PC-Compounds ::= {
  {
    id {
      id cid 72061
    },
    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 {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22
      },
      aid2 {
        8,
        50,
        22,
        53,
        23,
        5,
        8,
        9,
        15,
        6,
        11,
        24,
        7,
        14,
        25,
        10,
        12,
        26,
        13,
        19,
        12,
        27,
        28,
        16,
        18,
        20,
        13,
        29,
        30,
        31,
        32,
        33,
        34,
        17,
        35,
        36,
        37,
        38,
        39,
        17,
        22,
        40,
        41,
        21,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        23,
        51,
        52,
        23
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 8,
        bottom 9,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 11,
        bottom 6,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 14,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 10,
        bottom 12,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 13,
        bottom 4,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 7,
        top 18,
        bottom 16,
        below 20,
        parity counterclockwise,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { -52539, 10, -4 },
              { 42518, 10, -4 },
              { 55597, 10, -4 },
              { -28135, 10, -4 },
              { -1966, 10, -3 },
              { -5661, 10, -4 },
              { 1902, 10, -4 },
              { -41732, 10, -4 },
              { -20874, 10, -4 },
              { 16634, 10, -4 },
              { -28882, 10, -4 },
              { -6498, 10, -4 },
              { -43005, 10, -4 },
              { 2332, 10, -4 },
              { -30218, 10, -4 },
              { 23948, 10, -4 },
              { 16307, 10, -4 },
              { 2391, 10, -3 },
              { -42661, 10, -4 },
              { 1685, 10, -3 },
              { 38989, 10, -4 },
              { 36419, 10, -4 },
              { 44458, 10, -4 },
              { -18135, 10, -4 },
              { -6616, 10, -4 },
              { 282, 10, -3 },
              { -20233, 10, -4 },
              { -26445, 10, -4 },
              { -26404, 10, -4 },
              { -28274, 10, -4 },
              { -6833, 10, -4 },
              { -173, 10, -3 },
              { -49805, 10, -4 },
              { -47025, 10, -4 },
              { -2808, 10, -4 },
              { 3044, 10, -4 },
              { -35793, 10, -4 },
              { -35874, 10, -4 },
              { -20834, 10, -4 },
              { 1558, 10, -3 },
              { 21551, 10, -4 },
              { 2167, 10, -3 },
              { 20236, 10, -4 },
              { -3475, 10, -3 },
              { -42334, 10, -4 },
              { -52287, 10, -4 },
              { 1062, 10, -3 },
              { 13274, 10, -4 },
              { 26989, 10, -4 },
              { -60845, 10, -4 },
              { 43437, 10, -4 },
              { 42004, 10, -4 },
              { 51466, 10, -4 }
            },
            y {
              { -8037, 10, -4 },
              { 20273, 10, -4 },
              { -3016, 10, -4 },
              { -4791, 10, -4 },
              { 7677, 10, -4 },
              { 7271, 10, -4 },
              { -5333, 10, -4 },
              { -862, 10, -4 },
              { -17043, 10, -4 },
              { -6402, 10, -4 },
              { 19298, 10, -4 },
              { -18271, 10, -4 },
              { 14258, 10, -4 },
              { 19914, 10, -4 },
              { -6982, 10, -4 },
              { 6992, 10, -4 },
              { 19345, 10, -4 },
              { -17736, 10, -4 },
              { -3223, 10, -4 },
              { -9776, 10, -4 },
              { -17505, 10, -4 },
              { 8045, 10, -4 },
              { -4097, 10, -4 },
              { 8155, 10, -4 },
              { 6784, 10, -4 },
              { -3976, 10, -4 },
              { -16362, 10, -4 },
              { -26222, 10, -4 },
              { 28344, 10, -4 },
              { 21798, 10, -4 },
              { -21138, 10, -4 },
              { -26605, 10, -4 },
              { 16025, 10, -4 },
              { 19892, 10, -4 },
              { 28777, 10, -4 },
              { 21179, 10, -4 },
              { 1198, 10, -4 },
              { -16196, 10, -4 },
              { -7931, 10, -4 },
              { 19382, 10, -4 },
              { 28583, 10, -4 },
              { -16848, 10, -4 },
              { -2758, 10, -3 },
              { 1831, 10, -4 },
              { -13927, 10, -4 },
              { 354, 10, -4 },
              { -2963, 10, -4 },
              { -19948, 10, -4 },
              { -9138, 10, -4 },
              { -4279, 10, -4 },
              { -25173, 10, -4 },
              { -19573, 10, -4 },
              { 18575, 10, -4 }
            },
            z {
              { 784, 10, -4 },
              { -4279, 10, -4 },
              { -10519, 10, -4 },
              { 1423, 10, -4 },
              { -1897, 10, -4 },
              { 4374, 10, -4 },
              { -835, 10, -4 },
              { -5142, 10, -4 },
              { -4368, 10, -4 },
              { 4743, 10, -4 },
              { 1645, 10, -4 },
              { 1016, 10, -4 },
              { -1861, 10, -4 },
              { 1015, 10, -4 },
              { 16697, 10, -4 },
              { 2705, 10, -4 },
              { 7044, 10, -4 },
              { -3033, 10, -4 },
              { -20271, 10, -4 },
              { 19831, 10, -4 },
              { -1349, 10, -4 },
              { -2312, 10, -4 },
              { -5413, 10, -4 },
              { -12788, 10, -4 },
              { 15273, 10, -4 },
              { -11737, 10, -4 },
              { -15292, 10, -4 },
              { -2143, 10, -4 },
              { -4003, 10, -4 },
              { 12297, 10, -4 },
              { 1157, 10, -3 },
              { -4261, 10, -4 },
              { 6556, 10, -4 },
              { -10361, 10, -4 },
              { 4914, 10, -4 },
              { -9866, 10, -4 },
              { 2137, 10, -3 },
              { 18519, 10, -4 },
              { 22215, 10, -4 },
              { 17991, 10, -4 },
              { 4357, 10, -4 },
              { -13757, 10, -4 },
              { 102, 10, -4 },
              { -25871, 10, -4 },
              { -22585, 10, -4 },
              { -24121, 10, -4 },
              { 25707, 10, -4 },
              { 21742, 10, -4 },
              { 23951, 10, -4 },
              { -2604, 10, -4 },
              { -7789, 10, -4 },
              { 8966, 10, -4 },
              { -7696, 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 "0001197D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 793161, 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 { 40689, 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 {
                  "10366900 7 17967249814917154145",
                  "10498660 4 17676478432860061301",
                  "11471102 20 18412543236716132628",
                  "11796584 16 15339120143281311789",
                  "12011746 2 18408601457423573909",
                  "12236239 1 17968096391742179426",
                  "12403259 415 18187639202965432269",
                  "12553582 1 18341886394273768705",
                  "12788726 201 18127410038522693793",
                  "13140716 1 17978502366897128673",
                  "13221675 6 18410291440791219986",
                  "13224815 77 18040994046559048169",
                  "13583140 156 17095243635322876347",
                  "13944108 23 16388156164598095517",
                  "14713325 29 16089562367557650236",
                  "14790565 3 18267593403261767193",
                  "15196674 1 18411418393176189425",
                  "15209294 21 12324236127478948799",
                  "15536298 74 18343860035084192632",
                  "15788980 27 18131070420073307460",
                  "16752209 62 18341039723271049865",
                  "16945 1 18340764965427959377",
                  "17349148 13 17418374705432062215",
                  "18186145 218 17676487215930842835",
                  "18681886 176 18272365374484370562",
                  "19862831 5 18410570686627149856",
                  "200 152 18131913749654890459",
                  "20645477 70 18410855456123559342",
                  "20775438 99 16836519916919324199",
                  "20871999 31 18410856529575031542",
                  "21033648 29 18187352251678702181",
                  "21267235 1 18340778082495659390",
                  "221357 26 18413385432516234981",
                  "221490 88 18338521961744226058",
                  "22393880 68 18336817633075073941",
                  "231179 274 17603577539183793764",
                  "23402539 116 18272087158812727324",
                  "23402655 69 18409732846414626214",
                  "23493267 7 18113339704048361483",
                  "23559900 14 18201147836651400072",
                  "2871803 45 18334573538432834420",
                  "296302 2 15430036547726232035",
                  "3004659 81 18335985290373079790",
                  "3286 77 16486961895430465322",
                  "335352 9 18267867177018516900",
                  "34934 24 18340199786845408168",
                  "350125 39 18340772555458493873",
                  "4028521 119 18186514402142637599",
                  "4214541 1 18411983529183652869",
                  "4280585 95 17408254564604543086",
                  "4340502 62 16660364775120168515",
                  "474 4 17531255006099317028",
                  "4921388 177 16660940949219910907",
                  "4990 188 18202286879326557724",
                  "5104073 3 18410856542549780537",
                  "633830 44 18186519903731992968",
                  "9709674 26 18338794632370347651",
                  "9981440 41 17471293332905809136"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 1014, 10, -2 },
                  { 215, 10, -2 },
                  { 123, 10, -2 },
                  { 105, 10, -2 },
                  { 47, 10, -2 },
                  { 16, 10, -2 },
                  { -21, 10, -2 },
                  { -327, 10, -2 },
                  { 58, 10, -2 },
                  { 7, 10, -2 },
                  { -5, 10, -1 },
                  { -3, 10, -1 },
                  { -7, 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 { 979354, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 25, 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 "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.68",
          "10 0.14",
          "16 -0.28",
          "17 0.14",
          "2 -0.53",
          "21 0.06",
          "22 0.09",
          "23 0.49",
          "3 -0.57",
          "50 0.4",
          "53 0.45",
          "8 0.28"
        }
      },
      {
        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 { 18, 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 {
          "8",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 donor",
          "1 3 acceptor",
          "5 4 5 8 11 13 rings",
          "6 10 16 18 21 22 23 rings",
          "6 4 5 6 7 9 12 rings",
          "6 6 7 10 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 17
    }
  }
}