PC-Compounds ::= {
  {
    id {
      id cid 9577221
    },
    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,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33
      },
      aid2 {
        8,
        23,
        17,
        29,
        28,
        5,
        68,
        33,
        7,
        8,
        10,
        15,
        9,
        11,
        34,
        12,
        17,
        14,
        16,
        35,
        13,
        36,
        37,
        12,
        38,
        39,
        40,
        41,
        14,
        20,
        42,
        18,
        43,
        44,
        45,
        19,
        46,
        47,
        48,
        49,
        21,
        22,
        21,
        50,
        51,
        26,
        27,
        24,
        25,
        52,
        53,
        54,
        55,
        56,
        28,
        57,
        28,
        58,
        59,
        30,
        60,
        31,
        61,
        62,
        63,
        64,
        32,
        65,
        32,
        66,
        33,
        67
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 10,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 11,
        bottom 9,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 12,
        bottom 6,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 14,
        bottom 16,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 14,
        bottom 20,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 5,
        ltop -1,
        lbottom 4,
        right 33,
        rtop 67,
        rbottom 32,
        parity opposite,
        type planar
      }
    },
    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,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { 33505, 10, -4 },
              { 35742, 10, -4 },
              { -1158, 10, -3 },
              { -68594, 10, -4 },
              { -58052, 10, -4 },
              { 18924, 10, -4 },
              { 21652, 10, -4 },
              { 3346, 10, -3 },
              { 8881, 10, -4 },
              { 11821, 10, -4 },
              { 31186, 10, -4 },
              { 39814, 10, -4 },
              { -1027, 10, -4 },
              { 554, 10, -4 },
              { 10265, 10, -4 },
              { 12417, 10, -4 },
              { 41953, 10, -4 },
              { -5149, 10, -4 },
              { 435, 10, -4 },
              { -13847, 10, -4 },
              { -3825, 10, -4 },
              { -14015, 10, -4 },
              { 46704, 10, -4 },
              { -6145, 10, -4 },
              { -9997, 10, -4 },
              { -16584, 10, -4 },
              { -22697, 10, -4 },
              { -9647, 10, -4 },
              { 43029, 10, -4 },
              { -28272, 10, -4 },
              { -34386, 10, -4 },
              { -37173, 10, -4 },
              { -49351, 10, -4 },
              { 27348, 10, -4 },
              { 2669, 10, -4 },
              { 18414, 10, -4 },
              { 10095, 10, -4 },
              { 37379, 10, -4 },
              { 25717, 10, -4 },
              { 50145, 10, -4 },
              { 39967, 10, -4 },
              { -2096, 10, -4 },
              { 15296, 10, -4 },
              { 8001, 10, -4 },
              { 718, 10, -4 },
              { 1566, 10, -3 },
              { 20825, 10, -4 },
              { 42554, 10, -4 },
              { 52305, 10, -4 },
              { 3122, 10, -4 },
              { -7876, 10, -4 },
              { -24375, 10, -4 },
              { -14073, 10, -4 },
              { 45864, 10, -4 },
              { 53475, 10, -4 },
              { 5115, 10, -3 },
              { -5196, 10, -4 },
              { -108, 10, -4 },
              { -17318, 10, -4 },
              { -9947, 10, -4 },
              { -20977, 10, -4 },
              { 43667, 10, -4 },
              { 37701, 10, -4 },
              { 53053, 10, -4 },
              { -30333, 10, -4 },
              { -41128, 10, -4 },
              { -51066, 10, -4 },
              { -74291, 10, -4 }
            },
            y {
              { -31567, 10, -4 },
              { -15932, 10, -4 },
              { 63734, 10, -4 },
              { -37222, 10, -4 },
              { -28102, 10, -4 },
              { -1165, 10, -3 },
              { 1838, 10, -4 },
              { -17344, 10, -4 },
              { 9546, 10, -4 },
              { -8575, 10, -4 },
              { -1873, 10, -4 },
              { -13261, 10, -4 },
              { 194, 10, -4 },
              { 12139, 10, -4 },
              { -21411, 10, -4 },
              { 22386, 10, -4 },
              { -1208, 10, -3 },
              { 24266, 10, -4 },
              { 31703, 10, -4 },
              { -7968, 10, -4 },
              { 35349, 10, -4 },
              { 27732, 10, -4 },
              { -36751, 10, -4 },
              { 48165, 10, -4 },
              { 41017, 10, -4 },
              { -18537, 10, -4 },
              { -477, 10, -3 },
              { 51943, 10, -4 },
              { -11416, 10, -4 },
              { -25973, 10, -4 },
              { -12205, 10, -4 },
              { -22806, 10, -4 },
              { -30568, 10, -4 },
              { 8302, 10, -4 },
              { 3508, 10, -4 },
              { -2384, 10, -4 },
              { -17815, 10, -4 },
              { 662, 10, -3 },
              { -5323, 10, -4 },
              { -9783, 10, -4 },
              { -21477, 10, -4 },
              { 438, 10, -3 },
              { -24608, 10, -4 },
              { -30471, 10, -4 },
              { -17121, 10, -4 },
              { 19843, 10, -4 },
              { 27575, 10, -4 },
              { -1138, 10, -4 },
              { -15648, 10, -4 },
              { 40588, 10, -4 },
              { 26817, 10, -4 },
              { 28405, 10, -4 },
              { 20148, 10, -4 },
              { -47199, 10, -4 },
              { -31864, 10, -4 },
              { -37021, 10, -4 },
              { 56219, 10, -4 },
              { 40369, 10, -4 },
              { 43754, 10, -4 },
              { -21032, 10, -4 },
              { 3303, 10, -4 },
              { -492, 10, -4 },
              { -14644, 10, -4 },
              { -15799, 10, -4 },
              { -34171, 10, -4 },
              { -953, 10, -3 },
              { -38868, 10, -4 },
              { -34409, 10, -4 }
            },
            z {
              { -1712, 10, -4 },
              { 20961, 10, -4 },
              { 11349, 10, -4 },
              { -7049, 10, -4 },
              { -8018, 10, -4 },
              { -3789, 10, -4 },
              { -10717, 10, -4 },
              { -2773, 10, -4 },
              { -14238, 10, -4 },
              { 9495, 10, -4 },
              { -22051, 10, -4 },
              { -16327, 10, -4 },
              { 8145, 10, -4 },
              { -1502, 10, -4 },
              { -12213, 10, -4 },
              { -21965, 10, -4 },
              { 8866, 10, -4 },
              { 808, 10, -4 },
              { -22692, 10, -4 },
              { 6339, 10, -4 },
              { -874, 10, -3 },
              { 12608, 10, -4 },
              { -2308, 10, -4 },
              { -544, 10, -3 },
              { 18886, 10, -4 },
              { 14972, 10, -4 },
              { -3916, 10, -4 },
              { 8475, 10, -4 },
              { 32333, 10, -4 },
              { 13337, 10, -4 },
              { -5551, 10, -4 },
              { 3076, 10, -4 },
              { 1355, 10, -4 },
              { -386, 10, -3 },
              { -20967, 10, -4 },
              { 15695, 10, -4 },
              { 15098, 10, -4 },
              { -25121, 10, -4 },
              { -30902, 10, -4 },
              { -15143, 10, -4 },
              { -23592, 10, -4 },
              { 18242, 10, -4 },
              { -21397, 10, -4 },
              { -647, 10, -3 },
              { -15278, 10, -4 },
              { -32128, 10, -4 },
              { -17163, 10, -4 },
              { 853, 10, -3 },
              { 8705, 10, -4 },
              { -2853, 10, -3 },
              { -27934, 10, -4 },
              { 9001, 10, -4 },
              { 20454, 10, -4 },
              { -5489, 10, -4 },
              { -9348, 10, -4 },
              { 7691, 10, -4 },
              { -12643, 10, -4 },
              { 2356, 10, -3 },
              { 26561, 10, -4 },
              { 23194, 10, -4 },
              { -10946, 10, -4 },
              { 32377, 10, -4 },
              { 41316, 10, -4 },
              { 32441, 10, -4 },
              { 2017, 10, -3 },
              { -13644, 10, -4 },
              { 8455, 10, -4 },
              { -14406, 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 "0092230500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1229235, 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 { 50853, 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 {
                  "10165383 225 17257382838772902632",
                  "10169797 241 17539978694347689123",
                  "10554248 39 9221027282310031619",
                  "11115154 58 18338808892141753247",
                  "11578080 2 18056197965427434850",
                  "11607047 191 16908057519130140305",
                  "11720765 8 18340481279281576021",
                  "12156800 1 15796737952113970372",
                  "12160290 23 17971478394529295433",
                  "12293681 160 17615166542365589468",
                  "12422481 6 16453494681584916616",
                  "12522641 24 18048334511838320939",
                  "12549972 3 17556274195790137466",
                  "12788726 201 18192452804219975913",
                  "13540713 5 17898313627538968342",
                  "13692114 37 17764854815479471919",
                  "13757389 114 17689469016876974804",
                  "13911987 19 17684118003269972484",
                  "13955234 65 17907306799187836011",
                  "14068700 675 18408324376172553014",
                  "14150023 79 17689713486383521469",
                  "14468879 13 16911390877755126704",
                  "14705955 166 18121750917120682514",
                  "14955137 171 18051134993037403208",
                  "15200665 1 17974289811528406465",
                  "17980427 26 17551227802379862157",
                  "18681886 176 17984440773622888318",
                  "20028762 73 17543650633908841477",
                  "20600515 1 18117249546106798089",
                  "20775438 99 17762581352494889967",
                  "21120745 212 18267609968844879788",
                  "21344244 78 18129092493577093179",
                  "22033318 11 17766328354999255987",
                  "23559900 14 18121500421659232955",
                  "238 59 17619368927245952671",
                  "244849 19 17628048137429672434",
                  "24893989 43 15163864526733964056",
                  "24941158 1 17980175798441608727",
                  "255183 313 17613728011651730360",
                  "27425 322 17265221317302732680",
                  "3380486 145 17842520124703421726",
                  "3380486 77 16732978713710909242",
                  "376196 1 16902166369939548413",
                  "4017518 198 17185041565881223343",
                  "4058900 60 17331135295805001361",
                  "4066623 53 17896579847956820823",
                  "44280117 145 18196384624396850406",
                  "44317340 157 18049158067670041255",
                  "495365 180 17690281938548803717",
                  "508180 173 18187911869412215271",
                  "5265222 85 17036441483509995126",
                  "59755656 520 17476073523830751068",
                  "6004065 56 18051697934100449926",
                  "6086070 43 18409725201985171791",
                  "613672 6 18335139825376242538",
                  "81228 2 18190184494477950504",
                  "9658208 31 17766279773938010096"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 65067, 10, -2 },
                  { 876, 10, -2 },
                  { 752, 10, -2 },
                  { 225, 10, -2 },
                  { 99, 10, -2 },
                  { 933, 10, -2 },
                  { -66, 10, -2 },
                  { -1555, 10, -2 },
                  { -2, 10, -1 },
                  { 1077, 10, -2 },
                  { -96, 10, -2 },
                  { -214, 10, -2 },
                  { 88, 10, -2 },
                  { -2, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1409727, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3545, 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 "2010.05.05"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    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 -0.56",
          "13 0.28",
          "14 -0.28",
          "17 0.28",
          "18 -0.14",
          "19 0.14",
          "2 -0.56",
          "20 -0.14",
          "21 -0.14",
          "22 0.14",
          "23 0.28",
          "24 -0.14",
          "25 0.06",
          "26 -0.15",
          "27 -0.15",
          "28 0.49",
          "29 0.28",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.09",
          "33 0.3",
          "4 -0.34",
          "5 -0.51",
          "57 0.15",
          "60 0.15",
          "61 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.06",
          "68 0.4",
          "8 0.28",
          "9 0.14"
        }
      },
      {
        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 { 68, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "5 6 7 8 11 12 rings",
          "6 18 21 22 24 25 28 rings",
          "6 20 26 27 30 31 32 rings",
          "6 6 7 9 10 13 14 rings",
          "6 9 14 16 18 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}