PC-Compounds ::= {
  {
    id {
      id cid 6487242
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        26,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        24,
        25,
        14,
        27,
        30,
        26,
        14,
        15,
        16,
        23,
        25,
        25,
        26,
        50,
        9,
        10,
        14,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        13,
        38,
        39,
        40,
        41,
        17,
        42,
        43,
        18,
        19,
        18,
        44,
        45,
        20,
        22,
        46,
        21,
        47,
        22,
        23,
        48,
        24,
        49,
        27,
        28,
        29,
        51,
        30,
        52,
        53
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { 39322, 10, -4 },
              { -4082, 10, -3 },
              { 76971, 10, -4 },
              { 45369, 10, -4 },
              { -3734, 10, -3 },
              { 2733, 10, -3 },
              { 5142, 10, -3 },
              { -5978, 10, -3 },
              { -67597, 10, -4 },
              { -63382, 10, -4 },
              { -82641, 10, -4 },
              { -78435, 10, -4 },
              { -86176, 10, -4 },
              { -45047, 10, -4 },
              { -42441, 10, -4 },
              { -23317, 10, -4 },
              { -30435, 10, -4 },
              { -19014, 10, -4 },
              { -14201, 10, -4 },
              { -5589, 10, -4 },
              { 3641, 10, -4 },
              { -64, 10, -3 },
              { 17625, 10, -4 },
              { 22173, 10, -4 },
              { 39155, 10, -4 },
              { 54066, 10, -4 },
              { 68348, 10, -4 },
              { 7416, 10, -3 },
              { 88042, 10, -4 },
              { 89231, 10, -4 },
              { -6278, 10, -3 },
              { -65394, 10, -4 },
              { -64533, 10, -4 },
              { -5991, 10, -3 },
              { -58262, 10, -4 },
              { -86182, 10, -4 },
              { -87856, 10, -4 },
              { -80703, 10, -4 },
              { -81731, 10, -4 },
              { -96939, 10, -4 },
              { -83939, 10, -4 },
              { -47837, 10, -4 },
              { -49353, 10, -4 },
              { -31266, 10, -4 },
              { -29442, 10, -4 },
              { -17154, 10, -4 },
              { -2659, 10, -4 },
              { 648, 10, -3 },
              { 16682, 10, -4 },
              { 59365, 10, -4 },
              { 69384, 10, -4 },
              { 96166, 10, -4 },
              { 97643, 10, -4 }
            },
            y {
              { 27873, 10, -4 },
              { -17652, 10, -4 },
              { -2439, 10, -4 },
              { -17473, 10, -4 },
              { 3987, 10, -4 },
              { 5176, 10, -4 },
              { 4871, 10, -4 },
              { -5368, 10, -4 },
              { -13436, 10, -4 },
              { -9615, 10, -4 },
              { -12781, 10, -4 },
              { -8967, 10, -4 },
              { -17049, 10, -4 },
              { -7037, 10, -4 },
              { 16721, 10, -4 },
              { 496, 10, -3 },
              { 25962, 10, -4 },
              { 17493, 10, -4 },
              { -4404, 10, -4 },
              { 20964, 10, -4 },
              { 11606, 10, -4 },
              { -986, 10, -4 },
              { 14875, 10, -4 },
              { 27765, 10, -4 },
              { 10881, 10, -4 },
              { -8862, 10, -4 },
              { -12497, 10, -4 },
              { -24482, 10, -4 },
              { -21817, 10, -4 },
              { -8269, 10, -4 },
              { 5052, 10, -4 },
              { -9728, 10, -4 },
              { -23978, 10, -4 },
              { -19883, 10, -4 },
              { -3414, 10, -4 },
              { -2543, 10, -4 },
              { -19208, 10, -4 },
              { -12736, 10, -4 },
              { 1491, 10, -4 },
              { -15821, 10, -4 },
              { -27713, 10, -4 },
              { 14903, 10, -4 },
              { 21246, 10, -4 },
              { 35095, 10, -4 },
              { 28567, 10, -4 },
              { -14217, 10, -4 },
              { 30753, 10, -4 },
              { -8335, 10, -4 },
              { 36957, 10, -4 },
              { 11163, 10, -4 },
              { -3405, 10, -3 },
              { -28886, 10, -4 },
              { -1595, 10, -4 }
            },
            z {
              { 3781, 10, -4 },
              { 8419, 10, -4 },
              { -188, 10, -4 },
              { -2754, 10, -4 },
              { 401, 10, -4 },
              { 733, 10, -4 },
              { 353, 10, -4 },
              { 1573, 10, -4 },
              { 11963, 10, -4 },
              { -12682, 10, -4 },
              { 9461, 10, -4 },
              { -15125, 10, -4 },
              { -4754, 10, -4 },
              { 3833, 10, -4 },
              { -5104, 10, -4 },
              { 1571, 10, -4 },
              { -7405, 10, -4 },
              { -2831, 10, -4 },
              { 6218, 10, -4 },
              { -2698, 10, -4 },
              { 1962, 10, -4 },
              { 6385, 10, -4 },
              { 2232, 10, -4 },
              { 3993, 10, -4 },
              { 1383, 10, -4 },
              { -1645, 10, -4 },
              { -1881, 10, -4 },
              { -3549, 10, -4 },
              { -2849, 10, -4 },
              { -794, 10, -4 },
              { 301, 10, -3 },
              { 22051, 10, -4 },
              { 11793, 10, -4 },
              { -1446, 10, -3 },
              { -20108, 10, -4 },
              { 11186, 10, -4 },
              { 16643, 10, -4 },
              { -25162, 10, -4 },
              { -14817, 10, -4 },
              { -6405, 10, -4 },
              { -6025, 10, -4 },
              { -14436, 10, -4 },
              { 2091, 10, -4 },
              { -1434, 10, -4 },
              { -17988, 10, -4 },
              { 9722, 10, -4 },
              { -6368, 10, -4 },
              { 10085, 10, -4 },
              { 5491, 10, -4 },
              { 1206, 10, -4 },
              { -5086, 10, -4 },
              { -3732, 10, -4 },
              { 389, 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 "0062FCCA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 646101, 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 { 4576, 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 {
                  "10 15 11887958748277621807",
                  "10411042 1 18411419509599434160",
                  "10670039 82 17023180492277210837",
                  "11273773 42 12252177455747237903",
                  "11386260 185 17023189366112311084",
                  "11408170 108 18059861654025161983",
                  "11409948 8 18271234007632624752",
                  "12516196 113 18271805680348469648",
                  "12522641 24 17417807401194518088",
                  "12592606 108 18342455962872565575",
                  "12645989 146 18412262869761986853",
                  "12741549 16 17275103929903175497",
                  "13248334 5 18051692436706945832",
                  "13530399 1 11959428134594203578",
                  "13533116 47 18200875179168831640",
                  "13673619 4 18411982459626390152",
                  "13685833 64 18412827976200375736",
                  "13782708 43 18343299301592371753",
                  "13811026 1 18408600374981331088",
                  "13911987 19 13406794423963149217",
                  "14931854 50 17676203542247589634",
                  "150020 25 17967529091023830135",
                  "15064986 266 18261116279389515385",
                  "15183329 4 17821727200718889168",
                  "15198563 99 17603853487234584189",
                  "15351339 4 17968371235374172050",
                  "15461852 350 11963684330243690033",
                  "15690457 1 18059853973884768334",
                  "1818759 1 18411704287400220418",
                  "18603816 31 17418084469355590903",
                  "18643901 69 18186240615463536901",
                  "19301679 30 17059508327053365764",
                  "20105231 36 17968384528809590715",
                  "2026 5 18341613660068131078",
                  "21033650 10 16660922171618358413",
                  "21049683 271 18410578397328816532",
                  "21130935 74 18198062693624462883",
                  "21150785 3 15719112461241652130",
                  "21267235 1 18408324388714303521",
                  "21307412 95 17968100854266103963",
                  "21682296 61 18412548703961749505",
                  "21792961 116 17530685416622289323",
                  "23522609 53 18053980399844446713",
                  "23559900 14 18261956374364878712",
                  "23569917 315 18265619961096609547",
                  "23569943 247 18342738507897747323",
                  "23576562 1 14346376656724844399",
                  "255183 451 18335422378932764716",
                  "2851757 41 18410582781445953286",
                  "3004659 81 18113901534044193512",
                  "3383291 50 18410291415365068018",
                  "3991529 128 15213291986883853135",
                  "439807 62 18335425673119224694",
                  "445580 126 8646772179968182294",
                  "4461854 278 17775568646044829246",
                  "504579 68 16732984232194848740",
                  "5104073 3 11024113161365644412",
                  "54039377 194 18343304752037492734",
                  "5470011 282 17676775344466062174",
                  "5718773 13 18412825781071147886",
                  "59755656 215 18040147431733906027",
                  "6081469 158 18040432196112025846",
                  "636775 8 18187654604185554986",
                  "6691757 9 15195272115130658821",
                  "9953998 17 12103840164046951045",
                  "9962374 69 18271516602498806414",
                  "999808 66 18410015424665363838"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58868, 10, -2 },
                  { 2925, 10, -2 },
                  { 293, 10, -2 },
                  { 94, 10, -2 },
                  { 1328, 10, -2 },
                  { 121, 10, -2 },
                  { -7, 10, -2 },
                  { -274, 10, -1 },
                  { -333, 10, -2 },
                  { 259, 10, -2 },
                  { -13, 10, -2 },
                  { -175, 10, -2 },
                  { -2, 10, -1 },
                  { 135, 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 { 1283387, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3231, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              39,
              34,
              46,
              17,
              60,
              59,
              11,
              49,
              33,
              55,
              12,
              18,
              30,
              61,
              8,
              45,
              35,
              53,
              25,
              58,
              40,
              3,
              38,
              26,
              48,
              44,
              37,
              14,
              24,
              31,
              41,
              19,
              13,
              32,
              50,
              23,
              29,
              28,
              43,
              47,
              57,
              2,
              62,
              52,
              54,
              51,
              56,
              21,
              42,
              6,
              10,
              27,
              7,
              20,
              22,
              36,
              4,
              9,
              5,
              15,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.08",
          "14 0.57",
          "15 0.3",
          "16 0.12",
          "17 0.14",
          "18 -0.14",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.05",
          "22 -0.15",
          "23 0.17",
          "24 -0.11",
          "25 0.44",
          "26 0.71",
          "27 0.05",
          "28 -0.15",
          "29 -0.15",
          "3 -0.28",
          "30 -0.01",
          "4 -0.57",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.48",
          "50 0.37",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.57",
          "7 -0.49",
          "8 0.06"
        }
      },
      {
        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 { 78, 10, -1 }
      },
      {
        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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "5 1 6 23 24 25 rings",
          "5 3 27 28 29 30 rings",
          "5 5 15 16 17 18 rings",
          "6 16 18 19 20 21 22 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 3
    }
  }
}