PC-Compounds ::= {
  {
    id {
      id cid 10689564
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        9,
        13,
        27,
        4,
        6,
        10,
        5,
        9,
        7,
        8,
        7,
        11,
        28,
        16,
        29,
        30,
        12,
        15,
        31,
        13,
        32,
        14,
        17,
        15,
        18,
        19,
        33,
        34,
        35,
        36,
        20,
        37,
        22,
        23,
        21,
        38,
        21,
        39,
        40,
        24,
        41,
        25,
        42,
        26,
        43,
        26,
        44,
        45,
        46,
        47,
        48
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 10513, 10, -4 },
              { -59613, 10, -4 },
              { -20454, 10, -4 },
              { -8077, 10, -4 },
              { -9889, 10, -4 },
              { -30188, 10, -4 },
              { -2383, 10, -3 },
              { 695, 10, -4 },
              { 4405, 10, -4 },
              { -2347, 10, -3 },
              { -43824, 10, -4 },
              { 11135, 10, -4 },
              { -4677, 10, -3 },
              { 24836, 10, -4 },
              { -36325, 10, -4 },
              { 498, 10, -3 },
              { 2968, 10, -4 },
              { 33396, 10, -4 },
              { 30717, 10, -4 },
              { 8849, 10, -4 },
              { 22724, 10, -4 },
              { 38148, 10, -4 },
              { 36842, 10, -4 },
              { 46382, 10, -4 },
              { 45074, 10, -4 },
              { 49844, 10, -4 },
              { -69071, 10, -4 },
              { -28724, 10, -4 },
              { -2832, 10, -4 },
              { 9496, 10, -4 },
              { -15299, 10, -4 },
              { -51099, 10, -4 },
              { -39057, 10, -4 },
              { 9028, 10, -4 },
              { 1272, 10, -3 },
              { -3489, 10, -4 },
              { -7837, 10, -4 },
              { 41517, 10, -4 },
              { 263, 10, -3 },
              { 27303, 10, -4 },
              { 35527, 10, -4 },
              { 33223, 10, -4 },
              { 5009, 10, -3 },
              { 47772, 10, -4 },
              { 56253, 10, -4 },
              { -68581, 10, -4 },
              { -78994, 10, -4 },
              { -68621, 10, -4 }
            },
            y {
              { 6765, 10, -4 },
              { -5848, 10, -4 },
              { 2337, 10, -4 },
              { 6366, 10, -4 },
              { 1555, 10, -3 },
              { 9034, 10, -4 },
              { 17243, 10, -4 },
              { 22459, 10, -4 },
              { 1602, 10, -4 },
              { -6811, 10, -4 },
              { 6268, 10, -4 },
              { -10456, 10, -4 },
              { -2564, 10, -4 },
              { -11577, 10, -4 },
              { -9408, 10, -4 },
              { 14863, 10, -4 },
              { -20113, 10, -4 },
              { -138, 10, -3 },
              { -22973, 10, -4 },
              { -31512, 10, -4 },
              { -32941, 10, -4 },
              { 9004, 10, -4 },
              { -1999, 10, -4 },
              { 18814, 10, -4 },
              { 7811, 10, -4 },
              { 18217, 10, -4 },
              { 1249, 10, -4 },
              { 23731, 10, -4 },
              { 32418, 10, -4 },
              { 24142, 10, -4 },
              { -11576, 10, -4 },
              { 11667, 10, -4 },
              { -16439, 10, -4 },
              { 5006, 10, -4 },
              { 20467, 10, -4 },
              { 13404, 10, -4 },
              { -19426, 10, -4 },
              { -24265, 10, -4 },
              { -39279, 10, -4 },
              { -41816, 10, -4 },
              { 9622, 10, -4 },
              { -10051, 10, -4 },
              { 2692, 10, -3 },
              { 7347, 10, -4 },
              { 25856, 10, -4 },
              { 12077, 10, -4 },
              { -1863, 10, -4 },
              { -1451, 10, -4 }
            },
            z {
              { 1318, 10, -3 },
              { 12021, 10, -4 },
              { 2873, 10, -4 },
              { -1604, 10, -4 },
              { -1172, 10, -3 },
              { -4469, 10, -4 },
              { -13536, 10, -4 },
              { -19369, 10, -4 },
              { 3607, 10, -4 },
              { 12963, 10, -4 },
              { -1379, 10, -4 },
              { -2173, 10, -4 },
              { 8361, 10, -4 },
              { -1911, 10, -4 },
              { 15869, 10, -4 },
              { -31946, 10, -4 },
              { -7622, 10, -4 },
              { 3834, 10, -4 },
              { -7395, 10, -4 },
              { -13104, 10, -4 },
              { -12991, 10, -4 },
              { -4148, 10, -4 },
              { 1732, 10, -3 },
              { 138, 10, -3 },
              { 22849, 10, -4 },
              { 14878, 10, -4 },
              { 4233, 10, -4 },
              { -20676, 10, -4 },
              { -22333, 10, -4 },
              { -13048, 10, -4 },
              { 18242, 10, -4 },
              { -7305, 10, -4 },
              { 23649, 10, -4 },
              { -29446, 10, -4 },
              { -37283, 10, -4 },
              { -38735, 10, -4 },
              { -7913, 10, -4 },
              { -7399, 10, -4 },
              { -17461, 10, -4 },
              { -17261, 10, -4 },
              { -14684, 10, -4 },
              { 2367, 10, -3 },
              { -4825, 10, -4 },
              { 33359, 10, -4 },
              { 19183, 10, -4 },
              { 5892, 10, -4 },
              { 7695, 10, -4 },
              { -6386, 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 "00A31C1C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 926718, 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 { 40697, 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 {
                  "10074138 170 17977078461175453618",
                  "10165383 225 18272094933194370640",
                  "10305334 12 17331966526311393596",
                  "10369192 42 18341890844720419100",
                  "10906281 52 17968960659484574377",
                  "11578080 2 18127422159105031729",
                  "11582403 64 16744177136428302028",
                  "12156800 1 17626124279336913126",
                  "12160290 23 16518788191773831957",
                  "12236239 1 15140676973575964793",
                  "12403259 226 17901672561872425774",
                  "12403814 3 18188470476357466068",
                  "12422481 6 18334006220397199492",
                  "12596602 18 16845572041573821059",
                  "12730499 353 18273501173520905162",
                  "13533116 47 17917718950848517939",
                  "13583140 156 17460564023573697288",
                  "14840074 17 18188771793967111756",
                  "14863182 85 18338813267911815519",
                  "15840311 113 18056491556718358545",
                  "17980427 23 18115866484932627703",
                  "1813 80 17676498220164751525",
                  "192875 21 13407076976743996886",
                  "19309040 13 16913968408100452952",
                  "19319366 153 17418364792711138754",
                  "1979834 28 18410300215478094365",
                  "20600515 1 17675927603446858141",
                  "20642791 13 18187360983626945797",
                  "21756936 100 16844717759646051498",
                  "22079108 93 17703504501484558403",
                  "22149856 69 18269017370400051003",
                  "22182313 1 18261391083986012663",
                  "22224240 67 18201151152318329099",
                  "2260408 40 18123787260031741315",
                  "23557571 272 18041285348363026924",
                  "23559900 14 17896607176158984974",
                  "25222932 49 17604433036619276067",
                  "2637199 183 15267345136748544268",
                  "27425 322 16987991838327776944",
                  "3004659 81 15502378898138427611",
                  "350125 39 18343303661322066742",
                  "4340502 62 18060136561168110330",
                  "458136 41 18202845444319115510",
                  "469060 322 18192406757669952326",
                  "474 4 17059478768655944792",
                  "49207404 50 18410289181991791564",
                  "5104073 3 18266175037519428641",
                  "57527293 21 18260539056784710858",
                  "57527306 92 17241345684783008868",
                  "57527585 21 18264746815044683668",
                  "59755656 520 17704064140740991142",
                  "6004065 56 18338792434016985549",
                  "621550 34 18411697651722818190",
                  "6287921 2 18341055129466343206",
                  "633830 44 17060051597065827384",
                  "6442390 28 18129943502644870230",
                  "6669772 16 18060426820424035174",
                  "6823239 73 18115885013795887852",
                  "6913067 236 18336813264971936639",
                  "70251023 43 17130162913778238414",
                  "7399639 24 18338791230376330612",
                  "9841814 1 17168445821076368029",
                  "9925002 15 17689151631683729950"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53893, 10, -2 },
                  { 1139, 10, -2 },
                  { 279, 10, -2 },
                  { 215, 10, -2 },
                  { 1208, 10, -2 },
                  { 192, 10, -2 },
                  { -64, 10, -2 },
                  { -239, 10, -2 },
                  { 707, 10, -2 },
                  { -277, 10, -2 },
                  { -184, 10, -2 },
                  { -99, 10, -2 },
                  { -72, 10, -2 },
                  { 224, 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 { 1200827, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2885, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              7,
              8,
              9,
              6,
              10,
              5,
              2,
              3,
              4,
              11,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.57",
          "10 -0.18",
          "11 -0.11",
          "12 0.09",
          "13 0.08",
          "15 -0.15",
          "17 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 0.15",
          "3 0.33",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.24",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.18",
          "6 -0.2",
          "7 -0.15",
          "8 0.18",
          "9 0.57"
        }
      },
      {
        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 { 5, 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 1 acceptor",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 3 cation",
          "5 3 4 5 6 7 rings",
          "6 12 14 17 19 20 21 rings",
          "6 18 22 23 24 25 26 rings",
          "6 3 6 10 11 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 1
    }
  }
}