PC-Compounds ::= {
  {
    id {
      id cid 5320945
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        9,
        10,
        12,
        30,
        16,
        23,
        14,
        31,
        13,
        20,
        24,
        22,
        35,
        9,
        13,
        14,
        15,
        11,
        12,
        18,
        19,
        13,
        17,
        16,
        25,
        17,
        26,
        20,
        27,
        21,
        28,
        22,
        22,
        29,
        32,
        33,
        34,
        36,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 4576, 10, -4 },
              { -9097, 10, -4 },
              { 4845, 10, -3 },
              { 42805, 10, -4 },
              { 18289, 10, -4 },
              { -46869, 10, -4 },
              { -5792, 10, -3 },
              { 23322, 10, -4 },
              { 18, 10, -1 },
              { -4055, 10, -4 },
              { -18169, 10, -4 },
              { -219, 10, -4 },
              { 14205, 10, -4 },
              { 37098, 10, -4 },
              { 26436, 10, -4 },
              { 40198, 10, -4 },
              { 45516, 10, -4 },
              { -25985, 10, -4 },
              { -23721, 10, -4 },
              { -39341, 10, -4 },
              { -37077, 10, -4 },
              { -44888, 10, -4 },
              { 42359, 10, -4 },
              { -53912, 10, -4 },
              { 21724, 10, -4 },
              { 56251, 10, -4 },
              { -21728, 10, -4 },
              { -17757, 10, -4 },
              { -41339, 10, -4 },
              { -18152, 10, -4 },
              { 36043, 10, -4 },
              { 37411, 10, -4 },
              { 50385, 10, -4 },
              { 35628, 10, -4 },
              { -61717, 10, -4 },
              { -59724, 10, -4 },
              { -46877, 10, -4 },
              { -60782, 10, -4 }
            },
            y {
              { -6785, 10, -4 },
              { 27444, 10, -4 },
              { -2445, 10, -3 },
              { 22694, 10, -4 },
              { 31527, 10, -4 },
              { -8086, 10, -4 },
              { -1122, 10, -3 },
              { 8487, 10, -4 },
              { -4364, 10, -4 },
              { 4034, 10, -4 },
              { 38, 10, -4 },
              { 16912, 10, -4 },
              { 2001, 10, -3 },
              { 10349, 10, -4 },
              { -15459, 10, -4 },
              { -13642, 10, -4 },
              { -763, 10, -4 },
              { -2173, 10, -4 },
              { -1541, 10, -4 },
              { -5956, 10, -4 },
              { -5325, 10, -4 },
              { -7532, 10, -4 },
              { -37324, 10, -4 },
              { 3124, 10, -4 },
              { -25213, 10, -4 },
              { 598, 10, -4 },
              { -977, 10, -4 },
              { 141, 10, -4 },
              { -6535, 10, -4 },
              { 24083, 10, -4 },
              { 29613, 10, -4 },
              { -3883, 10, -3 },
              { -44742, 10, -4 },
              { -39143, 10, -4 },
              { -12713, 10, -4 },
              { -25, 10, -3 },
              { 10827, 10, -4 },
              { 7278, 10, -4 }
            },
            z {
              { -1908, 10, -4 },
              { -241, 10, -3 },
              { 2097, 10, -4 },
              { 2367, 10, -4 },
              { 205, 10, -4 },
              { 17049, 10, -4 },
              { -8263, 10, -4 },
              { 202, 10, -4 },
              { -553, 10, -4 },
              { -2658, 10, -4 },
              { -4092, 10, -4 },
              { -1961, 10, -4 },
              { -462, 10, -4 },
              { 1589, 10, -4 },
              { 85, 10, -4 },
              { 1471, 10, -4 },
              { 222, 10, -3 },
              { 7252, 10, -4 },
              { -16793, 10, -4 },
              { 5895, 10, -4 },
              { -18151, 10, -4 },
              { -6806, 10, -4 },
              { 1274, 10, -4 },
              { 22351, 10, -4 },
              { -549, 10, -4 },
              { 33, 10, -2 },
              { 17192, 10, -4 },
              { -25728, 10, -4 },
              { -28073, 10, -4 },
              { -3361, 10, -4 },
              { 177, 10, -3 },
              { -8382, 10, -4 },
              { 1936, 10, -4 },
              { 9722, 10, -4 },
              { 566, 10, -4 },
              { 30976, 10, -4 },
              { 25668, 10, -4 },
              { 14909, 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 "005130F100000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 92244, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50776, 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 18267016160115821806",
                  "10622 236 17772159103041311983",
                  "10912923 1 17846217786781927763",
                  "11370993 144 18261402160991492587",
                  "11796584 16 17312816082901604411",
                  "12107183 9 18055362344737245753",
                  "12236239 1 17774723164467416517",
                  "12422481 6 17773886285399392655",
                  "12553582 1 18412544293288845086",
                  "12596602 18 17132114671350195458",
                  "12623949 98 17245581093351218643",
                  "12670546 56 17703507791836052681",
                  "13140716 1 17980193412034404160",
                  "13533116 47 18271801358841197499",
                  "13540713 4 18194381335347728860",
                  "13544653 18 18335420145010946838",
                  "13782708 43 17676493891101773483",
                  "13911852 28 18267019466628963318",
                  "13955234 65 18340200890910544520",
                  "14251732 14 14852186034643449547",
                  "14386348 63 17749384901677782175",
                  "14739800 52 16485833899727334664",
                  "14790565 3 17760094303905048788",
                  "14863182 85 18408889560088801254",
                  "15042514 8 17979075977286425760",
                  "15475509 84 17915751885586169504",
                  "15537594 2 18342460352714024150",
                  "16994733 274 15840981317523078272",
                  "17492 89 18195520399271421854",
                  "17844677 252 18410011018218809461",
                  "1813 80 18271816687368182084",
                  "19078846 21 17275107249311111553",
                  "193927 3 18261395477780156690",
                  "200 152 18271517685036195917",
                  "20511986 3 17846207887061704257",
                  "20645477 70 18334845134884537662",
                  "20739085 24 18340220621447190740",
                  "21033648 29 17896020179031755101",
                  "21065198 48 18060140963952499123",
                  "21065201 7 16443334356429905975",
                  "21267235 1 18412545401659367814",
                  "21279426 13 18189323581448184749",
                  "212916 134 15554452873000191719",
                  "221490 88 18336262337148973852",
                  "22182313 1 18190438546521577716",
                  "23175994 123 18113899368889949277",
                  "23557571 272 17095788984669429501",
                  "23559900 14 17385442128577247926",
                  "239999 70 17676485081901789552",
                  "312423 11 18337680707016890668",
                  "314194 84 18410855468913697450",
                  "3421961 26 18411133628549890290",
                  "345986 75 17989204811471385312",
                  "34797466 226 16660650673612831967",
                  "46194498 28 17458623457942696708",
                  "5104073 3 18268140951936400960",
                  "573450 72 17132114662923543863",
                  "5758199 1 18129940221717117752",
                  "7064713 232 16988839458291448063",
                  "7288768 16 15905961457896653496",
                  "7970288 3 18339073787780934262"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45282, 10, -2 },
                  { 121, 10, -1 },
                  { 289, 10, -2 },
                  { 129, 10, -2 },
                  { 609, 10, -2 },
                  { 2, 10, -2 },
                  { 2, 10, -1 },
                  { 646, 10, -2 },
                  { 266, 10, -2 },
                  { -506, 10, -2 },
                  { 7, 10, -2 },
                  { 285, 10, -2 },
                  { 18, 10, -2 },
                  { -45, 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 { 1000995, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2427, 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 {
              3,
              5,
              8,
              1,
              2,
              7,
              6,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.16",
          "10 0.05",
          "11 0.03",
          "12 0.09",
          "13 0.47",
          "14 0.08",
          "15 -0.15",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 0.08",
          "21 -0.15",
          "22 0.08",
          "23 0.28",
          "24 0.28",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.45",
          "31 0.45",
          "35 0.45",
          "4 -0.53",
          "5 -0.57",
          "6 -0.36",
          "7 -0.53",
          "8 0.09",
          "9 0.08"
        }
      },
      {
        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 { 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 {
          "10",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "6 1 8 9 10 12 13 rings",
          "6 11 18 19 20 21 22 rings",
          "6 8 9 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 64
    }
  }
}