PC-Compounds ::= {
  {
    id {
      id cid 44202767
    },
    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,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81
      },
      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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        42,
        43
      },
      aid2 {
        10,
        16,
        15,
        18,
        68,
        32,
        11,
        13,
        15,
        12,
        19,
        21,
        22,
        32,
        67,
        42,
        43,
        10,
        11,
        14,
        44,
        12,
        45,
        46,
        47,
        48,
        49,
        18,
        20,
        50,
        51,
        52,
        53,
        17,
        17,
        22,
        23,
        54,
        55,
        24,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        25,
        26,
        64,
        27,
        28,
        26,
        65,
        66,
        29,
        69,
        30,
        70,
        31,
        71,
        31,
        72,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        73,
        40,
        74,
        42,
        75,
        43,
        76,
        41,
        77,
        41,
        78,
        79,
        80,
        81
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 14,
        bottom 11,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 12,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 5,
        top 18,
        bottom 20,
        below 50,
        parity clockwise,
        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,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { 29883, 10, -4 },
              { 6287, 10, -3 },
              { 55465, 10, -4 },
              { 1308, 10, -4 },
              { 43961, 10, -4 },
              { -3684, 10, -4 },
              { 15944, 10, -4 },
              { -20385, 10, -4 },
              { 21012, 10, -4 },
              { 17671, 10, -4 },
              { 29608, 10, -4 },
              { 10403, 10, -4 },
              { 51652, 10, -4 },
              { 8266, 10, -4 },
              { 5066, 10, -3 },
              { 32549, 10, -4 },
              { 42682, 10, -4 },
              { 62011, 10, -4 },
              { -11017, 10, -4 },
              { 58278, 10, -4 },
              { -9586, 10, -4 },
              { 25675, 10, -4 },
              { 45922, 10, -4 },
              { -23735, 10, -4 },
              { 28803, 10, -4 },
              { 38894, 10, -4 },
              { -23228, 10, -4 },
              { -36022, 10, -4 },
              { -35011, 10, -4 },
              { -47804, 10, -4 },
              { -47299, 10, -4 },
              { 4704, 10, -4 },
              { -59521, 10, -4 },
              { -4009, 10, -4 },
              { -66348, 10, -4 },
              { -64476, 10, -4 },
              { -17549, 10, -4 },
              { 1351, 10, -4 },
              { -78131, 10, -4 },
              { -76259, 10, -4 },
              { -83087, 10, -4 },
              { -25237, 10, -4 },
              { -7183, 10, -4 },
              { 26737, 10, -4 },
              { 11603, 10, -4 },
              { 28628, 10, -4 },
              { 26029, 10, -4 },
              { 11691, 10, -4 },
              { 15277, 10, -4 },
              { 44728, 10, -4 },
              { 1637, 10, -4 },
              { 2854, 10, -4 },
              { 10802, 10, -4 },
              { 69806, 10, -4 },
              { 6699, 10, -3 },
              { -5281, 10, -4 },
              { -13167, 10, -4 },
              { 66208, 10, -4 },
              { 62836, 10, -4 },
              { 50947, 10, -4 },
              { -4272, 10, -4 },
              { -19993, 10, -4 },
              { -9208, 10, -4 },
              { 53851, 10, -4 },
              { 23964, 10, -4 },
              { 41411, 10, -4 },
              { 16267, 10, -4 },
              { 62303, 10, -4 },
              { -13767, 10, -4 },
              { -36562, 10, -4 },
              { -34443, 10, -4 },
              { -57299, 10, -4 },
              { -62623, 10, -4 },
              { -59279, 10, -4 },
              { -22148, 10, -4 },
              { 11862, 10, -4 },
              { -83448, 10, -4 },
              { -80119, 10, -4 },
              { -92261, 10, -4 },
              { -35854, 10, -4 },
              { -3488, 10, -4 }
            },
            y {
              { -4374, 10, -4 },
              { 9069, 10, -4 },
              { 44324, 10, -4 },
              { -29944, 10, -4 },
              { 20994, 10, -4 },
              { 142, 10, -4 },
              { -24533, 10, -4 },
              { -52405, 10, -4 },
              { 17979, 10, -4 },
              { 3057, 10, -4 },
              { 23998, 10, -4 },
              { -3446, 10, -4 },
              { 30184, 10, -4 },
              { 26348, 10, -4 },
              { 1062, 10, -3 },
              { -6655, 10, -4 },
              { 565, 10, -4 },
              { 37617, 10, -4 },
              { -7634, 10, -4 },
              { 22566, 10, -4 },
              { -1895, 10, -4 },
              { -16671, 10, -4 },
              { -2179, 10, -4 },
              { -768, 10, -4 },
              { -19276, 10, -4 },
              { -12041, 10, -4 },
              { 10103, 10, -4 },
              { -5274, 10, -4 },
              { 16467, 10, -4 },
              { 1091, 10, -4 },
              { 1196, 10, -3 },
              { -3052, 10, -3 },
              { 18558, 10, -4 },
              { -38102, 10, -4 },
              { 14218, 10, -4 },
              { 29255, 10, -4 },
              { -39647, 10, -4 },
              { -43702, 10, -4 },
              { 20577, 10, -4 },
              { 35615, 10, -4 },
              { 31275, 10, -4 },
              { -46821, 10, -4 },
              { -50695, 10, -4 },
              { 18777, 10, -4 },
              { 2573, 10, -4 },
              { 34919, 10, -4 },
              { 20503, 10, -4 },
              { -14334, 10, -4 },
              { 14, 10, -4 },
              { 37509, 10, -4 },
              { 25257, 10, -4 },
              { 23987, 10, -4 },
              { 36989, 10, -4 },
              { 31209, 10, -4 },
              { 45196, 10, -4 },
              { -8999, 10, -4 },
              { -17712, 10, -4 },
              { 15812, 10, -4 },
              { 29594, 10, -4 },
              { 16598, 10, -4 },
              { 4088, 10, -4 },
              { 1481, 10, -4 },
              { -1239, 10, -3 },
              { 3261, 10, -4 },
              { -27174, 10, -4 },
              { -14213, 10, -4 },
              { -24191, 10, -4 },
              { 49159, 10, -4 },
              { 13554, 10, -4 },
              { -13736, 10, -4 },
              { 2489, 10, -3 },
              { -2553, 10, -4 },
              { 5894, 10, -4 },
              { 32765, 10, -4 },
              { -35388, 10, -4 },
              { -43086, 10, -4 },
              { 17199, 10, -4 },
              { 43945, 10, -4 },
              { 36226, 10, -4 },
              { -48289, 10, -4 },
              { -55307, 10, -4 }
            },
            z {
              { -7816, 10, -4 },
              { 4648, 10, -4 },
              { 8698, 10, -4 },
              { 23666, 10, -4 },
              { -21, 10, -2 },
              { -21256, 10, -4 },
              { 6083, 10, -4 },
              { -1503, 10, -3 },
              { -12062, 10, -4 },
              { -9504, 10, -4 },
              { -701, 10, -4 },
              { -21276, 10, -4 },
              { -10418, 10, -4 },
              { -13664, 10, -4 },
              { 4495, 10, -4 },
              { 5419, 10, -4 },
              { 11771, 10, -4 },
              { -2012, 10, -4 },
              { -11229, 10, -4 },
              { -21824, 10, -4 },
              { -34515, 10, -4 },
              { 12312, 10, -4 },
              { 25089, 10, -4 },
              { -7011, 10, -4 },
              { 25651, 10, -4 },
              { 32027, 10, -4 },
              { 1717, 10, -4 },
              { -11834, 10, -4 },
              { 5619, 10, -4 },
              { -7932, 10, -4 },
              { 794, 10, -4 },
              { 11896, 10, -4 },
              { 4848, 10, -4 },
              { 254, 10, -3 },
              { 16212, 10, -4 },
              { -2605, 10, -4 },
              { 5308, 10, -4 },
              { -9005, 10, -4 },
              { 20123, 10, -4 },
              { 1306, 10, -4 },
              { 1267, 10, -3 },
              { -3713, 10, -4 },
              { -17387, 10, -4 },
              { -21394, 10, -4 },
              { -376, 10, -4 },
              { -388, 10, -4 },
              { 9049, 10, -4 },
              { -21427, 10, -4 },
              { -305, 10, -2 },
              { -1475, 10, -3 },
              { -5064, 10, -4 },
              { -22846, 10, -4 },
              { -14439, 10, -4 },
              { 2169, 10, -4 },
              { -8165, 10, -4 },
              { -204, 10, -3 },
              { -14954, 10, -4 },
              { -1849, 10, -3 },
              { -28889, 10, -4 },
              { -27359, 10, -4 },
              { -42009, 10, -4 },
              { -34848, 10, -4 },
              { -3766, 10, -3 },
              { 30151, 10, -4 },
              { 31311, 10, -4 },
              { 42369, 10, -4 },
              { -4048, 10, -4 },
              { 13639, 10, -4 },
              { 5759, 10, -4 },
              { -18632, 10, -4 },
              { 12473, 10, -4 },
              { -11783, 10, -4 },
              { 22136, 10, -4 },
              { -11489, 10, -4 },
              { 1416, 10, -3 },
              { -11582, 10, -4 },
              { 28971, 10, -4 },
              { -4495, 10, -4 },
              { 15714, 10, -4 },
              { -2028, 10, -4 },
              { -26485, 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 "02A27B0F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1587358, 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 { 60899, 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 {
                  "10079526 1005 18341047415884915147",
                  "10190108 129 17895197667273128972",
                  "10952577 141 17824851012201985588",
                  "11505856 67 18056185002815391071",
                  "12788726 201 17977656838266493950",
                  "13782708 43 12612751315855313305",
                  "14068700 675 17470720478461845678",
                  "14294032 229 18270407208457887443",
                  "14395042 70 17984720917438896075",
                  "15264996 19 18193285302052333181",
                  "15297060 5 18202278091581299778",
                  "15392192 104 18337965498431203321",
                  "15420108 30 18335699489757738310",
                  "15684973 49 18058718226008521263",
                  "15950262 2 16484683758993399050",
                  "16096371 109 18194403291220241107",
                  "16112460 7 18042953445215882974",
                  "19309040 13 18272931648098979374",
                  "1979834 28 18192993717107671115",
                  "21796203 349 17679561386698461290",
                  "21814621 53 17773603913671549732",
                  "23569914 2 17058060437401023496",
                  "27425 322 18272371966568145413",
                  "3178227 256 17676765402002231488",
                  "3388396 114 16897651783585244829",
                  "394071 54 18122345675907767707",
                  "4112364 45 18336827494863732981",
                  "50150288 127 18123201357008516859",
                  "5109719 28 18341345405496259529",
                  "5776283 40 18196680443941155550",
                  "9896288 288 18120662580354828935"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 84152, 10, -2 },
                  { 1777, 10, -2 },
                  { 688, 10, -2 },
                  { 261, 10, -2 },
                  { 251, 10, -1 },
                  { 754, 10, -2 },
                  { 22, 10, -2 },
                  { -2921, 10, -2 },
                  { 834, 10, -2 },
                  { 67, 10, -2 },
                  { -128, 10, -2 },
                  { -163, 10, -2 },
                  { 98, 10, -2 },
                  { -431, 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 { 1820933, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4572, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              8,
              20,
              29,
              27,
              33,
              31,
              14,
              9,
              19,
              46,
              22,
              11,
              53,
              56,
              23,
              10,
              47,
              39,
              51,
              21,
              32,
              16,
              42,
              37,
              17,
              5,
              38,
              41,
              34,
              43,
              15,
              4,
              26,
              25,
              28,
              45,
              13,
              2,
              55,
              7,
              12,
              40,
              54,
              6,
              52,
              24,
              3,
              44,
              49,
              48,
              50,
              30,
              35,
              18,
              36
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "56",
          "1 -0.36",
          "10 0.28",
          "11 0.3",
          "12 0.27",
          "13 0.3",
          "15 0.54",
          "16 0.08",
          "17 0.09",
          "18 0.28",
          "19 0.41",
          "2 -0.57",
          "21 0.27",
          "22 0.12",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "32 0.54",
          "34 0.09",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 0.16",
          "43 0.16",
          "5 -0.66",
          "6 -0.81",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.37",
          "68 0.4",
          "69 0.15",
          "7 -0.55",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 -0.62",
          "80 0.15",
          "81 0.15"
        }
      },
      {
        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 { 11, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 6 cation",
          "1 7 donor",
          "1 8 acceptor",
          "6 16 17 22 23 25 26 rings",
          "6 24 27 28 29 30 31 rings",
          "6 33 35 36 39 40 41 rings",
          "6 8 34 37 38 42 43 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}