PC-Compounds ::= {
  {
    id {
      id cid 43048833
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        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,
        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,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        26,
        14,
        19,
        24,
        11,
        13,
        19,
        14,
        15,
        16,
        17,
        18,
        21,
        24,
        25,
        57,
        10,
        11,
        14,
        31,
        12,
        32,
        33,
        34,
        35,
        13,
        36,
        37,
        38,
        39,
        17,
        40,
        41,
        18,
        42,
        43,
        44,
        45,
        46,
        47,
        20,
        22,
        23,
        48,
        24,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        26,
        27,
        28,
        29,
        58,
        30,
        59,
        30,
        60,
        61
      },
      order {
        single,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 14,
        below 31,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 68027, 10, -4 },
              { -35488, 10, -4 },
              { -73466, 10, -4 },
              { 38128, 10, -4 },
              { -5441, 10, -3 },
              { -13465, 10, -4 },
              { 14292, 10, -4 },
              { 48871, 10, -4 },
              { -3028, 10, -3 },
              { -27671, 10, -4 },
              { -4473, 10, -3 },
              { -38363, 10, -4 },
              { -52368, 10, -4 },
              { -26739, 10, -4 },
              { -921, 10, -3 },
              { -3174, 10, -4 },
              { 3987, 10, -4 },
              { 9947, 10, -4 },
              { -65218, 10, -4 },
              { -66633, 10, -4 },
              { 2699, 10, -3 },
              { -74953, 10, -4 },
              { -7297, 10, -3 },
              { 38498, 10, -4 },
              { 61275, 10, -4 },
              { 70811, 10, -4 },
              { 63864, 10, -4 },
              { 82936, 10, -4 },
              { 75988, 10, -4 },
              { 85526, 10, -4 },
              { -24405, 10, -4 },
              { -17806, 10, -4 },
              { -27592, 10, -4 },
              { -46369, 10, -4 },
              { -46404, 10, -4 },
              { -3678, 10, -3 },
              { -37386, 10, -4 },
              { -5386, 10, -3 },
              { -5981, 10, -3 },
              { -16897, 10, -4 },
              { -8133, 10, -4 },
              { -1756, 10, -4 },
              { -5957, 10, -4 },
              { 7155, 10, -4 },
              { 2429, 10, -4 },
              { 8598, 10, -4 },
              { 17498, 10, -4 },
              { -56936, 10, -4 },
              { 29068, 10, -4 },
              { 26813, 10, -4 },
              { -8491, 10, -3 },
              { -70233, 10, -4 },
              { -76253, 10, -4 },
              { -83193, 10, -4 },
              { -73444, 10, -4 },
              { -67167, 10, -4 },
              { 47659, 10, -4 },
              { 57087, 10, -4 },
              { 90475, 10, -4 },
              { 78019, 10, -4 },
              { 94966, 10, -4 }
            },
            y {
              { -21039, 10, -4 },
              { 7001, 10, -4 },
              { -734, 10, -3 },
              { 1754, 10, -3 },
              { -10258, 10, -4 },
              { 7162, 10, -4 },
              { 10473, 10, -4 },
              { 227, 10, -4 },
              { -7332, 10, -4 },
              { -21416, 10, -4 },
              { -546, 10, -3 },
              { -25888, 10, -4 },
              { -24057, 10, -4 },
              { 2911, 10, -4 },
              { 17083, 10, -4 },
              { 351, 10, -3 },
              { 13063, 10, -4 },
              { -205, 10, -4 },
              { -2941, 10, -4 },
              { 11221, 10, -4 },
              { 6957, 10, -4 },
              { 11101, 10, -4 },
              { 19748, 10, -4 },
              { 9075, 10, -4 },
              { -949, 10, -4 },
              { -10341, 10, -4 },
              { 7537, 10, -4 },
              { -11248, 10, -4 },
              { 6628, 10, -4 },
              { -2762, 10, -4 },
              { -5706, 10, -4 },
              { -22069, 10, -4 },
              { -28459, 10, -4 },
              { 4815, 10, -4 },
              { -11628, 10, -4 },
              { -36407, 10, -4 },
              { -20099, 10, -4 },
              { -30552, 10, -4 },
              { -26899, 10, -4 },
              { 18443, 10, -4 },
              { 26639, 10, -4 },
              { 12173, 10, -4 },
              { -4945, 10, -4 },
              { 21231, 10, -4 },
              { 417, 10, -3 },
              { -9635, 10, -4 },
              { -1971, 10, -4 },
              { 15853, 10, -4 },
              { 13682, 10, -4 },
              { -3267, 10, -4 },
              { 6879, 10, -4 },
              { 5092, 10, -4 },
              { 21255, 10, -4 },
              { 16538, 10, -4 },
              { 30239, 10, -4 },
              { 19276, 10, -4 },
              { -621, 10, -3 },
              { 15075, 10, -4 },
              { -18511, 10, -4 },
              { 13228, 10, -4 },
              { -3467, 10, -4 }
            },
            z {
              { 17344, 10, -4 },
              { 8455, 10, -4 },
              { 8627, 10, -4 },
              { -4844, 10, -4 },
              { -4348, 10, -4 },
              { 1074, 10, -4 },
              { 7351, 10, -4 },
              { 6849, 10, -4 },
              { -9613, 10, -4 },
              { -4194, 10, -4 },
              { -14314, 10, -4 },
              { 5786, 10, -4 },
              { 64, 10, -4 },
              { 781, 10, -4 },
              { 10935, 10, -4 },
              { -8706, 10, -4 },
              { 1751, 10, -3 },
              { -1775, 10, -4 },
              { 575, 10, -4 },
              { -4409, 10, -4 },
              { 13694, 10, -4 },
              { -17115, 10, -4 },
              { 6442, 10, -4 },
              { 4026, 10, -4 },
              { 138, 10, -4 },
              { 4065, 10, -4 },
              { -10627, 10, -4 },
              { -2772, 10, -4 },
              { -17465, 10, -4 },
              { -13536, 10, -4 },
              { -18667, 10, -4 },
              { 543, 10, -4 },
              { -12612, 10, -4 },
              { -17519, 10, -4 },
              { -23247, 10, -4 },
              { 8414, 10, -4 },
              { 15049, 10, -4 },
              { -8642, 10, -4 },
              { 757, 10, -3 },
              { 18612, 10, -4 },
              { 5655, 10, -4 },
              { -15281, 10, -4 },
              { -14972, 10, -4 },
              { 24106, 10, -4 },
              { 23763, 10, -4 },
              { 3697, 10, -4 },
              { -9524, 10, -4 },
              { -626, 10, -3 },
              { 22122, 10, -4 },
              { 17661, 10, -4 },
              { -15333, 10, -4 },
              { -24957, 10, -4 },
              { -21002, 10, -4 },
              { 8742, 10, -4 },
              { 3322, 10, -4 },
              { 15726, 10, -4 },
              { 14637, 10, -4 },
              { -14343, 10, -4 },
              { 161, 10, -4 },
              { -2585, 10, -3 },
              { -1886, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0290DF8100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 742928, 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 { 45671, 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 {
                  "10299344 5 18260548926751282574",
                  "10369192 42 14851602172552299379",
                  "10591671 39 11963390721788974538",
                  "10674148 151 18411134740840782642",
                  "11103572 155 17821728312688950707",
                  "11135926 11 18409439268041383743",
                  "11273773 118 17894906283991106133",
                  "11315181 36 17561085830149645177",
                  "11408170 108 15626235597420502277",
                  "11524674 6 17203608211422560959",
                  "11719270 70 17917712392560122854",
                  "12082328 90 17095523998224927427",
                  "12643181 29 18343298184373613934",
                  "13422730 43 8862938360021269989",
                  "13673619 4 17632578258332064976",
                  "13885169 127 18202565055478669945",
                  "13914758 101 15482677870625339707",
                  "14251752 14 18412823586432731673",
                  "14294032 229 18197506121007581553",
                  "14400156 96 13757489181861752594",
                  "14856354 85 17895194450468847767",
                  "15183329 4 18335423470017429194",
                  "15230672 131 18408035212998939939",
                  "15301273 46 16343701024084826490",
                  "15352257 5 18335419075918141434",
                  "15510794 2 16988846043652179532",
                  "18335252 98 11891334231816630729",
                  "19304144 158 7781253122972654619",
                  "21150785 3 17022902372128601334",
                  "21365058 27 16587742036585433651",
                  "21792934 111 15985102998750689328",
                  "21792961 116 18130788915374944476",
                  "22224240 67 13686296877045541076",
                  "23522609 53 18192460544463959672",
                  "23559900 14 18269265940477194313",
                  "249057 3 18408040727562478420",
                  "25019877 29 12324241646569999233",
                  "3004659 81 18412261761966379440",
                  "335352 9 18342453743133628837",
                  "3383291 50 17060336331664324535",
                  "34797466 226 16298386860286257046",
                  "4098825 35 17749666307433862684",
                  "4107672 100 18186796964110383069",
                  "4258327 124 8574131904570209562",
                  "439807 62 18410855435255559610",
                  "444769 64 17917991685893451847",
                  "504579 68 18334299764801795636",
                  "5265222 85 18187646971870290899",
                  "5381727 24 17132115763384854479",
                  "5470011 282 18409173229888726428",
                  "5758199 1 14129055898493136581",
                  "58902169 19 17821732762822922238",
                  "59682541 35 9079110055951199758",
                  "59682541 52 17313104134517522290",
                  "59755656 215 18060701671431936230",
                  "6126387 218 15985104093898569593",
                  "6371380 46 18131062753715180003",
                  "6394761 36 17988923366401163621",
                  "9689198 14 16153423922126346975"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58172, 10, -2 },
                  { 2842, 10, -2 },
                  { 214, 10, -2 },
                  { 151, 10, -2 },
                  { 2209, 10, -2 },
                  { 106, 10, -2 },
                  { 3, 10, -2 },
                  { 32, 10, -1 },
                  { 704, 10, -2 },
                  { -213, 10, -2 },
                  { -5, 10, -1 },
                  { 109, 10, -2 },
                  { -22, 10, -2 },
                  { -119, 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 { 1199315, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3326, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              118,
              74,
              76,
              81,
              120,
              58,
              45,
              41,
              107,
              65,
              84,
              122,
              73,
              39,
              55,
              109,
              68,
              43,
              124,
              86,
              38,
              82,
              105,
              93,
              106,
              31,
              15,
              13,
              28,
              121,
              103,
              77,
              51,
              104,
              61,
              99,
              110,
              64,
              102,
              123,
              125,
              50,
              10,
              52,
              46,
              116,
              90,
              94,
              98,
              117,
              62,
              33,
              34,
              83,
              36,
              92,
              40,
              113,
              23,
              100,
              108,
              57,
              85,
              72,
              80,
              20,
              9,
              88,
              101,
              63,
              47,
              48,
              12,
              53,
              32,
              54,
              24,
              56,
              17,
              29,
              37,
              35,
              67,
              8,
              91,
              95,
              44,
              75,
              71,
              78,
              49,
              97,
              119,
              42,
              7,
              111,
              16,
              11,
              6,
              30,
              26,
              59,
              2,
              114,
              27,
              5,
              19,
              79,
              115,
              70,
              22,
              87,
              89,
              66,
              112,
              14,
              96,
              21,
              60,
              25,
              3,
              4,
              69,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.18",
          "11 0.3",
          "13 0.3",
          "14 0.57",
          "15 0.3",
          "16 0.3",
          "17 0.27",
          "18 0.27",
          "19 0.57",
          "2 -0.57",
          "20 0.06",
          "21 0.33",
          "24 0.57",
          "25 0.12",
          "26 0.18",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "4 -0.57",
          "5 -0.66",
          "57 0.37",
          "58 0.15",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "7 -0.81",
          "8 -0.55",
          "9 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 { 104, 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 cation",
          "1 8 donor",
          "3 20 22 23 hydrophobe",
          "6 25 26 27 28 29 30 rings",
          "6 5 9 10 11 12 13 rings",
          "6 6 7 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 2
    }
  }
}