PC-Compounds ::= {
  {
    id {
      id cid 6625253
    },
    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
      },
      element {
        o,
        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,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        18,
        19,
        14,
        24,
        30,
        31,
        12,
        13,
        17,
        14,
        15,
        16,
        17,
        22,
        24,
        25,
        53,
        10,
        11,
        14,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        38,
        39,
        40,
        41,
        18,
        42,
        43,
        19,
        44,
        45,
        20,
        46,
        47,
        48,
        49,
        21,
        50,
        23,
        24,
        23,
        51,
        52,
        26,
        27,
        28,
        54,
        29,
        55,
        30,
        56,
        30,
        57,
        32,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { -82572, 10, -4 },
              { -50128, 10, -4 },
              { 39924, 10, -4 },
              { 74987, 10, -4 },
              { -17951, 10, -4 },
              { -59902, 10, -4 },
              { -7732, 10, -4 },
              { 3109, 10, -3 },
              { -42504, 10, -4 },
              { -2949, 10, -3 },
              { -39485, 10, -4 },
              { -20029, 10, -4 },
              { -3006, 10, -3 },
              { -51131, 10, -4 },
              { -68667, 10, -4 },
              { -60458, 10, -4 },
              { -6393, 10, -4 },
              { -82787, 10, -4 },
              { -74928, 10, -4 },
              { 5797, 10, -4 },
              { 17357, 10, -4 },
              { 3724, 10, -4 },
              { 16387, 10, -4 },
              { 30411, 10, -4 },
              { 42264, 10, -4 },
              { 546, 10, -2 },
              { 40927, 10, -4 },
              { 65598, 10, -4 },
              { 51925, 10, -4 },
              { 64261, 10, -4 },
              { 87871, 10, -4 },
              { 97093, 10, -4 },
              { -47763, 10, -4 },
              { -31495, 10, -4 },
              { -24487, 10, -4 },
              { -34799, 10, -4 },
              { -48776, 10, -4 },
              { -24211, 10, -4 },
              { -10624, 10, -4 },
              { -35116, 10, -4 },
              { -27512, 10, -4 },
              { -64446, 10, -4 },
              { -68751, 10, -4 },
              { -54667, 10, -4 },
              { -56021, 10, -4 },
              { -8903, 10, -3 },
              { -87458, 10, -4 },
              { -75383, 10, -4 },
              { -79521, 10, -4 },
              { 6068, 10, -4 },
              { 2424, 10, -4 },
              { 25147, 10, -4 },
              { 22748, 10, -4 },
              { 56397, 10, -4 },
              { 31372, 10, -4 },
              { 74952, 10, -4 },
              { 50824, 10, -4 },
              { 91834, 10, -4 },
              { 87505, 10, -4 },
              { 107117, 10, -4 },
              { 93188, 10, -4 },
              { 97828, 10, -4 }
            },
            y {
              { -25697, 10, -4 },
              { -9547, 10, -4 },
              { 26407, 10, -4 },
              { -28343, 10, -4 },
              { 16549, 10, -4 },
              { -15918, 10, -4 },
              { 37352, 10, -4 },
              { 56, 10, -2 },
              { 157, 10, -3 },
              { -5129, 10, -4 },
              { 13462, 10, -4 },
              { 4826, 10, -4 },
              { 2338, 10, -3 },
              { -8441, 10, -4 },
              { -25822, 10, -4 },
              { -15776, 10, -4 },
              { 24288, 10, -4 },
              { -24671, 10, -4 },
              { -15093, 10, -4 },
              { 17959, 10, -4 },
              { 25523, 10, -4 },
              { 44381, 10, -4 },
              { 38993, 10, -4 },
              { 19374, 10, -4 },
              { -3034, 10, -4 },
              { 2025, 10, -4 },
              { -16596, 10, -4 },
              { -6478, 10, -4 },
              { -251, 10, -2 },
              { -20041, 10, -4 },
              { -22652, 10, -4 },
              { -33352, 10, -4 },
              { 5808, 10, -4 },
              { -13416, 10, -4 },
              { -9531, 10, -4 },
              { 10065, 10, -4 },
              { 18553, 10, -4 },
              { 809, 10, -3 },
              { -348, 10, -4 },
              { 28255, 10, -4 },
              { 31164, 10, -4 },
              { -35655, 10, -4 },
              { -2471, 10, -3 },
              { -7849, 10, -4 },
              { -2528, 10, -3 },
              { -32785, 10, -4 },
              { -15175, 10, -4 },
              { -16204, 10, -4 },
              { -548, 10, -3 },
              { 7567, 10, -4 },
              { 54835, 10, -4 },
              { 45243, 10, -4 },
              { 929, 10, -4 },
              { 12375, 10, -4 },
              { -20672, 10, -4 },
              { -2204, 10, -4 },
              { -35657, 10, -4 },
              { -18803, 10, -4 },
              { -14557, 10, -4 },
              { -29354, 10, -4 },
              { -37398, 10, -4 },
              { -41735, 10, -4 }
            },
            z {
              { -11469, 10, -4 },
              { 22184, 10, -4 },
              { 4426, 10, -4 },
              { 2647, 10, -4 },
              { 211, 10, -4 },
              { 2111, 10, -4 },
              { -4611, 10, -4 },
              { -1864, 10, -4 },
              { 2681, 10, -4 },
              { -1665, 10, -4 },
              { 11771, 10, -4 },
              { -8365, 10, -4 },
              { 4983, 10, -4 },
              { 9938, 10, -4 },
              { 8358, 10, -4 },
              { -12545, 10, -4 },
              { -1395, 10, -4 },
              { 2792, 10, -4 },
              { -17266, 10, -4 },
              { 429, 10, -4 },
              { -115, 10, -3 },
              { -6064, 10, -4 },
              { -4458, 10, -4 },
              { 653, 10, -4 },
              { -731, 10, -4 },
              { 3369, 10, -4 },
              { -3701, 10, -4 },
              { 4497, 10, -4 },
              { -2575, 10, -4 },
              { 1525, 10, -4 },
              { 362, 10, -4 },
              { -5078, 10, -4 },
              { -5904, 10, -4 },
              { -8553, 10, -4 },
              { 7068, 10, -4 },
              { 21106, 10, -4 },
              { 14614, 10, -4 },
              { -1797, 10, -3 },
              { -10574, 10, -4 },
              { -3446, 10, -4 },
              { 12287, 10, -4 },
              { 5975, 10, -4 },
              { 19243, 10, -4 },
              { -17224, 10, -4 },
              { -15768, 10, -4 },
              { 6659, 10, -4 },
              { 5662, 10, -4 },
              { -28144, 10, -4 },
              { -14673, 10, -4 },
              { 3535, 10, -4 },
              { -866, 10, -3 },
              { -5832, 10, -4 },
              { -5313, 10, -4 },
              { 5906, 10, -4 },
              { -6901, 10, -4 },
              { 7991, 10, -4 },
              { -4899, 10, -4 },
              { 9823, 10, -4 },
              { -7037, 10, -4 },
              { -6851, 10, -4 },
              { -14475, 10, -4 },
              { 1929, 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 "006517E500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1083566, 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 { 50748, 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 {
                  "10 15 12247410016336610149",
                  "10049733 35 18334855000324359245",
                  "10066227 49 18266175223121328839",
                  "10258705 36 17825677922514401707",
                  "10319688 140 18263368164839075636",
                  "10411042 1 18409730651544530244",
                  "11135609 201 10303813181636303125",
                  "11409948 8 18271513262201154594",
                  "11410812 94 16298656184742316412",
                  "117089 54 18408892819315260370",
                  "11756154 67 18409732850456840782",
                  "11761917 116 18338241467054482214",
                  "11761917 87 18188503475203378707",
                  "11828532 37 17896330279554485563",
                  "12013929 27 18117834624592052935",
                  "12107183 9 18340782438146964249",
                  "12124843 1 11819283243665166810",
                  "12522641 126 18187094975265467908",
                  "12645989 146 18410296917033355978",
                  "12841400 136 18334581260663090499",
                  "13248334 5 18121501529397434900",
                  "13533116 47 18269274745819631233",
                  "13540713 4 18337371787184536060",
                  "1361 87 17458919235418920531",
                  "13782708 43 17895751941576422779",
                  "13911852 28 18410574002653606501",
                  "13989917 61 18265053724432422963",
                  "14344974 204 18269558243800077374",
                  "14359421 15 17676761011554340147",
                  "14919807 6 17749653136024694375",
                  "14931854 50 17385722482746888418",
                  "15152005 304 18337967739387136986",
                  "15152005 77 18131066004742329430",
                  "15347591 1 18410575097812978625",
                  "15351339 4 17677043543562302698",
                  "15448158 91 18271244907494938548",
                  "15510800 12 18187365467050180507",
                  "15519825 34 15554154987333277959",
                  "15685185 35 8502365650838329423",
                  "16096371 109 17768805712888543753",
                  "16126227 98 9151169870476682661",
                  "16992779 147 16270494522611987706",
                  "17492 89 18410013247223186872",
                  "1768 4 9079116687607921783",
                  "19301676 85 18335138743519283155",
                  "19315092 285 18060705004495824720",
                  "19841028 212 18409726305000482931",
                  "20165401 70 18269554000229944575",
                  "20691028 202 9511166457005231746",
                  "20721686 56 18335704965756891594",
                  "208703 8 18409724058510949618",
                  "20982279 24 17823151163236366491",
                  "21130935 74 18122912195132103403",
                  "21307412 95 17676210208363971643",
                  "21682296 61 18408887356480375745",
                  "21987483 16 17414703574110731079",
                  "22002106 203 18341322353995532794",
                  "23523787 8 15285357340482506880",
                  "23523788 1 17489035864237360510",
                  "23569943 247 18342459301185995499",
                  "25242607 90 18342449348949951714",
                  "25269216 80 13768216038729094763",
                  "255183 451 18335702754271058516",
                  "270888 7 9655575205990176784",
                  "2748736 6 9511458879784572994",
                  "32027 91 18262521528210860457",
                  "3504750 166 18202284710996041337",
                  "3627633 1 18336544893888958836",
                  "406291 66 18413388747904212679",
                  "4461854 278 17846498158248294566",
                  "474113 269 18272080631079707159",
                  "4756088 132 17689995635460679758",
                  "4756326 101 15214441134990019164",
                  "5309563 4 18409167688394535408",
                  "54039377 194 18411140212993581990",
                  "5718773 13 18410291414958080011",
                  "57303763 176 18272367526964930677",
                  "5937810 71 11025803084898880511",
                  "636775 8 18267594503775338326",
                  "6636798 310 17418094321683026315",
                  "6691757 9 15697704957111788429",
                  "7970288 3 18408604760042577266",
                  "9555976 147 17560817485210303641",
                  "96874 4 18129939096187629807"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61514, 10, -2 },
                  { 2765, 10, -2 },
                  { 531, 10, -2 },
                  { 11, 10, -1 },
                  { 1196, 10, -2 },
                  { 384, 10, -2 },
                  { 7, 10, -2 },
                  { -4441, 10, -2 },
                  { -146, 10, -2 },
                  { 298, 10, -2 },
                  { -83, 10, -2 },
                  { -232, 10, -2 },
                  { -38, 10, -2 },
                  { -36, 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 { 1305595, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3398, 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,
              31,
              25,
              108,
              71,
              54,
              38,
              30,
              18,
              59,
              33,
              85,
              45,
              98,
              81,
              3,
              13,
              88,
              56,
              92,
              27,
              39,
              5,
              34,
              49,
              26,
              42,
              47,
              36,
              74,
              106,
              94,
              32,
              53,
              70,
              58,
              72,
              66,
              73,
              95,
              61,
              63,
              90,
              55,
              96,
              37,
              6,
              16,
              52,
              89,
              75,
              11,
              48,
              62,
              8,
              101,
              29,
              50,
              68,
              4,
              51,
              28,
              65,
              2,
              19,
              86,
              104,
              103,
              9,
              82,
              21,
              69,
              60,
              91,
              24,
              107,
              35,
              43,
              20,
              79,
              97,
              80,
              12,
              40,
              67,
              46,
              78,
              93,
              102,
              41,
              7,
              105,
              76,
              83,
              99,
              100,
              57,
              23,
              10,
              44,
              22,
              77,
              64,
              84,
              14,
              87,
              17,
              15
            }
          }
        }
      }
    },
    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 -0.56",
          "12 0.37",
          "13 0.37",
          "14 0.57",
          "15 0.3",
          "16 0.3",
          "17 0.41",
          "18 0.28",
          "19 0.28",
          "2 -0.57",
          "20 -0.15",
          "21 0.09",
          "22 0.16",
          "23 -0.15",
          "24 0.54",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.08",
          "31 0.28",
          "4 -0.36",
          "5 -0.84",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.37",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.66",
          "7 -0.62",
          "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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 8 donor",
          "3 5 7 17 cation",
          "6 1 6 15 16 18 19 rings",
          "6 25 26 27 28 29 30 rings",
          "6 5 9 10 11 12 13 rings",
          "6 7 17 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 2
    }
  }
}