PC-Compounds ::= {
  {
    id {
      id cid 70032245
    },
    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 {
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        22,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        36,
        36,
        37,
        38,
        38,
        40,
        40,
        40,
        41,
        41,
        41,
        42,
        42,
        42
      },
      aid2 {
        35,
        18,
        22,
        21,
        23,
        29,
        71,
        29,
        33,
        40,
        37,
        41,
        39,
        42,
        13,
        16,
        21,
        19,
        23,
        24,
        13,
        14,
        29,
        43,
        44,
        45,
        15,
        46,
        47,
        16,
        48,
        49,
        50,
        51,
        19,
        26,
        27,
        28,
        20,
        23,
        52,
        53,
        54,
        21,
        55,
        56,
        25,
        30,
        57,
        25,
        31,
        32,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        33,
        36,
        34,
        67,
        35,
        68,
        37,
        35,
        69,
        38,
        70,
        39,
        39,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81
      },
      order {
        single,
        single,
        single,
        double,
        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,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 13,
        top 14,
        bottom 29,
        below 43,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 2,
        top 20,
        bottom 23,
        below 52,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 2,
        top 30,
        bottom 25,
        below 57,
        parity counterclockwise,
        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 {
              { 39418, 10, -4 },
              { -4745, 10, -4 },
              { -25735, 10, -4 },
              { -7494, 10, -4 },
              { -61312, 10, -4 },
              { -42807, 10, -4 },
              { 30805, 10, -4 },
              { 36367, 10, -4 },
              { 20934, 10, -4 },
              { -45755, 10, -4 },
              { 10599, 10, -4 },
              { -62455, 10, -4 },
              { -53459, 10, -4 },
              { -70835, 10, -4 },
              { -62312, 10, -4 },
              { -53798, 10, -4 },
              { 27009, 10, -4 },
              { -9379, 10, -4 },
              { 16636, 10, -4 },
              { -24322, 10, -4 },
              { -31925, 10, -4 },
              { 9422, 10, -4 },
              { -2053, 10, -4 },
              { 17831, 10, -4 },
              { 16937, 10, -4 },
              { 38546, 10, -4 },
              { 20767, 10, -4 },
              { 32688, 10, -4 },
              { -54255, 10, -4 },
              { 12651, 10, -4 },
              { 26049, 10, -4 },
              { 2355, 10, -3 },
              { 23217, 10, -4 },
              { 32714, 10, -4 },
              { 31347, 10, -4 },
              { 4904, 10, -4 },
              { 26039, 10, -4 },
              { 7725, 10, -4 },
              { 18293, 10, -4 },
              { 26518, 10, -4 },
              { 49142, 10, -4 },
              { 12534, 10, -4 },
              { -69168, 10, -4 },
              { -59618, 10, -4 },
              { -46988, 10, -4 },
              { -78474, 10, -4 },
              { -76148, 10, -4 },
              { -55811, 10, -4 },
              { -68802, 10, -4 },
              { -60158, 10, -4 },
              { -47429, 10, -4 },
              { -7992, 10, -4 },
              { 20705, 10, -4 },
              { 8557, 10, -4 },
              { -2805, 10, -3 },
              { -26176, 10, -4 },
              { 12133, 10, -4 },
              { 42848, 10, -4 },
              { 46704, 10, -4 },
              { 35716, 10, -4 },
              { 12344, 10, -4 },
              { 28109, 10, -4 },
              { 17199, 10, -4 },
              { 40165, 10, -4 },
              { 24746, 10, -4 },
              { 3748, 10, -3 },
              { 27103, 10, -4 },
              { 22859, 10, -4 },
              { 38786, 10, -4 },
              { -3303, 10, -4 },
              { -5613, 10, -3 },
              { 1309, 10, -4 },
              { 15749, 10, -4 },
              { 29096, 10, -4 },
              { 31841, 10, -4 },
              { 56307, 10, -4 },
              { 5247, 10, -3 },
              { 48815, 10, -4 },
              { 16056, 10, -4 },
              { 13445, 10, -4 },
              { 2144, 10, -4 }
            },
            y {
              { 765, 10, -4 },
              { 1465, 10, -4 },
              { 393, 10, -3 },
              { 30276, 10, -4 },
              { -13039, 10, -4 },
              { -11612, 10, -4 },
              { -10724, 10, -4 },
              { -37704, 10, -4 },
              { -55591, 10, -4 },
              { 7068, 10, -4 },
              { 29117, 10, -4 },
              { 1556, 10, -4 },
              { 12319, 10, -4 },
              { -564, 10, -3 },
              { -10477, 10, -4 },
              { 826, 10, -4 },
              { 38772, 10, -4 },
              { 14689, 10, -4 },
              { 41277, 10, -4 },
              { 14588, 10, -4 },
              { 805, 10, -3 },
              { -88, 10, -4 },
              { 2523, 10, -3 },
              { 21985, 10, -4 },
              { 7881, 10, -4 },
              { 30448, 10, -4 },
              { 30928, 10, -4 },
              { 52069, 10, -4 },
              { -8284, 10, -4 },
              { -14943, 10, -4 },
              { 29079, 10, -4 },
              { 1552, 10, -4 },
              { -19543, 10, -4 },
              { 22547, 10, -4 },
              { 8823, 10, -4 },
              { -2399, 10, -3 },
              { -3319, 10, -3 },
              { -37637, 10, -4 },
              { -42237, 10, -4 },
              { -7749, 10, -4 },
              { -38645, 10, -4 },
              { -64149, 10, -4 },
              { 6592, 10, -4 },
              { 20504, 10, -4 },
              { 16629, 10, -4 },
              { 1271, 10, -4 },
              { -14173, 10, -4 },
              { -18666, 10, -4 },
              { -14524, 10, -4 },
              { 8634, 10, -4 },
              { -303, 10, -3 },
              { 17512, 10, -4 },
              { 47727, 10, -4 },
              { 47364, 10, -4 },
              { 24847, 10, -4 },
              { 9097, 10, -4 },
              { 4114, 10, -4 },
              { 35143, 10, -4 },
              { 29698, 10, -4 },
              { 2013, 10, -3 },
              { 36408, 10, -4 },
              { 29341, 10, -4 },
              { 21061, 10, -4 },
              { 50412, 10, -4 },
              { 58319, 10, -4 },
              { 57754, 10, -4 },
              { 39866, 10, -4 },
              { -9209, 10, -4 },
              { 28356, 10, -4 },
              { -20632, 10, -4 },
              { -19497, 10, -4 },
              { -44069, 10, -4 },
              { -587, 10, -3 },
              { -1605, 10, -3 },
              { 1174, 10, -4 },
              { -42353, 10, -4 },
              { -2881, 10, -3 },
              { -45667, 10, -4 },
              { -74397, 10, -4 },
              { -62095, 10, -4 },
              { -63796, 10, -4 }
            },
            z {
              { -43338, 10, -4 },
              { -1158, 10, -4 },
              { -21097, 10, -4 },
              { 15182, 10, -4 },
              { 26218, 10, -4 },
              { 12984, 10, -4 },
              { 15607, 10, -4 },
              { 16759, 10, -4 },
              { 2322, 10, -4 },
              { -9728, 10, -4 },
              { 58, 10, -3 },
              { 7797, 10, -4 },
              { 1638, 10, -4 },
              { -2823, 10, -4 },
              { -14569, 10, -4 },
              { -2024, 10, -3 },
              { 17184, 10, -4 },
              { -3107, 10, -4 },
              { 6011, 10, -4 },
              { 11, 10, -4 },
              { -11251, 10, -4 },
              { -148, 10, -4 },
              { 5329, 10, -4 },
              { -9598, 10, -4 },
              { -10767, 10, -4 },
              { 11293, 10, -4 },
              { 28849, 10, -4 },
              { 22426, 10, -4 },
              { 15667, 10, -4 },
              { 631, 10, -4 },
              { -18554, 10, -4 },
              { -21458, 10, -4 },
              { 8489, 10, -4 },
              { -2891, 10, -3 },
              { -30447, 10, -4 },
              { -663, 10, -3 },
              { 9085, 10, -4 },
              { -6034, 10, -4 },
              { 1824, 10, -4 },
              { 28873, 10, -4 },
              { 10499, 10, -4 },
              { -5401, 10, -4 },
              { 14879, 10, -4 },
              { -2289, 10, -4 },
              { 9304, 10, -4 },
              { -6605, 10, -4 },
              { 1556, 10, -4 },
              { -11259, 10, -4 },
              { -22415, 10, -4 },
              { -24577, 10, -4 },
              { -28263, 10, -4 },
              { -13628, 10, -4 },
              { -1806, 10, -4 },
              { 10309, 10, -4 },
              { 1015, 10, -4 },
              { 9303, 10, -4 },
              { 9579, 10, -4 },
              { 2394, 10, -4 },
              { 18602, 10, -4 },
              { 9074, 10, -4 },
              { 3321, 10, -3 },
              { 36835, 10, -4 },
              { 25794, 10, -4 },
              { 30262, 10, -4 },
              { 26657, 10, -4 },
              { 14377, 10, -4 },
              { -18319, 10, -4 },
              { -22803, 10, -4 },
              { -35805, 10, -4 },
              { -12913, 10, -4 },
              { 31478, 10, -4 },
              { -11957, 10, -4 },
              { 29399, 10, -4 },
              { 35525, 10, -4 },
              { 32269, 10, -4 },
              { 1788, 10, -3 },
              { 7032, 10, -4 },
              { 2109, 10, -4 },
              { -3823, 10, -4 },
              { -16122, 10, -4 },
              { -195, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042C9B7500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1617121, 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 { 71134, 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 17261002928846008425",
                  "10928967 22 18272091604663269199",
                  "11093857 5 17976831105645593411",
                  "11093857 51 17969801832691603359",
                  "11115154 58 17332201379628766029",
                  "11488393 25 18114758065732629075",
                  "11763715 3 17983023245604847760",
                  "13009979 54 17835528119935538390",
                  "131258 43 18194696865204759894",
                  "133893 2 16883613881337899596",
                  "140371 6 18190750725771269771",
                  "14955137 171 18338511933238449166",
                  "19319366 153 18338241569252190591",
                  "21716022 299 18046368343706119630",
                  "21796203 349 18269855141677066739",
                  "23559900 14 17822003169505289133",
                  "376196 1 17342366720719410488",
                  "44280117 145 17333942954713705918",
                  "44802255 64 16303784474573174558",
                  "57527452 28 18114180822861360564",
                  "613672 6 17973437703303332283",
                  "6669772 16 18269549619431594884",
                  "6673363 416 18054512410187758958",
                  "6679774 75 17896310489051379050",
                  "6695519 79 18195263328377515425",
                  "9896288 288 17116620598875106392"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 80929, 10, -2 },
                  { 1231, 10, -2 },
                  { 753, 10, -2 },
                  { 326, 10, -2 },
                  { 3104, 10, -2 },
                  { 786, 10, -2 },
                  { -186, 10, -2 },
                  { 67, 10, -2 },
                  { 25, 10, -2 },
                  { -1261, 10, -2 },
                  { 402, 10, -2 },
                  { -364, 10, -2 },
                  { -163, 10, -2 },
                  { 9, 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 { 1710224, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4549, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              50,
              36,
              41,
              37,
              49,
              53,
              34,
              47,
              33,
              52,
              45,
              20,
              54,
              39,
              44,
              35,
              43,
              21,
              6,
              48,
              32,
              16,
              51,
              30,
              42,
              40,
              46,
              27,
              15,
              4,
              25,
              10,
              12,
              28,
              22,
              9,
              11,
              23,
              31,
              38,
              17,
              7,
              19,
              14,
              13,
              18,
              26,
              8,
              29,
              24,
              3,
              5,
              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 {
          "42",
          "1 -0.18",
          "10 -0.66",
          "11 -0.48",
          "12 0.06",
          "13 0.3",
          "16 0.3",
          "18 0.34",
          "19 0.3",
          "2 -0.56",
          "20 0.06",
          "21 0.57",
          "22 0.57",
          "23 0.57",
          "24 0.12",
          "25 -0.14",
          "29 0.66",
          "3 -0.57",
          "30 -0.14",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 -0.15",
          "35 0.18",
          "36 -0.15",
          "37 0.08",
          "38 -0.15",
          "39 0.08",
          "4 -0.57",
          "40 0.28",
          "41 0.28",
          "42 0.28",
          "5 -0.65",
          "6 -0.57",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.36",
          "70 0.15",
          "71 0.5",
          "72 0.15",
          "8 -0.36",
          "9 -0.36"
        }
      },
      {
        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 { 12, 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 {
          "14",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 5 6 29 anion",
          "4 17 26 27 28 hydrophobe",
          "6 10 12 13 14 15 16 rings",
          "6 24 25 31 32 34 35 rings",
          "6 30 33 36 37 38 39 rings",
          "7 2 11 18 22 23 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}