PC-Compounds ::= {
  {
    id {
      id cid 65277535
    },
    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
      },
      element {
        s,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18
      },
      aid2 {
        5,
        9,
        6,
        9,
        22,
        8,
        29,
        30,
        9,
        14,
        14,
        7,
        8,
        19,
        10,
        11,
        20,
        21,
        15,
        25,
        16,
        26,
        13,
        14,
        23,
        24,
        18,
        27,
        28,
        17,
        31,
        17,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 7,
        bottom 8,
        below 19,
        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
        },
        conformers {
          {
            x {
              { 20342, 10, -4 },
              { -4407, 10, -4 },
              { -21558, 10, -4 },
              { 14079, 10, -4 },
              { 32931, 10, -4 },
              { -14584, 10, -4 },
              { -19065, 10, -4 },
              { -26189, 10, -4 },
              { 8815, 10, -4 },
              { -22963, 10, -4 },
              { -19356, 10, -4 },
              { 36096, 10, -4 },
              { 39408, 10, -4 },
              { 27581, 10, -4 },
              { -27151, 10, -4 },
              { -23544, 10, -4 },
              { -27442, 10, -4 },
              { 27005, 10, -4 },
              { -10108, 10, -4 },
              { -31137, 10, -4 },
              { -33746, 10, -4 },
              { -7454, 10, -4 },
              { 31177, 10, -4 },
              { 45481, 10, -4 },
              { -22799, 10, -4 },
              { -1659, 10, -3 },
              { 44833, 10, -4 },
              { 46085, 10, -4 },
              { -29374, 10, -4 },
              { -1471, 10, -3 },
              { -30191, 10, -4 },
              { -23817, 10, -4 },
              { -30713, 10, -4 },
              { 21197, 10, -4 },
              { 20521, 10, -4 },
              { 29891, 10, -4 }
            },
            y {
              { 18526, 10, -4 },
              { 16654, 10, -4 },
              { 35784, 10, -4 },
              { 4932, 10, -4 },
              { 10174, 10, -4 },
              { 12132, 10, -4 },
              { -1682, 10, -4 },
              { 22346, 10, -4 },
              { 12886, 10, -4 },
              { -10442, 10, -4 },
              { -5842, 10, -4 },
              { -4641, 10, -4 },
              { -18281, 10, -4 },
              { 378, 10, -3 },
              { -23362, 10, -4 },
              { -18761, 10, -4 },
              { -27522, 10, -4 },
              { -26682, 10, -4 },
              { 12056, 10, -4 },
              { 22698, 10, -4 },
              { 19251, 10, -4 },
              { 22541, 10, -4 },
              { -6282, 10, -4 },
              { 605, 10, -4 },
              { -7322, 10, -4 },
              { 775, 10, -4 },
              { -16834, 10, -4 },
              { -23769, 10, -4 },
              { 42296, 10, -4 },
              { 38883, 10, -4 },
              { -30181, 10, -4 },
              { -21989, 10, -4 },
              { -37577, 10, -4 },
              { -2807, 10, -3 },
              { -22113, 10, -4 },
              { -36576, 10, -4 }
            },
            z {
              { -15278, 10, -4 },
              { -4683, 10, -4 },
              { 8359, 10, -4 },
              { 5168, 10, -4 },
              { -8079, 10, -4 },
              { 4748, 10, -4 },
              { 1352, 10, -4 },
              { 4966, 10, -4 },
              { -3883, 10, -4 },
              { 11483, 10, -4 },
              { -11958, 10, -4 },
              { 10898, 10, -4 },
              { 4512, 10, -4 },
              { 2322, 10, -4 },
              { 8305, 10, -4 },
              { -15138, 10, -4 },
              { -5006, 10, -4 },
              { 1913, 10, -4 },
              { 14792, 10, -4 },
              { -482, 10, -3 },
              { 12276, 10, -4 },
              { -12392, 10, -4 },
              { 20565, 10, -4 },
              { 13082, 10, -4 },
              { 21892, 10, -4 },
              { -20118, 10, -4 },
              { -4907, 10, -4 },
              { 11257, 10, -4 },
              { 7762, 10, -4 },
              { 1479, 10, -4 },
              { 16192, 10, -4 },
              { -25504, 10, -4 },
              { -7483, 10, -4 },
              { 11088, 10, -4 },
              { -5626, 10, -4 },
              { -178, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03E40E5F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 261366, 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 { 4083, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10616163 171 18411142437290651830",
                  "11578080 2 17916011546666596089",
                  "12500047 106 18127120884365574816",
                  "12553582 1 18196095666526007051",
                  "12788726 201 18341061791134964945",
                  "128993 33 10303537259588108042",
                  "13583140 156 17345732158729411784",
                  "13911987 19 17322681133170634260",
                  "14178342 30 18337380566085840704",
                  "14251705 54 18262234546701642714",
                  "14787075 74 17697881724213175040",
                  "15003188 3 17051625755762418438",
                  "15099037 8 18335137617862382336",
                  "15375462 189 18050015681394069227",
                  "19141452 34 18193833735327257570",
                  "20197701 30 18051682257934315861",
                  "20291156 8 18337955713319419654",
                  "20361792 2 17912649308801264429",
                  "20442098 301 18413392033828175790",
                  "20645477 70 17897434223588185639",
                  "21524375 3 18053663569218558009",
                  "21731516 1 18127696134793763975",
                  "23500284 5 18337392750623274515",
                  "23559900 14 18340188791613651336",
                  "23598288 3 18341345464918757445",
                  "23598291 2 18115038406769518700",
                  "23728640 28 18269551650581484219",
                  "463206 1 17978495756990666647",
                  "5262128 65 18113615720385532058",
                  "603831 33 18193002727659057404",
                  "6992083 37 18189900824799799492",
                  "7097593 13 18336554828331969104",
                  "81228 2 18339349838593141193",
                  "90316 7 18200604712620217505"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35436, 10, -2 },
                  { 668, 10, -2 },
                  { 372, 10, -2 },
                  { 131, 10, -2 },
                  { 447, 10, -2 },
                  { 54, 10, -2 },
                  { -32, 10, -2 },
                  { -324, 10, -2 },
                  { 72, 10, -2 },
                  { -187, 10, -2 },
                  { 3, 10, -1 },
                  { -25, 10, -2 },
                  { 1, 10, -2 },
                  { -164, 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 { 720126, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 208, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              18,
              34,
              177,
              58,
              13,
              141,
              52,
              149,
              25,
              45,
              172,
              140,
              91,
              174,
              86,
              96,
              85,
              63,
              103,
              119,
              153,
              113,
              139,
              170,
              20,
              147,
              162,
              118,
              128,
              72,
              165,
              95,
              78,
              166,
              134,
              100,
              151,
              73,
              12,
              114,
              82,
              129,
              71,
              101,
              59,
              99,
              83,
              66,
              160,
              60,
              53,
              150,
              124,
              98,
              156,
              44,
              111,
              158,
              75,
              6,
              36,
              76,
              117,
              144,
              159,
              126,
              157,
              65,
              19,
              179,
              22,
              142,
              148,
              143,
              77,
              39,
              54,
              23,
              146,
              168,
              88,
              49,
              50,
              24,
              97,
              131,
              173,
              74,
              67,
              55,
              30,
              138,
              116,
              102,
              9,
              87,
              31,
              154,
              178,
              107,
              137,
              120,
              104,
              110,
              89,
              8,
              46,
              169,
              28,
              123,
              136,
              167,
              38,
              161,
              35,
              84,
              14,
              32,
              90,
              56,
              135,
              152,
              3,
              164,
              40,
              175,
              145,
              61,
              42,
              81,
              64,
              125,
              41,
              17,
              112,
              171,
              48,
              16,
              29,
              33,
              2,
              37,
              62,
              5,
              92,
              7,
              176,
              15,
              93,
              80,
              10,
              11,
              122,
              127,
              132,
              21,
              108,
              115,
              79,
              51,
              133,
              57,
              68,
              26,
              69,
              109,
              47,
              121,
              163,
              130,
              4,
              106,
              155,
              94,
              27,
              105,
              43,
              70
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 0.18",
          "10 -0.15",
          "11 -0.15",
          "12 0.18",
          "14 0.34",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "2 -0.85",
          "22 0.4",
          "25 0.15",
          "26 0.15",
          "29 0.36",
          "3 -0.99",
          "30 0.36",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.57",
          "5 -0.51",
          "6 0.51",
          "7 -0.14",
          "8 0.27",
          "9 0.46"
        }
      },
      {
        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 { 6, 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 {
          "8",
          "1 18 hydrophobe",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "3 2 4 9 cation",
          "3 4 5 14 cation",
          "5 1 4 5 9 14 rings",
          "6 7 10 11 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}