PC-Compounds ::= {
  {
    id {
      id cid 12523
    },
    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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20
      },
      aid2 {
        3,
        6,
        12,
        21,
        4,
        7,
        13,
        22,
        5,
        23,
        24,
        5,
        25,
        26,
        27,
        28,
        8,
        29,
        30,
        10,
        31,
        32,
        9,
        33,
        34,
        11,
        35,
        36,
        14,
        37,
        38,
        16,
        17,
        39,
        40,
        41,
        42,
        45,
        46,
        47,
        15,
        43,
        44,
        18,
        19,
        48,
        20,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 3,
        top 6,
        bottom 12,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 2,
        above 4,
        top 7,
        bottom 13,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 16,
        bottom 17,
        below 39,
        parity any,
        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,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { -19064, 10, -4 },
              { 23281, 10, -4 },
              { -3685, 10, -4 },
              { 17155, 10, -4 },
              { 183, 10, -3 },
              { -26175, 10, -4 },
              { 38672, 10, -4 },
              { -41423, 10, -4 },
              { -47778, 10, -4 },
              { 46028, 10, -4 },
              { -63145, 10, -4 },
              { -23287, 10, -4 },
              { 1893, 10, -3 },
              { 61123, 10, -4 },
              { 69486, 10, -4 },
              { -68436, 10, -4 },
              { -6855, 10, -3 },
              { 65337, 10, -4 },
              { 84507, 10, -4 },
              { -64805, 10, -4 },
              { -21834, 10, -4 },
              { 19579, 10, -4 },
              { 907, 10, -4 },
              { -579, 10, -4 },
              { 20264, 10, -4 },
              { 21233, 10, -4 },
              { -2133, 10, -4 },
              { -1564, 10, -4 },
              { -23634, 10, -4 },
              { -22617, 10, -4 },
              { 42485, 10, -4 },
              { 41164, 10, -4 },
              { -45702, 10, -4 },
              { -43695, 10, -4 },
              { -43494, 10, -4 },
              { -45044, 10, -4 },
              { 42195, 10, -4 },
              { 44218, 10, -4 },
              { -67071, 10, -4 },
              { -17673, 10, -4 },
              { -33895, 10, -4 },
              { -21494, 10, -4 },
              { 64837, 10, -4 },
              { 62873, 10, -4 },
              { 24207, 10, -4 },
              { 8218, 10, -4 },
              { 20922, 10, -4 },
              { 67623, 10, -4 },
              { -65136, 10, -4 },
              { -7939, 10, -3 },
              { -64312, 10, -4 },
              { -66044, 10, -4 },
              { -79455, 10, -4 },
              { 55099, 10, -4 },
              { 71829, 10, -4 },
              { 6599, 10, -3 },
              { 87627, 10, -4 },
              { 90241, 10, -4 },
              { 87185, 10, -4 },
              { -53965, 10, -4 },
              { -68993, 10, -4 },
              { -68836, 10, -4 }
            },
            y {
              { 1799, 10, -3 },
              { -11548, 10, -4 },
              { 17011, 10, -4 },
              { 2213, 10, -4 },
              { 2978, 10, -4 },
              { 8398, 10, -4 },
              { -10679, 10, -4 },
              { 808, 10, -3 },
              { -2146, 10, -4 },
              { -6705, 10, -4 },
              { -2817, 10, -4 },
              { 32564, 10, -4 },
              { -22359, 10, -4 },
              { -5556, 10, -4 },
              { -1062, 10, -4 },
              { -5477, 10, -4 },
              { -13136, 10, -4 },
              { 12716, 10, -4 },
              { -1411, 10, -4 },
              { -19054, 10, -4 },
              { 15184, 10, -4 },
              { -14541, 10, -4 },
              { 24022, 10, -4 },
              { 20196, 10, -4 },
              { 5339, 10, -4 },
              { 9637, 10, -4 },
              { -4021, 10, -4 },
              { -416, 10, -4 },
              { 11114, 10, -4 },
              { -1834, 10, -4 },
              { -20394, 10, -4 },
              { -3491, 10, -4 },
              { 17944, 10, -4 },
              { 5581, 10, -4 },
              { -12055, 10, -4 },
              { 411, 10, -4 },
              { 2905, 10, -4 },
              { -1409, 10, -3 },
              { 6983, 10, -4 },
              { 39282, 10, -4 },
              { 3403, 10, -3 },
              { 3569, 10, -3 },
              { -15312, 10, -4 },
              { 1455, 10, -4 },
              { -3176, 10, -3 },
              { -24426, 10, -4 },
              { -19379, 10, -4 },
              { -8242, 10, -4 },
              { 2418, 10, -4 },
              { -4737, 10, -4 },
              { -23081, 10, -4 },
              { -10218, 10, -4 },
              { -13875, 10, -4 },
              { 12658, 10, -4 },
              { 159, 10, -2 },
              { 20258, 10, -4 },
              { -11418, 10, -4 },
              { 1201, 10, -4 },
              { 5645, 10, -4 },
              { -20375, 10, -4 },
              { -27258, 10, -4 },
              { -19917, 10, -4 }
            },
            z {
              { -7048, 10, -4 },
              { -11277, 10, -4 },
              { -5845, 10, -4 },
              { -7964, 10, -4 },
              { -857, 10, -3 },
              { 2732, 10, -4 },
              { -1241, 10, -3 },
              { 1109, 10, -4 },
              { 10596, 10, -4 },
              { 452, 10, -4 },
              { 9544, 10, -4 },
              { -4843, 10, -4 },
              { -1353, 10, -4 },
              { -2036, 10, -4 },
              { 101, 10, -2 },
              { -4691, 10, -4 },
              { 19507, 10, -4 },
              { 15262, 10, -4 },
              { 7283, 10, -4 },
              { -10547, 10, -4 },
              { -17294, 10, -4 },
              { -21176, 10, -4 },
              { -12931, 10, -4 },
              { 4189, 10, -4 },
              { 2078, 10, -4 },
              { -14944, 10, -4 },
              { -1167, 10, -4 },
              { -18429, 10, -4 },
              { 13054, 10, -4 },
              { 1173, 10, -4 },
              { -15817, 10, -4 },
              { -20326, 10, -4 },
              { 3179, 10, -4 },
              { -9304, 10, -4 },
              { 8639, 10, -4 },
              { 20916, 10, -4 },
              { 3974, 10, -4 },
              { 8335, 10, -4 },
              { 12583, 10, -4 },
              { -11428, 10, -4 },
              { -7077, 10, -4 },
              { 55, 10, -2 },
              { -5435, 10, -4 },
              { -10302, 10, -4 },
              { -3279, 10, -4 },
              { -2243, 10, -4 },
              { 899, 10, -3 },
              { 18199, 10, -4 },
              { -11525, 10, -4 },
              { -4488, 10, -4 },
              { 17789, 10, -4 },
              { 29765, 10, -4 },
              { 18847, 10, -4 },
              { 19117, 10, -4 },
              { 23491, 10, -4 },
              { 7348, 10, -4 },
              { 4115, 10, -4 },
              { 1624, 10, -3 },
              { -654, 10, -4 },
              { -11165, 10, -4 },
              { -4652, 10, -4 },
              { -20692, 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 "000030EB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 199576, 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 { 25376, 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 {
                  "10 15 18411134749879206936",
                  "106641 1 17275103946897849087",
                  "10669705 162 11530760367197472360",
                  "11211813 128 18341897381528541158",
                  "11724838 91 18413105078953009812",
                  "12596602 18 17274831211963554979",
                  "12670543 26 11458425734593490652",
                  "12730499 353 17989209197371836390",
                  "12838862 33 18335410262998333663",
                  "13177829 20 17418093234697558055",
                  "13914758 101 13984657036163671935",
                  "13964095 4 10231751193756770380",
                  "14251732 16 18131631179493193758",
                  "14251752 14 15068336817939959143",
                  "14251757 52 14692579809873915496",
                  "14461889 52 18409729526325889002",
                  "14647877 103 14261083047559715499",
                  "14849402 71 17203322377317808552",
                  "15183329 4 8646775486692216540",
                  "15188451 53 17312821563786165248",
                  "15475509 8 9655580733850509074",
                  "15690457 1 16515683347599642554",
                  "15728490 51 17988920110895458167",
                  "1768 4 17632005434602238640",
                  "17834072 8 8430311338371128020",
                  "190975 80 18272086119267137194",
                  "20621476 91 18040434365387339236",
                  "21307412 95 10881685651103989400",
                  "21585482 111 9942991948798523227",
                  "22079108 93 18343016680180997294",
                  "2215653 11 11314312746031630420",
                  "22224240 67 18272367581691697046",
                  "3014063 24 15502650474085536864",
                  "38570 142 9295293833244915325",
                  "5104073 3 18195529186478474048",
                  "54076057 127 16917354706518911926",
                  "5911458 16 14907903799281575722",
                  "59682541 35 18411135866391369136",
                  "59682541 52 11746928806898723432",
                  "5969126 39 18187641389014375469",
                  "9689198 14 14836408038320909490",
                  "9953998 17 17704357671780656971"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41159, 10, -2 },
                  { 246, 10, -1 },
                  { 231, 10, -2 },
                  { 144, 10, -2 },
                  { 1209, 10, -2 },
                  { 123, 10, -2 },
                  { 4, 10, -1 },
                  { -825, 10, -2 },
                  { 1089, 10, -2 },
                  { -214, 10, -2 },
                  { -53, 10, -2 },
                  { -53, 10, -2 },
                  { -27, 10, -2 },
                  { 155, 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 { 748662, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2651, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              29,
              18,
              27,
              8,
              5,
              22,
              35,
              31,
              25,
              36,
              11,
              28,
              15,
              19,
              39,
              40,
              16,
              2,
              13,
              24,
              10,
              34,
              33,
              9,
              38,
              23,
              6,
              4,
              37,
              20,
              17,
              26,
              7,
              3,
              12,
              14,
              21,
              32,
              30
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "0"
        }
      },
      {
        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 { 13, 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 {
          "5",
          "1 12 hydrophobe",
          "1 13 hydrophobe",
          "1 17 hydrophobe",
          "1 20 hydrophobe",
          "3 15 18 19 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}