PC-Compounds ::= {
  {
    id {
      id cid 71304779
    },
    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
      },
      element {
        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,
        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
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29
      },
      aid2 {
        13,
        15,
        46,
        7,
        10,
        13,
        5,
        6,
        13,
        17,
        44,
        16,
        8,
        12,
        30,
        9,
        31,
        32,
        11,
        33,
        34,
        11,
        35,
        36,
        37,
        38,
        14,
        39,
        40,
        41,
        42,
        43,
        16,
        18,
        19,
        17,
        45,
        20,
        22,
        21,
        23,
        24,
        47,
        25,
        48,
        26,
        49,
        27,
        50,
        28,
        51,
        29,
        52,
        28,
        53,
        29,
        54,
        55,
        56
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 12,
        below 30,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -22361, 10, -4 },
              { 28587, 10, -4 },
              { -35918, 10, -4 },
              { -13559, 10, -4 },
              { -13832, 10, -4 },
              { -706, 10, -4 },
              { -48711, 10, -4 },
              { -5652, 10, -3 },
              { -57956, 10, -4 },
              { -36621, 10, -4 },
              { -4428, 10, -3 },
              { -56914, 10, -4 },
              { -24142, 10, -4 },
              { -4926, 10, -3 },
              { 21991, 10, -4 },
              { 7038, 10, -4 },
              { -603, 10, -4 },
              { 281, 10, -2 },
              { 28256, 10, -4 },
              { 41863, 10, -4 },
              { 32241, 10, -4 },
              { 19738, 10, -4 },
              { 29809, 10, -4 },
              { 47265, 10, -4 },
              { 3778, 10, -3 },
              { 25137, 10, -4 },
              { 35347, 10, -4 },
              { 38901, 10, -4 },
              { 39332, 10, -4 },
              { -46548, 10, -4 },
              { -66418, 10, -4 },
              { -51188, 10, -4 },
              { -64421, 10, -4 },
              { -62792, 10, -4 },
              { -26561, 10, -4 },
              { -41505, 10, -4 },
              { -45426, 10, -4 },
              { -38438, 10, -4 },
              { -59748, 10, -4 },
              { -66238, 10, -4 },
              { -45844, 10, -4 },
              { -55726, 10, -4 },
              { -40581, 10, -4 },
              { -2251, 10, -3 },
              { 2644, 10, -4 },
              { 37363, 10, -4 },
              { 4864, 10, -3 },
              { 30886, 10, -4 },
              { 8993, 10, -4 },
              { 26615, 10, -4 },
              { 57982, 10, -4 },
              { 40805, 10, -4 },
              { 18631, 10, -4 },
              { 36514, 10, -4 },
              { 43106, 10, -4 },
              { 43616, 10, -4 }
            },
            y {
              { -16871, 10, -4 },
              { -2077, 10, -4 },
              { -121, 10, -4 },
              { -3352, 10, -4 },
              { 98, 10, -3 },
              { -4738, 10, -4 },
              { -6613, 10, -4 },
              { 1551, 10, -4 },
              { 16203, 10, -4 },
              { 14161, 10, -4 },
              { 22244, 10, -4 },
              { -9431, 10, -4 },
              { -7297, 10, -4 },
              { -18231, 10, -4 },
              { -547, 10, -4 },
              { -849, 10, -4 },
              { 2628, 10, -4 },
              { 13017, 10, -4 },
              { -12438, 10, -4 },
              { 15186, 10, -4 },
              { -10416, 10, -4 },
              { 22844, 10, -4 },
              { -24974, 10, -4 },
              { 27183, 10, -4 },
              { -20933, 10, -4 },
              { 3484, 10, -3 },
              { -35491, 10, -4 },
              { 3701, 10, -3 },
              { -3347, 10, -3 },
              { -16336, 10, -4 },
              { -2845, 10, -4 },
              { 1082, 10, -4 },
              { 1713, 10, -3 },
              { 21781, 10, -4 },
              { 18352, 10, -4 },
              { 14902, 10, -4 },
              { 32587, 10, -4 },
              { 22559, 10, -4 },
              { -177, 10, -4 },
              { -1449, 10, -3 },
              { -27446, 10, -4 },
              { -21062, 10, -4 },
              { -13092, 10, -4 },
              { 2198, 10, -4 },
              { 5991, 10, -4 },
              { -6114, 10, -4 },
              { 7707, 10, -4 },
              { -938, 10, -4 },
              { 21549, 10, -4 },
              { -26834, 10, -4 },
              { 28868, 10, -4 },
              { -19387, 10, -4 },
              { 4249, 10, -3 },
              { -45266, 10, -4 },
              { 46347, 10, -4 },
              { -41666, 10, -4 }
            },
            z {
              { -11267, 10, -4 },
              { 21544, 10, -4 },
              { -1853, 10, -4 },
              { 431, 10, -3 },
              { 18334, 10, -4 },
              { -434, 10, -4 },
              { -5292, 10, -4 },
              { -15668, 10, -4 },
              { -11666, 10, -4 },
              { 1737, 10, -4 },
              { -8727, 10, -4 },
              { 7322, 10, -4 },
              { -385, 10, -3 },
              { 16989, 10, -4 },
              { 8433, 10, -4 },
              { 9987, 10, -4 },
              { 2154, 10, -3 },
              { 319, 10, -3 },
              { 174, 10, -4 },
              { 3849, 10, -4 },
              { -1304, 10, -3 },
              { -2105, 10, -4 },
              { 6087, 10, -4 },
              { -787, 10, -4 },
              { -20341, 10, -4 },
              { -6742, 10, -4 },
              { -1213, 10, -4 },
              { -6083, 10, -4 },
              { -14428, 10, -4 },
              { -9907, 10, -4 },
              { -17358, 10, -4 },
              { -25255, 10, -4 },
              { -2866, 10, -4 },
              { -19764, 10, -4 },
              { 2692, 10, -4 },
              { 11512, 10, -4 },
              { -5302, 10, -4 },
              { -18011, 10, -4 },
              { 12452, 10, -4 },
              { 454, 10, -3 },
              { 12164, 10, -4 },
              { 25362, 10, -4 },
              { 21211, 10, -4 },
              { 23443, 10, -4 },
              { 31265, 10, -4 },
              { 20498, 10, -4 },
              { 7862, 10, -4 },
              { -18153, 10, -4 },
              { -2856, 10, -4 },
              { 16305, 10, -4 },
              { -29, 10, -3 },
              { -30657, 10, -4 },
              { -1088, 10, -3 },
              { 3374, 10, -4 },
              { -9699, 10, -4 },
              { -20121, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0440064B00000001"
              },
              {
                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 { 1051628, 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 { 55867, 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 {
                  "10369192 42 18044658848107173948",
                  "10721379 63 18342186553070458092",
                  "11069576 57 17704073954430260846",
                  "11513181 2 18413100667526095645",
                  "12633046 712 17825982254246017746",
                  "12730499 353 18263935491247282490",
                  "12788726 201 17396150041120106674",
                  "13009979 54 17559129678841930154",
                  "13761468 95 16166144447380547140",
                  "14863182 85 17561078112568609370",
                  "15131766 46 18056496156280524161",
                  "15163728 17 17970642998227282676",
                  "15357212 105 18189640318413104005",
                  "15664445 248 18265609888743562018",
                  "15799311 1 16630535063519383815",
                  "16989378 47 17559416690210795038",
                  "17349148 13 16630525094731503671",
                  "17818456 19 17487348040257439113",
                  "17844677 252 18408605842790865723",
                  "1813 80 18128543656907539078",
                  "21304303 282 17194855180480959412",
                  "21860390 5 18334012813394117196",
                  "23522609 53 17774178885180501737",
                  "23559900 14 18410290268407819763",
                  "244849 19 17968396605154755650",
                  "25147074 1 17488485021322050842",
                  "3004659 81 17917143901444703006",
                  "312425 83 18410568483725814645",
                  "340366 18 18272360928412770807",
                  "34797466 226 18334853940189655183",
                  "376196 1 18044651147283676344",
                  "4017518 198 17987808548918375580",
                  "460360 51 17917437475760687065",
                  "46194498 28 18409449189204295284",
                  "5081480 168 18193584210211796588",
                  "5104073 3 17313373540156512737",
                  "513532 50 18040435499390158606",
                  "5281201 14 18410576167306151925",
                  "57724786 102 18341901766600284449",
                  "59755656 215 18408885161689297580",
                  "633830 44 18261943082015681631",
                  "90127 26 18260550013710168611",
                  "9658208 31 17023193708212957459"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56514, 10, -2 },
                  { 1351, 10, -2 },
                  { 412, 10, -2 },
                  { 173, 10, -2 },
                  { 1782, 10, -2 },
                  { 87, 10, -2 },
                  { -33, 10, -2 },
                  { 82, 10, -2 },
                  { 364, 10, -2 },
                  { -715, 10, -2 },
                  { 145, 10, -2 },
                  { 22, 10, -2 },
                  { -66, 10, -2 },
                  { 209, 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 { 1206697, 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 { 3105, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              4,
              24,
              130,
              153,
              141,
              162,
              118,
              116,
              151,
              139,
              6,
              144,
              35,
              30,
              62,
              54,
              20,
              101,
              150,
              122,
              131,
              7,
              98,
              3,
              127,
              60,
              32,
              10,
              37,
              140,
              106,
              99,
              85,
              57,
              77,
              111,
              120,
              64,
              9,
              26,
              49,
              17,
              44,
              34,
              102,
              50,
              39,
              12,
              145,
              43,
              96,
              128,
              29,
              109,
              149,
              41,
              33,
              55,
              13,
              161,
              112,
              67,
              92,
              105,
              72,
              143,
              8,
              83,
              2,
              69,
              94,
              56,
              108,
              152,
              126,
              137,
              129,
              81,
              68,
              48,
              155,
              136,
              157,
              58,
              65,
              164,
              135,
              97,
              154,
              66,
              51,
              165,
              19,
              123,
              61,
              132,
              103,
              167,
              148,
              146,
              166,
              87,
              160,
              59,
              91,
              88,
              73,
              90,
              70,
              11,
              23,
              71,
              134,
              76,
              113,
              159,
              16,
              28,
              5,
              133,
              25,
              115,
              21,
              104,
              125,
              84,
              95,
              53,
              82,
              121,
              107,
              45,
              47,
              31,
              40,
              79,
              80,
              78,
              100,
              124,
              168,
              42,
              117,
              74,
              138,
              110,
              52,
              46,
              36,
              142,
              63,
              18,
              163,
              114,
              93,
              27,
              147,
              14,
              75,
              15,
              38,
              156,
              89,
              158,
              86,
              22,
              119
            }
          }
        }
      }
    },
    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 {
          "37",
          "1 -0.57",
          "10 0.3",
          "13 0.64",
          "15 0.75",
          "16 0.11",
          "17 0.18",
          "18 -0.14",
          "19 -0.14",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.66",
          "4 0.82",
          "44 0.45",
          "45 0.15",
          "46 0.4",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.19",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.71",
          "7 0.3"
        }
      },
      {
        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 { 72, 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 {
          "11",
          "1 1 acceptor",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "5 4 5 6 16 17 rings",
          "6 18 20 22 24 26 28 rings",
          "6 19 21 23 25 27 29 rings",
          "6 3 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}