46, 10, -2 },
                  { 2, 10, -2 },
                  { 33, 10, -2 },
                  { -23, 10, -2 },
                  { 8, 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 { 718266, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1892, 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 "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 1.49",
          "10 -0.01",
          "11 -0.15",
          "12 -0.15",
          "13 0.14",
          "14 -0.15",
          "15 0.14",
          "16 -0.15",
          "17 0.14",
          "18 0.15",
          "19 0.15",
          "2 -0.68",
          "23 0.15",
          "27 0.15",
          "3 -0.65",
          "31 0.5",
          "4 -0.65",
          "7 -0.14",
          "8 -0.14",
          "9 -0.14"
        }
      },
      {
        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 { 1, 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "4 1 2 3 4 anion",
          "6 5 6 10 12 14 16 rings",
          "6 5 6 7 8 9 11 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}