PC-Compounds ::= {
  {
    id {
      id cid 65277078
    },
    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
      },
      element {
        s,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18
      },
      aid2 {
        4,
        9,
        5,
        9,
        22,
        9,
        13,
        13,
        6,
        7,
        19,
        8,
        20,
        21,
        10,
        11,
        23,
        24,
        25,
        15,
        26,
        16,
        27,
        13,
        14,
        28,
        29,
        18,
        30,
        31,
        17,
        32,
        17,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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 5,
        above 2,
        top 6,
        bottom 7,
        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,
          37
        },
        conformers {
          {
            x {
              { 19986, 10, -4 },
              { -4769, 10, -4 },
              { 13912, 10, -4 },
              { 32678, 10, -4 },
              { -14869, 10, -4 },
              { -26867, 10, -4 },
              { -18919, 10, -4 },
              { -22871, 10, -4 },
              { 8543, 10, -4 },
              { -2264, 10, -3 },
              { -18923, 10, -4 },
              { 36042, 10, -4 },
              { 27419, 10, -4 },
              { 39489, 10, -4 },
              { -26365, 10, -4 },
              { -22648, 10, -4 },
              { -2637, 10, -3 },
              { 27172, 10, -4 },
              { -10537, 10, -4 },
              { -34343, 10, -4 },
              { -31792, 10, -4 },
              { -7847, 10, -4 },
              { -17728, 10, -4 },
              { -31792, 10, -4 },
              { -16314, 10, -4 },
              { -22692, 10, -4 },
              { -16288, 10, -4 },
              { 45373, 10, -4 },
              { 3116, 10, -3 },
              { 44879, 10, -4 },
              { 46239, 10, -4 },
              { -29267, 10, -4 },
              { -22698, 10, -4 },
              { -29281, 10, -4 },
              { 21398, 10, -4 },
              { 20623, 10, -4 },
              { 30158, 10, -4 }
            },
            y {
              { 18839, 10, -4 },
              { 1672, 10, -3 },
              { 5192, 10, -4 },
              { 10628, 10, -4 },
              { 12165, 10, -4 },
              { 21786, 10, -4 },
              { -2025, 10, -4 },
              { 36095, 10, -4 },
              { 13082, 10, -4 },
              { -10871, 10, -4 },
              { -6241, 10, -4 },
              { -4138, 10, -4 },
              { 4184, 10, -4 },
              { -17746, 10, -4 },
              { -23934, 10, -4 },
              { -19303, 10, -4 },
              { -28149, 10, -4 },
              { -26284, 10, -4 },
              { 12237, 10, -4 },
              { 18356, 10, -4 },
              { 21758, 10, -4 },
              { 22488, 10, -4 },
              { 36535, 10, -4 },
              { 42409, 10, -4 },
              { 40413, 10, -4 },
              { -7701, 10, -4 },
              { 438, 10, -4 },
              { 1211, 10, -4 },
              { -5826, 10, -4 },
              { -16248, 10, -4 },
              { -23156, 10, -4 },
              { -3082, 10, -3 },
              { -22576, 10, -4 },
              { -38316, 10, -4 },
              { -27729, 10, -4 },
              { -2179, 10, -3 },
              { -36148, 10, -4 }
            },
            z {
              { -1523, 10, -3 },
              { -4585, 10, -4 },
              { 5237, 10, -4 },
              { -8052, 10, -4 },
              { 4771, 10, -4 },
              { 4766, 10, -4 },
              { 1326, 10, -4 },
              { 8168, 10, -4 },
              { -3809, 10, -4 },
              { 11449, 10, -4 },
              { -11969, 10, -4 },
              { 10928, 10, -4 },
              { 2364, 10, -4 },
              { 4544, 10, -4 },
              { 8276, 10, -4 },
              { -15142, 10, -4 },
              { -502, 10, -3 },
              { 1977, 10, -4 },
              { 1487, 10, -3 },
              { 12026, 10, -4 },
              { -5045, 10, -4 },
              { -12372, 10, -4 },
              { 17821, 10, -4 },
              { 8808, 10, -4 },
              { 548, 10, -4 },
              { 21843, 10, -4 },
              { -20121, 10, -4 },
              { 1309, 10, -3 },
              { 20606, 10, -4 },
              { -4887, 10, -4 },
              { 11279, 10, -4 },
              { 16157, 10, -4 },
              { -25498, 10, -4 },
              { -7492, 10, -4 },
              { 11164, 10, -4 },
              { -5552, 10, -4 },
              { -1716, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03E40C9600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 258511, 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 { 35752, 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 {
                  "10616163 171 18410860966619438478",
                  "11578080 2 17702370944173767273",
                  "12500047 106 18199459961964879752",
                  "12553582 1 18195814200139224499",
                  "12788726 201 18341060695934128665",
                  "128993 33 10231480769367324690",
                  "13583140 156 17345732163024411568",
                  "13911987 19 17250622443916045828",
                  "14178342 30 18337662045357518664",
                  "14251705 54 18262234555307401570",
                  "15003188 3 17123401879144963782",
                  "15099037 8 18335137622162637384",
                  "15375462 189 18049734210712338867",
                  "15906896 17 18411987936242215121",
                  "19141452 34 18193833735348363066",
                  "20197701 30 18051963732900464001",
                  "20291156 8 18337955721909354246",
                  "20361792 2 17840591719053009557",
                  "20442098 301 18413110563146412930",
                  "20645477 70 17897714603337699287",
                  "21524375 3 18053663573518793561",
                  "21731228 192 18053953844409003233",
                  "21731516 1 18127414668406994415",
                  "23419403 2 16173885945420886857",
                  "23500284 5 18337392759207934355",
                  "23559900 14 18268412672563009560",
                  "23598288 3 18341063994226484061",
                  "23598291 2 18115038406759001676",
                  "23728640 28 18269551654865895515",
                  "463206 1 17978495761248710687",
                  "5262128 65 18113615728980747922",
                  "532947 4 17261312497366662807",
                  "603831 33 18193002731943501180",
                  "6138700 20 17187851917607099503",
                  "6992083 37 18261676948134898060",
                  "7097593 13 18336272262417773512",
                  "81228 2 18339067268394495313",
                  "90316 7 18200323241943716409"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35934, 10, -2 },
                  { 66, 10, -1 },
                  { 391, 10, -2 },
                  { 132, 10, -2 },
                  { 52, 10, -1 },
                  { 52, 10, -2 },
                  { -33, 10, -2 },
                  { -252, 10, -2 },
                  { 98, 10, -2 },
                  { -266, 10, -2 },
                  { 23, 10, -2 },
                  { -17, 10, -2 },
                  { -2, 10, -2 },
                  { -166, 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 { 727446, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2122, 10, -1 }
              }
            }
          }
        },
        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,
              54,
              70,
              153,
              165,
              61,
              89,
              140,
              76,
              138,
              125,
              116,
              55,
              62,
              103,
              162,
              94,
              93,
              139,
              119,
              120,
              58,
              64,
              154,
              144,
              145,
              13,
              28,
              40,
              81,
              85,
              47,
              136,
              57,
              131,
              161,
              65,
              128,
              44,
              60,
              104,
              7,
              117,
              149,
              11,
              146,
              26,
              9,
              129,
              80,
              91,
              105,
              113,
              155,
              160,
              37,
              159,
              122,
              20,
              3,
              142,
              126,
              164,
              108,
              118,
              56,
              95,
              53,
              110,
              18,
              42,
              115,
              29,
              74,
              112,
              134,
              96,
              132,
              147,
              14,
              92,
              16,
              45,
              4,
              79,
              130,
              88,
              48,
              84,
              99,
              101,
              25,
              157,
              77,
              121,
              49,
              52,
              152,
              63,
              114,
              151,
              69,
              150,
              27,
              38,
              73,
              21,
              107,
              50,
              124,
              32,
              97,
              72,
              87,
              106,
              143,
              135,
              100,
              102,
              41,
              141,
              75,
              78,
              68,
              6,
              90,
              35,
              46,
              158,
              163,
              111,
              133,
              67,
              83,
              98,
              39,
              12,
              23,
              8,
              127,
              156,
              109,
              123,
              5,
              82,
              17,
              19,
              36,
              43,
              148,
              22,
              33,
              15,
              137,
              10,
              30,
              59,
              86,
              71,
              31,
              2,
              34,
              66,
              51,
              24
            }
          }
        }
      }
    },
    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 0.18",
          "10 -0.15",
          "11 -0.15",
          "12 0.18",
          "13 0.34",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "2 -0.85",
          "22 0.4",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.51",
          "5 0.51",
          "7 -0.14",
          "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 {
          "7",
          "1 18 hydrophobe",
          "1 2 donor",
          "1 8 hydrophobe",
          "3 2 3 9 cation",
          "3 3 4 13 cation",
          "5 1 3 4 9 13 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
    }
  }
}