PC-Compounds ::= {
  {
    id {
      id cid 45934034
    },
    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
      },
      element {
        o,
        o,
        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
      },
      isotope {
        {
          aid 29,
          value 2
        },
        {
          aid 30,
          value 2
        },
        {
          aid 31,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11
      },
      aid2 {
        12,
        32,
        12,
        4,
        5,
        13,
        14,
        6,
        15,
        16,
        7,
        17,
        18,
        8,
        19,
        20,
        9,
        21,
        22,
        10,
        23,
        24,
        11,
        25,
        26,
        12,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { -5776, 10, -3 },
              { -48041, 10, -4 },
              { 17308, 10, -4 },
              { 3942, 10, -4 },
              { 29856, 10, -4 },
              { -8611, 10, -4 },
              { 42883, 10, -4 },
              { -21646, 10, -4 },
              { 55066, 10, -4 },
              { -34029, 10, -4 },
              { 68053, 10, -4 },
              { -47021, 10, -4 },
              { 17602, 10, -4 },
              { 17623, 10, -4 },
              { 3497, 10, -4 },
              { 3774, 10, -4 },
              { 2945, 10, -3 },
              { 29782, 10, -4 },
              { -8306, 10, -4 },
              { -8483, 10, -4 },
              { 43026, 10, -4 },
              { 43329, 10, -4 },
              { -22032, 10, -4 },
              { -21744, 10, -4 },
              { 54863, 10, -4 },
              { 54762, 10, -4 },
              { -34107, 10, -4 },
              { -33732, 10, -4 },
              { 68815, 10, -4 },
              { 7663, 10, -3 },
              { 68721, 10, -4 },
              { -66226, 10, -4 }
            },
            y {
              { 7175, 10, -4 },
              { -13328, 10, -4 },
              { 4378, 10, -4 },
              { -3082, 10, -4 },
              { -4367, 10, -4 },
              { 5698, 10, -4 },
              { 3657, 10, -4 },
              { -236, 10, -3 },
              { -5556, 10, -4 },
              { 66, 10, -2 },
              { 2331, 10, -4 },
              { -1148, 10, -4 },
              { 11674, 10, -4 },
              { 1018, 10, -3 },
              { -1012, 10, -3 },
              { -9171, 10, -4 },
              { -10336, 10, -4 },
              { -11451, 10, -4 },
              { 12165, 10, -4 },
              { 12302, 10, -4 },
              { 10671, 10, -4 },
              { 9628, 10, -4 },
              { -8566, 10, -4 },
              { -9265, 10, -4 },
              { -12693, 10, -4 },
              { -11378, 10, -4 },
              { 13306, 10, -4 },
              { 12641, 10, -4 },
              { 8005, 10, -4 },
              { -4445, 10, -4 },
              { 9361, 10, -4 },
              { 222, 10, -3 }
            },
            z {
              { -524, 10, -4 },
              { 215, 10, -4 },
              { 702, 10, -4 },
              { 36, 10, -4 },
              { -98, 10, -4 },
              { 28, 10, -3 },
              { 127, 10, -4 },
              { 403, 10, -4 },
              { -628, 10, -4 },
              { -211, 10, -4 },
              { -9, 10, -3 },
              { -212, 10, -4 },
              { -7491, 10, -4 },
              { 1001, 10, -3 },
              { 8444, 10, -4 },
              { -9092, 10, -4 },
              { -9294, 10, -4 },
              { 8277, 10, -4 },
              { 9134, 10, -4 },
              { -8477, 10, -4 },
              { -8302, 10, -4 },
              { 9314, 10, -4 },
              { 9442, 10, -4 },
              { -8123, 10, -4 },
              { 7691, 10, -4 },
              { -991, 10, -3 },
              { 8455, 10, -4 },
              { -9349, 10, -4 },
              { 924, 10, -3 },
              { -654, 10, -4 },
              { -8455, 10, -4 },
              { -425, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.05.05"
                },
                value sval "02BCE5D200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -659, 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 { 20356, 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 {
                  "11287383 113 18341895220853587664",
                  "12091667 2 17530684303582148553",
                  "12815109 37 18410575080637169452",
                  "13533116 47 16878213183454472920",
                  "14123238 8 17675924291958169806",
                  "1420 363 17989210352010851454",
                  "14251718 22 18407760343818294346",
                  "14251732 16 18340767156357113400",
                  "17834072 33 18409731798252812380",
                  "17834076 25 10375869675803458460",
                  "187816 3 16008750203634449321",
                  "20645477 70 18200597982654780974",
                  "20767249 213 12973609937016738622",
                  "23402539 116 18334853926830025869",
                  "23521765 1 18341895186050737540",
                  "42788 4 18410575089374849060",
                  "4463277 17 18411981364736510920",
                  "57483677 66 18410571777860462610",
                  "8209 1 18410855456165588388"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 23522, 10, -2 },
                  { 1685, 10, -2 },
                  { 9, 10, -1 },
                  { 6, 10, -1 },
                  { 677, 10, -2 },
                  { 1, 10, -1 },
                  { 0, 10, 0 },
                  { 4, 10, -1 },
                  { 3, 10, -1 },
                  { -57, 10, -2 },
                  { 0, 10, 0 },
                  { 9, 10, -2 },
                  { -1, 10, -2 },
                  { 5, 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 { 423462, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1514, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.05.05"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              154,
              15,
              160,
              74,
              131,
              56,
              178,
              148,
              146,
              8,
              78,
              11,
              3,
              102,
              130,
              158,
              51,
              34,
              107,
              4,
              159,
              145,
              91,
              77,
              33,
              72,
              167,
              35,
              39,
              173,
              6,
              84,
              2,
              144,
              46,
              31,
              65,
              24,
              151,
              26,
              27,
              172,
              121,
              108,
              156,
              48,
              10,
              116,
              124,
              152,
              20,
              169,
              135,
              82,
              47,
              63,
              129,
              69,
              53,
              123,
              36,
              174,
              87,
              12,
              67,
              81,
              101,
              13,
              29,
              60,
              171,
              43,
              128,
              25,
              139,
              50,
              165,
              30,
              71,
              9,
              162,
              28,
              118,
              5,
              41,
              58,
              88,
              140,
              45,
              163,
              133,
              54,
              175,
              32,
              76,
              66,
              122,
              18,
              149,
              166,
              23,
              117,
              83,
              155,
              40,
              61,
              99,
              85,
              109,
              161,
              137,
              94,
              7,
              150,
              164,
              157,
              104,
              136,
              142,
              64,
              19,
              103,
              176,
              38,
              42,
              97,
              153,
              110,
              120,
              112,
              17,
              44,
              170,
              134,
              119,
              105,
              127,
              80,
              143,
              22,
              73,
              106,
              89,
              168,
              21,
              14,
              96,
              93,
              95,
              113,
              90,
              92,
              147,
              86,
              125,
              37,
              49,
              16,
              79,
              114,
              57,
              132,
              141,
              111,
              177,
              55,
              98,
              68,
              126,
              138,
              70,
              75,
              59,
              115,
              52,
              62,
              100
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 -0.65",
          "10 0.06",
          "12 0.66",
          "2 -0.57",
          "32 0.5"
        }
      },
      {
        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 { 8, 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 {
          "4",
          "1 1 acceptor",
          "1 11 hydrophobe",
          "1 2 acceptor",
          "3 1 2 12 anion"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 3,
      covalent-unit 1,
      tautomers 1
    }
  }
}