PC-Compounds ::= {
  {
    id {
      id cid 70066666
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        17,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        19,
        26,
        15,
        52,
        16,
        55,
        15,
        16,
        19,
        27,
        8,
        10,
        15,
        34,
        9,
        35,
        36,
        11,
        16,
        37,
        12,
        38,
        39,
        13,
        40,
        41,
        14,
        42,
        43,
        18,
        44,
        45,
        17,
        46,
        47,
        19,
        48,
        49,
        20,
        21,
        23,
        50,
        24,
        51,
        23,
        24,
        25,
        53,
        54,
        28,
        56,
        57,
        27,
        29,
        30,
        31,
        58,
        59,
        32,
        63,
        33,
        64,
        60,
        61,
        62,
        33,
        65,
        66
      },
      order {
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 15,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 11,
        bottom 16,
        below 37,
        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
        },
        conformers {
          {
            x {
              { -64065, 10, -4 },
              { -13655, 10, -4 },
              { 7509, 10, -4 },
              { -4193, 10, -4 },
              { 8131, 10, -4 },
              { -63623, 10, -4 },
              { -8261, 10, -4 },
              { 6217, 10, -4 },
              { 156, 10, -2 },
              { -17021, 10, -4 },
              { 2973, 10, -3 },
              { -31998, 10, -4 },
              { 39864, 10, -4 },
              { -40963, 10, -4 },
              { -8337, 10, -4 },
              { 10053, 10, -4 },
              { -56034, 10, -4 },
              { 53513, 10, -4 },
              { -61164, 10, -4 },
              { 63217, 10, -4 },
              { 56422, 10, -4 },
              { 78739, 10, -4 },
              { 7583, 10, -3 },
              { 69034, 10, -4 },
              { 92223, 10, -4 },
              { -69118, 10, -4 },
              { -68193, 10, -4 },
              { 92902, 10, -4 },
              { -73582, 10, -4 },
              { -71869, 10, -4 },
              { 106569, 10, -4 },
              { -77157, 10, -4 },
              { -7632, 10, -3 },
              { -12407, 10, -4 },
              { 10418, 10, -4 },
              { 6018, 10, -4 },
              { 16352, 10, -4 },
              { -1463, 10, -3 },
              { -14878, 10, -4 },
              { 33538, 10, -4 },
              { 29123, 10, -4 },
              { -34557, 10, -4 },
              { -34091, 10, -4 },
              { 40829, 10, -4 },
              { 36128, 10, -4 },
              { -3829, 10, -3 },
              { -38748, 10, -4 },
              { -58308, 10, -4 },
              { -61484, 10, -4 },
              { 61058, 10, -4 },
              { 48932, 10, -4 },
              { -1369, 10, -3 },
              { 83296, 10, -4 },
              { 71168, 10, -4 },
              { 394, 10, -3 },
              { 9487, 10, -3 },
              { 99814, 10, -4 },
              { 9063, 10, -3 },
              { 85289, 10, -4 },
              { 108976, 10, -4 },
              { 114391, 10, -4 },
              { 106754, 10, -4 },
              { -74261, 10, -4 },
              { -71253, 10, -4 },
              { -80638, 10, -4 },
              { -79145, 10, -4 }
            },
            y {
              { -772, 10, -3 },
              { 26813, 10, -4 },
              { 2325, 10, -4 },
              { 39133, 10, -4 },
              { -13361, 10, -4 },
              { 4829, 10, -4 },
              { 15467, 10, -4 },
              { 11965, 10, -4 },
              { 9373, 10, -4 },
              { 17153, 10, -4 },
              { 5713, 10, -4 },
              { 16258, 10, -4 },
              { 2863, 10, -4 },
              { 18499, 10, -4 },
              { 28378, 10, -4 },
              { -1913, 10, -4 },
              { 18671, 10, -4 },
              { -118, 10, -3 },
              { 6069, 10, -4 },
              { 8543, 10, -4 },
              { -14641, 10, -4 },
              { -8658, 10, -4 },
              { 4804, 10, -4 },
              { -1838, 10, -3 },
              { -12661, 10, -4 },
              { -16392, 10, -4 },
              { -8001, 10, -4 },
              { -13006, 10, -4 },
              { -29663, 10, -4 },
              { -13098, 10, -4 },
              { -17423, 10, -4 },
              { -34458, 10, -4 },
              { -26301, 10, -4 },
              { 7375, 10, -4 },
              { 20077, 10, -4 },
              { 3036, 10, -4 },
              { 18449, 10, -4 },
              { 9268, 10, -4 },
              { 26728, 10, -4 },
              { 13882, 10, -4 },
              { -3108, 10, -4 },
              { 2372, 10, -3 },
              { 6416, 10, -4 },
              { 11747, 10, -4 },
              { -5059, 10, -4 },
              { 28074, 10, -4 },
              { 10741, 10, -4 },
              { 27131, 10, -4 },
              { 2053, 10, -3 },
              { 19063, 10, -4 },
              { -22303, 10, -4 },
              { 35219, 10, -4 },
              { 12476, 10, -4 },
              { -28899, 10, -4 },
              { -4875, 10, -4 },
              { -22513, 10, -4 },
              { -5752, 10, -4 },
              { -3077, 10, -4 },
              { -19852, 10, -4 },
              { -27487, 10, -4 },
              { -10586, 10, -4 },
              { -1756, 10, -3 },
              { -3609, 10, -3 },
              { -6813, 10, -4 },
              { -44702, 10, -4 },
              { -30204, 10, -4 }
            },
            z {
              { 22553, 10, -4 },
              { -19851, 10, -4 },
              { -285, 10, -2 },
              { -3327, 10, -4 },
              { -12027, 10, -4 },
              { 25, 10, -4 },
              { 587, 10, -4 },
              { 4582, 10, -4 },
              { -7385, 10, -4 },
              { 13161, 10, -4 },
              { -2416, 10, -4 },
              { 9975, 10, -4 },
              { -1361, 10, -3 },
              { 22216, 10, -4 },
              { -7467, 10, -4 },
              { -15868, 10, -4 },
              { 19363, 10, -4 },
              { -8627, 10, -4 },
              { 12858, 10, -4 },
              { -6205, 10, -4 },
              { -6414, 10, -4 },
              { 644, 10, -4 },
              { -1568, 10, -4 },
              { -1779, 10, -4 },
              { 5607, 10, -4 },
              { 8532, 10, -4 },
              { -2613, 10, -4 },
              { 20939, 10, -4 },
              { 7474, 10, -4 },
              { -15254, 10, -4 },
              { 25927, 10, -4 },
              { -5152, 10, -4 },
              { -16381, 10, -4 },
              { -5539, 10, -4 },
              { 10675, 10, -4 },
              { 10975, 10, -4 },
              { -13497, 10, -4 },
              { 20406, 10, -4 },
              { 18068, 10, -4 },
              { 3853, 10, -4 },
              { 4106, 10, -4 },
              { 2357, 10, -4 },
              { 562, 10, -3 },
              { -19988, 10, -4 },
              { -20217, 10, -4 },
              { 26862, 10, -4 },
              { 29654, 10, -4 },
              { 12753, 10, -4 },
              { 28701, 10, -4 },
              { -7864, 10, -4 },
              { -8235, 10, -4 },
              { -24906, 10, -4 },
              { 307, 10, -4 },
              { -69, 10, -4 },
              { -34125, 10, -4 },
              { 1552, 10, -4 },
              { 1713, 10, -4 },
              { 2501, 10, -3 },
              { 24876, 10, -4 },
              { 22358, 10, -4 },
              { 22477, 10, -4 },
              { 36869, 10, -4 },
              { 16198, 10, -4 },
              { -24093, 10, -4 },
              { -6192, 10, -4 },
              { -26121, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042D21EA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 543777, 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 { 5601, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10391435 84 17846224324217927101",
                  "10674148 151 10881684650238829276",
                  "11135926 11 17240491282253490361",
                  "11136131 41 18059021558000487607",
                  "11408170 132 10953464029671340838",
                  "11456790 92 16343418381531483898",
                  "13383668 362 17916857045723414096",
                  "13740195 50 17418366987824347674",
                  "13782708 43 18342748398690140441",
                  "14359421 15 18264203790278374235",
                  "14400156 413 15647350688399671310",
                  "14919807 6 12901540226839457658",
                  "15183329 4 12540699253450432445",
                  "15419008 91 14780120821323262308",
                  "15519825 34 18343301461781521890",
                  "16992727 255 10881399842003623223",
                  "16994733 274 7781518079547342837",
                  "1754908 1 17346882230585874962",
                  "1768 4 14764341635642609490",
                  "19303781 99 18269556204012072727",
                  "19304152 47 11815630657938214563",
                  "21095123 293 11312056556577214210",
                  "21585481 104 8790886303208881098",
                  "21792965 215 17416956413238106506",
                  "21792965 270 16486393509034755666",
                  "21987483 16 18268151044286840856",
                  "23389318 12 18187655747147834300",
                  "2747138 104 16415212147674310504",
                  "3711267 37 10663810884919640002",
                  "3986486 107 11097858484983649306",
                  "4353968 344 17095798811992081444",
                  "437795 160 18202841054904679170",
                  "4403749 210 17274823494223899957",
                  "508180 173 12613044919814348845",
                  "57634706 229 10952047866694071053",
                  "5874358 3 18334856142732716955",
                  "59682541 35 17275102825890337834",
                  "5969126 39 17967536748877302997",
                  "6201320 221 15286185192072548216",
                  "6201320 82 11242788385443885199",
                  "6703917 75 10375860871306118337",
                  "9689198 14 12463577257130484573",
                  "9953998 17 17203057296769050697",
                  "9962374 69 18259706710109639012"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 65452, 10, -2 },
                  { 3459, 10, -2 },
                  { 345, 10, -2 },
                  { 23, 10, -1 },
                  { 4188, 10, -2 },
                  { 32, 10, -2 },
                  { 51, 10, -2 },
                  { -3283, 10, -2 },
                  { 1605, 10, -2 },
                  { -658, 10, -2 },
                  { -18, 10, -2 },
                  { 15, 10, -2 },
                  { -7, 10, -2 },
                  { -445, 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 { 1349293, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3769, 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,
              212,
              20,
              85,
              92,
              285,
              5,
              12,
              99,
              320,
              124,
              51,
              27,
              104,
              97,
              298,
              200,
              70,
              293,
              109,
              88,
              160,
              38,
              149,
              290,
              231,
              68,
              271,
              303,
              194,
              322,
              18,
              267,
              243,
              183,
              144,
              233,
              222,
              176,
              283,
              91,
              83,
              325,
              140,
              306,
              311,
              316,
              294,
              132,
              103,
              77,
              154,
              163,
              324,
              227,
              230,
              142,
              116,
              48,
              332,
              84,
              96,
              32,
              129,
              234,
              138,
              117,
              94,
              52,
              37,
              274,
              93,
              191,
              225,
              257,
              23,
              273,
              57,
              195,
              112,
              101,
              247,
              106,
              237,
              279,
              81,
              173,
              315,
              7,
              115,
              50,
              58,
              143,
              304,
              228,
              171,
              119,
              238,
              90,
              235,
              184,
              39,
              146,
              108,
              333,
              289,
              105,
              208,
              8,
              219,
              202,
              313,
              79,
              272,
              180,
              223,
              305,
              153,
              244,
              199,
              263,
              216,
              309,
              162,
              278,
              121,
              330,
              67,
              288,
              86,
              245,
              21,
              145,
              256,
              158,
              226,
              218,
              110,
              270,
              56,
              198,
              214,
              213,
              317,
              312,
              135,
              134,
              295,
              204,
              276,
              268,
              26,
              299,
              331,
              205,
              11,
              127,
              13,
              14,
              187,
              73,
              157,
              217,
              240,
              9,
              102,
              203,
              232,
              261,
              156,
              259,
              286,
              177,
              281,
              55,
              139,
              155,
              301,
              152,
              181,
              224,
              258,
              43,
              251,
              190,
              189,
              275,
              128,
              166,
              209,
              308,
              107,
              265,
              95,
              327,
              287,
              75,
              186,
              120,
              61,
              113,
              297,
              78,
              53,
              170,
              241,
              193,
              206,
              211,
              10,
              136,
              196,
              179,
              54,
              326,
              296,
              89,
              31,
              114,
              207,
              63,
              255,
              172,
              82,
              165,
              319,
              269,
              141,
              151,
              35,
              125,
              16,
              164,
              185,
              147,
              197,
              24,
              71,
              252,
              260,
              291,
              292,
              250,
              215,
              100,
              130,
              123,
              280,
              314,
              41,
              174,
              201,
              44,
              28,
              59,
              254,
              178,
              321,
              229,
              253,
              126,
              60,
              46,
              302,
              42,
              262,
              159,
              64,
              282,
              210,
              188,
              318,
              284,
              150,
              29,
              49,
              329,
              2,
              17,
              148,
              182,
              249,
              167,
              133,
              221,
              74,
              328,
              246,
              131,
              15,
              47,
              300,
              220,
              40,
              45,
              87,
              307,
              76,
              111,
              118,
              22,
              192,
              62,
              242,
              323,
              65,
              248,
              161,
              3,
              168,
              30,
              137,
              19,
              25,
              175,
              310,
              266,
              122,
              4,
              34,
              33,
              69,
              264,
              169,
              277,
              36,
              72,
              239,
              66,
              6,
              236,
              80,
              98
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.08",
          "13 0.14",
          "15 0.66",
          "16 0.66",
          "17 0.18",
          "18 -0.14",
          "19 0.2",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 0.14",
          "26 0.04",
          "27 0.23",
          "29 -0.15",
          "3 -0.65",
          "30 -0.15",
          "32 -0.15",
          "33 -0.15",
          "4 -0.57",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.5",
          "53 0.15",
          "54 0.15",
          "55 0.5",
          "6 -0.57",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 0.06",
          "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 { 14, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 31 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 2 4 15 anion",
          "3 3 5 16 anion",
          "5 1 6 19 26 27 rings",
          "6 18 20 21 22 23 24 rings",
          "6 26 27 29 30 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}