PC-Compounds ::= {
  {
    id {
      id cid 60193800
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        39
      },
      aid2 {
        22,
        69,
        21,
        24,
        35,
        36,
        37,
        38,
        34,
        39,
        11,
        16,
        21,
        17,
        18,
        24,
        15,
        20,
        27,
        11,
        12,
        13,
        14,
        40,
        41,
        15,
        19,
        17,
        42,
        43,
        18,
        44,
        45,
        16,
        22,
        46,
        47,
        48,
        49,
        50,
        20,
        25,
        28,
        23,
        51,
        52,
        29,
        30,
        53,
        26,
        33,
        54,
        31,
        32,
        55,
        56,
        57,
        58,
        34,
        59,
        35,
        60,
        61,
        36,
        62,
        63,
        37,
        64,
        65,
        38,
        66,
        67,
        34,
        68,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      order {
        single,
        single,
        double,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 7,
        top 22,
        bottom 15,
        below 46,
        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
        },
        conformers {
          {
            x {
              { -49213, 10, -4 },
              { -4548, 10, -3 },
              { 35214, 10, -4 },
              { -57085, 10, -4 },
              { 69301, 10, -4 },
              { 22624, 10, -4 },
              { -25755, 10, -4 },
              { 19524, 10, -4 },
              { -15108, 10, -4 },
              { -308, 10, -4 },
              { -13474, 10, -4 },
              { -2978, 10, -4 },
              { 3897, 10, -4 },
              { 10897, 10, -4 },
              { -15801, 10, -4 },
              { -28616, 10, -4 },
              { 9094, 10, -4 },
              { 15496, 10, -4 },
              { 586, 10, -3 },
              { -2031, 10, -4 },
              { -35298, 10, -4 },
              { -35532, 10, -4 },
              { -32751, 10, -4 },
              { 32077, 10, -4 },
              { 19772, 10, -4 },
              { 42214, 10, -4 },
              { -26422, 10, -4 },
              { 328, 10, -3 },
              { -38592, 10, -4 },
              { -38296, 10, -4 },
              { 49792, 10, -4 },
              { 51715, 10, -4 },
              { 25227, 10, -4 },
              { 17084, 10, -4 },
              { -53674, 10, -4 },
              { -5341, 10, -3 },
              { 60546, 10, -4 },
              { 62462, 10, -4 },
              { 13749, 10, -4 },
              { -1479, 10, -3 },
              { -12582, 10, -4 },
              { 11894, 10, -4 },
              { -4447, 10, -4 },
              { 7564, 10, -4 },
              { 19675, 10, -4 },
              { -35292, 10, -4 },
              { 1117, 10, -4 },
              { 1287, 10, -3 },
              { 23421, 10, -4 },
              { 7474, 10, -4 },
              { -31266, 10, -4 },
              { -35026, 10, -4 },
              { -22052, 10, -4 },
              { 26375, 10, -4 },
              { 3725, 10, -3 },
              { -2486, 10, -3 },
              { -35682, 10, -4 },
              { -27064, 10, -4 },
              { -3507, 10, -4 },
              { -36231, 10, -4 },
              { -33894, 10, -4 },
              { -33689, 10, -4 },
              { -35617, 10, -4 },
              { 43043, 10, -4 },
              { 547, 10, -2 },
              { 56748, 10, -4 },
              { 46269, 10, -4 },
              { 35953, 10, -4 },
              { -53438, 10, -4 },
              { -57163, 10, -4 },
              { -59051, 10, -4 },
              { -59038, 10, -4 },
              { -56641, 10, -4 },
              { 5619, 10, -3 },
              { 66576, 10, -4 },
              { 69896, 10, -4 },
              { 5856, 10, -3 },
              { 1984, 10, -3 },
              { 8787, 10, -4 },
              { 662, 10, -3 }
            },
            y {
              { 11299, 10, -4 },
              { -6152, 10, -4 },
              { -30585, 10, -4 },
              { -40877, 10, -4 },
              { -24649, 10, -4 },
              { 62948, 10, -4 },
              { -2551, 10, -4 },
              { -22218, 10, -4 },
              { 32933, 10, -4 },
              { -714, 10, -4 },
              { -766, 10, -3 },
              { 14215, 10, -4 },
              { -6525, 10, -4 },
              { -3491, 10, -4 },
              { 19382, 10, -4 },
              { 1189, 10, -3 },
              { -20896, 10, -4 },
              { -18072, 10, -4 },
              { 25262, 10, -4 },
              { 36804, 10, -4 },
              { -10554, 10, -4 },
              { 14637, 10, -4 },
              { -25346, 10, -4 },
              { -2716, 10, -3 },
              { 26695, 10, -4 },
              { -28249, 10, -4 },
              { 41967, 10, -4 },
              { 4958, 10, -3 },
              { -32049, 10, -4 },
              { -31486, 10, -4 },
              { -15059, 10, -4 },
              { -3997, 10, -3 },
              { 39406, 10, -4 },
              { 5068, 10, -3 },
              { -34078, 10, -4 },
              { -33389, 10, -4 },
              { -13394, 10, -4 },
              { -36683, 10, -4 },
              { 74109, 10, -4 },
              { -5398, 10, -4 },
              { -18479, 10, -4 },
              { -321, 10, -4 },
              { -6016, 10, -4 },
              { -612, 10, -4 },
              { 2689, 10, -4 },
              { 14773, 10, -4 },
              { -27932, 10, -4 },
              { -23856, 10, -4 },
              { -18857, 10, -4 },
              { -24776, 10, -4 },
              { 8766, 10, -4 },
              { 25175, 10, -4 },
              { -27296, 10, -4 },
              { 18075, 10, -4 },
              { -30842, 10, -4 },
              { 4912, 10, -3 },
              { 36576, 10, -4 },
              { 47174, 10, -4 },
              { 58008, 10, -4 },
              { -26414, 10, -4 },
              { -4192, 10, -3 },
              { -41371, 10, -4 },
              { -25517, 10, -4 },
              { -6437, 10, -4 },
              { -15099, 10, -4 },
              { -42257, 10, -4 },
              { -48994, 10, -4 },
              { 40384, 10, -4 },
              { 13059, 10, -4 },
              { -40199, 10, -4 },
              { -24537, 10, -4 },
              { -24015, 10, -4 },
              { -39151, 10, -4 },
              { -11989, 10, -4 },
              { -4525, 10, -4 },
              { -44727, 10, -4 },
              { -35892, 10, -4 },
              { 83038, 10, -4 },
              { 75502, 10, -4 },
              { 73444, 10, -4 }
            },
            z {
              { 15978, 10, -4 },
              { -9485, 10, -4 },
              { -14141, 10, -4 },
              { -4913, 10, -4 },
              { -1028, 10, -4 },
              { -6722, 10, -4 },
              { 229, 10, -3 },
              { 813, 10, -4 },
              { 1052, 10, -4 },
              { 3748, 10, -4 },
              { 8833, 10, -4 },
              { 2351, 10, -4 },
              { -10045, 10, -4 },
              { 14175, 10, -4 },
              { 2602, 10, -4 },
              { 3927, 10, -4 },
              { -934, 10, -3 },
              { 14283, 10, -4 },
              { -107, 10, -4 },
              { -674, 10, -4 },
              { -4078, 10, -4 },
              { 17277, 10, -4 },
              { -4248, 10, -4 },
              { -2711, 10, -4 },
              { -2099, 10, -4 },
              { 8306, 10, -4 },
              { 489, 10, -4 },
              { -2826, 10, -4 },
              { 8184, 10, -4 },
              { -17101, 10, -4 },
              { 9795, 10, -4 },
              { 5863, 10, -4 },
              { -4273, 10, -4 },
              { -4584, 10, -4 },
              { 7147, 10, -4 },
              { -1648, 10, -3 },
              { -883, 10, -4 },
              { -445, 10, -3 },
              { -6927, 10, -4 },
              { 19503, 10, -4 },
              { 8552, 10, -4 },
              { -1431, 10, -3 },
              { -17152, 10, -4 },
              { 24228, 10, -4 },
              { 12068, 10, -4 },
              { -4284, 10, -4 },
              { -678, 10, -3 },
              { -19182, 10, -4 },
              { 21693, 10, -4 },
              { 17547, 10, -4 },
              { 25473, 10, -4 },
              { 2016, 10, -3 },
              { -4879, 10, -4 },
              { -2074, 10, -4 },
              { 17675, 10, -4 },
              { -7631, 10, -4 },
              { -152, 10, -3 },
              { 10077, 10, -4 },
              { -3042, 10, -4 },
              { 17279, 10, -4 },
              { 9179, 10, -4 },
              { -18385, 10, -4 },
              { -25897, 10, -4 },
              { 9589, 10, -4 },
              { 19613, 10, -4 },
              { 15352, 10, -4 },
              { 2853, 10, -4 },
              { -5762, 10, -4 },
              { 24557, 10, -4 },
              { 15526, 10, -4 },
              { 7615, 10, -4 },
              { -16713, 10, -4 },
              { -25218, 10, -4 },
              { -10842, 10, -4 },
              { 1313, 10, -4 },
              { -4579, 10, -4 },
              { -1464, 10, -3 },
              { -8686, 10, -4 },
              { 2738, 10, -4 },
              { -15216, 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 "03967C0800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 1118781, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 71228, 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 {
                  "10290309 65 17115229161960293664",
                  "10319688 45 18266736870691545114",
                  "10411042 1 18410855477519898099",
                  "10675989 125 17906171012092224276",
                  "10940486 97 18271807887164918807",
                  "11062273 19 18267297810853518933",
                  "11135609 187 17617658100407962689",
                  "11135926 11 17905885134963815703",
                  "11488393 25 18192433202110699443",
                  "11763715 3 18336562521014249990",
                  "12660671 118 18056773236977657223",
                  "12788726 201 17901693482905615310",
                  "13540713 5 18128547136184061147",
                  "1361 2 18194679509167342368",
                  "13757389 114 18051416171355415244",
                  "13911987 19 17468461634854861565",
                  "14068700 675 18059281141718429911",
                  "14394314 77 18194124015208568739",
                  "14790565 3 17040916465596075040",
                  "14856354 85 18339645516858258702",
                  "15198563 99 18339359652609230886",
                  "15200665 1 17832988247980593074",
                  "15400415 2 17112971865501690164",
                  "15684970 41 18193302782332358083",
                  "15876981 60 18262244305136053446",
                  "15927050 60 17475517656421124670",
                  "17686467 74 18341886391076768922",
                  "18393751 57 17548143225076116257",
                  "19311894 1 18265330603857222563",
                  "20101258 96 18409737231059745363",
                  "21133410 127 15592746316866553476",
                  "21133410 32 16082520901266463914",
                  "21796203 349 17903960766065815297",
                  "21927370 108 18409459067550721482",
                  "23559900 14 18340471357839018067",
                  "255183 313 17839473193757969449",
                  "255183 451 18341608278321056935",
                  "3178227 256 17399242336105589065",
                  "3418910 222 18409451384950629786",
                  "3504750 166 17684634447576988514",
                  "4280585 95 18338505353100761794",
                  "45266715 3 17834967742942269852",
                  "5265222 85 17042614111148532118",
                  "550186 72 18410573947346195196",
                  "563151 97 17906746052732310401",
                  "57527452 28 15983947421210441775",
                  "6058803 2 18200043979223388025",
                  "6669772 16 17690001562635451628",
                  "6673363 416 18338250297871097110",
                  "6700243 42 17842868580201828142",
                  "70251023 43 18337106886248152843",
                  "9896288 288 17614853906968467058",
                  "9981440 41 17039512388745647984"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 75244, 10, -2 },
                  { 1235, 10, -2 },
                  { 1009, 10, -2 },
                  { 128, 10, -2 },
                  { 596, 10, -2 },
                  { 1807, 10, -2 },
                  { 5, 10, -2 },
                  { -2202, 10, -2 },
                  { -48, 10, -2 },
                  { 484, 10, -2 },
                  { -287, 10, -2 },
                  { -92, 10, -2 },
                  { -73, 10, -2 },
                  { -231, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1624001, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 4075, 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,
              31,
              14,
              38,
              25,
              28,
              2,
              26,
              8,
              9,
              18,
              22,
              13,
              30,
              3,
              7,
              37,
              5,
              34,
              23,
              29,
              19,
              20,
              33,
              10,
              16,
              21,
              24,
              32,
              4,
              17,
              27,
              6,
              11,
              36,
              35,
              15,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "36",
          "1 -0.68",
          "10 0.18",
          "11 0.3",
          "12 -0.18",
          "15 -0.33",
          "16 0.48",
          "17 0.3",
          "18 0.3",
          "2 -0.57",
          "20 -0.15",
          "21 0.57",
          "22 0.28",
          "23 0.06",
          "24 0.57",
          "25 -0.15",
          "26 0.06",
          "27 0.26",
          "28 -0.15",
          "3 -0.57",
          "33 -0.15",
          "34 0.08",
          "35 0.28",
          "36 0.28",
          "37 0.28",
          "38 0.28",
          "39 0.28",
          "4 -0.56",
          "5 -0.56",
          "54 0.15",
          "59 0.15",
          "6 -0.36",
          "68 0.15",
          "69 0.4",
          "7 -0.66",
          "8 -0.66",
          "9 0.05"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 1, 10, 1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "14",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 9 cation",
          "5 9 12 15 19 20 rings",
          "6 19 20 25 28 33 34 rings",
          "6 4 23 29 30 35 36 rings",
          "6 5 26 31 32 37 38 rings",
          "6 7 10 11 12 15 16 rings",
          "6 8 10 13 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}