PC-Compounds ::= {
  {
    id {
      id cid 57400246
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        17,
        18,
        5,
        17,
        47,
        15,
        16,
        18,
        7,
        8,
        25,
        9,
        10,
        17,
        26,
        11,
        27,
        28,
        12,
        29,
        30,
        15,
        31,
        32,
        16,
        33,
        34,
        13,
        35,
        36,
        14,
        37,
        38,
        14,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        19,
        20,
        21,
        22,
        48,
        23,
        49,
        24,
        50,
        24,
        51,
        52
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -17382, 10, -4 },
              { 41396, 10, -4 },
              { -25895, 10, -4 },
              { 19826, 10, -4 },
              { -38417, 10, -4 },
              { -4555, 10, -4 },
              { -49549, 10, -4 },
              { -36294, 10, -4 },
              { 2256, 10, -4 },
              { 514, 10, -3 },
              { -50724, 10, -4 },
              { -49058, 10, -4 },
              { -59615, 10, -4 },
              { -53629, 10, -4 },
              { 10705, 10, -4 },
              { 13293, 10, -4 },
              { -16468, 10, -4 },
              { 33733, 10, -4 },
              { 3995, 10, -3 },
              { 41969, 10, -4 },
              { 43854, 10, -4 },
              { 47891, 10, -4 },
              { 49777, 10, -4 },
              { 51796, 10, -4 },
              { -41104, 10, -4 },
              { -8369, 10, -4 },
              { -59149, 10, -4 },
              { -47947, 10, -4 },
              { -29507, 10, -4 },
              { -30972, 10, -4 },
              { -4765, 10, -4 },
              { 8958, 10, -4 },
              { 12105, 10, -4 },
              { -9, 10, -3 },
              { -40869, 10, -4 },
              { -55403, 10, -4 },
              { -57085, 10, -4 },
              { -46913, 10, -4 },
              { -69249, 10, -4 },
              { -61882, 10, -4 },
              { -45249, 10, -4 },
              { -61209, 10, -4 },
              { 16059, 10, -4 },
              { 4268, 10, -4 },
              { 7012, 10, -4 },
              { 20713, 10, -4 },
              { -2419, 10, -3 },
              { 38961, 10, -4 },
              { 4232, 10, -3 },
              { 49461, 10, -4 },
              { 52814, 10, -4 },
              { 56406, 10, -4 }
            },
            y {
              { 23349, 10, -4 },
              { 1889, 10, -3 },
              { 7572, 10, -4 },
              { 1077, 10, -3 },
              { 5015, 10, -4 },
              { 17461, 10, -4 },
              { 2404, 10, -4 },
              { -5734, 10, -4 },
              { 383, 10, -3 },
              { 28204, 10, -4 },
              { -12062, 10, -4 },
              { -12158, 10, -4 },
              { -20563, 10, -4 },
              { -24073, 10, -4 },
              { -98, 10, -4 },
              { 23547, 10, -4 },
              { 16551, 10, -4 },
              { 9792, 10, -4 },
              { -3154, 10, -4 },
              { -12476, 10, -4 },
              { -6126, 10, -4 },
              { -24773, 10, -4 },
              { -18423, 10, -4 },
              { -27746, 10, -4 },
              { 14318, 10, -4 },
              { 20629, 10, -4 },
              { 5588, 10, -4 },
              { 8849, 10, -4 },
              { -13537, 10, -4 },
              { -1073, 10, -4 },
              { -4268, 10, -4 },
              { 4453, 10, -4 },
              { 30579, 10, -4 },
              { 37531, 10, -4 },
              { -16678, 10, -4 },
              { -11926, 10, -4 },
              { -4778, 10, -4 },
              { -15927, 10, -4 },
              { -15523, 10, -4 },
              { -29949, 10, -4 },
              { -31012, 10, -4 },
              { -29601, 10, -4 },
              { -9367, 10, -4 },
              { -2039, 10, -4 },
              { 22157, 10, -4 },
              { 31193, 10, -4 },
              { 2512, 10, -4 },
              { -10261, 10, -4 },
              { 1064, 10, -4 },
              { -32033, 10, -4 },
              { -2074, 10, -3 },
              { -37321, 10, -4 }
            },
            z {
              { -8889, 10, -4 },
              { -7902, 10, -4 },
              { 5957, 10, -4 },
              { -3916, 10, -4 },
              { -864, 10, -4 },
              { 10385, 10, -4 },
              { 9333, 10, -4 },
              { -11573, 10, -4 },
              { 11952, 10, -4 },
              { 5363, 10, -4 },
              { 14107, 10, -4 },
              { -16936, 10, -4 },
              { 5044, 10, -4 },
              { -8535, 10, -4 },
              { -181, 10, -4 },
              { -6684, 10, -4 },
              { 1301, 10, -4 },
              { -4772, 10, -4 },
              { -1744, 10, -4 },
              { -11921, 10, -4 },
              { 11312, 10, -4 },
              { -9043, 10, -4 },
              { 14192, 10, -4 },
              { 4014, 10, -4 },
              { -605, 10, -3 },
              { 20188, 10, -4 },
              { 507, 10, -3 },
              { 18082, 10, -4 },
              { -7875, 10, -4 },
              { -19978, 10, -4 },
              { 14158, 10, -4 },
              { 20636, 10, -4 },
              { 13516, 10, -4 },
              { 294, 10, -3 },
              { 15392, 10, -4 },
              { 24034, 10, -4 },
              { -18029, 10, -4 },
              { -27018, 10, -4 },
              { 3565, 10, -4 },
              { 10257, 10, -4 },
              { -712, 10, -3 },
              { -14228, 10, -4 },
              { 1973, 10, -4 },
              { -8842, 10, -4 },
              { -15545, 10, -4 },
              { -921, 10, -3 },
              { 14591, 10, -4 },
              { -22128, 10, -4 },
              { 19317, 10, -4 },
              { -16966, 10, -4 },
              { 24358, 10, -4 },
              { 6256, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036BDBB600000001"
              },
              {
                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 { 544444, 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 { 30447, 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 16986044384096683441",
                  "10622 236 17752474370507349378",
                  "10670039 82 11819270023428807606",
                  "11069576 57 16807005430221978730",
                  "11089746 13 11386371460945044982",
                  "11796584 16 18266453222292720576",
                  "12107183 9 18201174174134833473",
                  "12390115 104 9583220786730728400",
                  "12422481 6 17417814989378272047",
                  "12596602 18 12319739185225038663",
                  "12633257 1 16128378241937361221",
                  "13782708 43 17822576109658708243",
                  "13955234 65 17983013654875220321",
                  "1420 369 18342458119035403186",
                  "14251740 57 18272373057880332078",
                  "14251751 18 18343294847246958450",
                  "14251764 30 18335142007609349531",
                  "14347332 77 18334012753079483825",
                  "14528608 73 10953459639206909867",
                  "14848178 5 18341604906401762631",
                  "14848178 96 8574712399122124086",
                  "14950920 106 16271637902123737210",
                  "14951699 99 12607400039664676858",
                  "15163728 17 11891330903090148601",
                  "15537594 2 18201728404554946783",
                  "17349148 13 18410582755654297202",
                  "17492 89 18339364050829255862",
                  "17857418 61 18413385432162813503",
                  "19377110 9 17917711339971225872",
                  "193927 3 18410577245290117678",
                  "1979834 28 16988574493316593231",
                  "19958102 18 17167861980555325139",
                  "20028762 73 18342176644154541182",
                  "20567600 234 11527947859597940099",
                  "20567600 247 18340204201887412603",
                  "20567600 9 7853585646567422866",
                  "20645477 70 18186809088728940104",
                  "21033648 29 13758087259882597683",
                  "21968339 14 15502670325456307206",
                  "22061861 79 17676204680303302075",
                  "22393880 68 17749095665542381853",
                  "22950370 63 18341900714132784857",
                  "23559900 14 17967540099167675120",
                  "2838139 119 11241962698695448543",
                  "3004659 81 18408046204004100158",
                  "312425 54 17346320349641655331",
                  "314194 84 18341053016157784209",
                  "34797466 226 16371290060138156461",
                  "44062 13 18262234392072101933",
                  "46194498 28 15865221132607554364",
                  "463206 1 18410577292424586067",
                  "474 4 8646506102333644357",
                  "5104073 3 18202285796858045865",
                  "513202 73 18334581253022136713",
                  "59682541 52 15575257831889451547",
                  "76465 3 18410851045123639412",
                  "7970288 3 18411415103131676563",
                  "88748 71 18411140259857985135"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 47221, 10, -2 },
                  { 1515, 10, -2 },
                  { 326, 10, -2 },
                  { 141, 10, -2 },
                  { 62, 10, -1 },
                  { 8, 10, -2 },
                  { -3, 10, -2 },
                  { -1456, 10, -2 },
                  { -25, 10, -2 },
                  { -139, 10, -2 },
                  { 27, 10, -2 },
                  { 4, 10, -1 },
                  { -4, 10, -1 },
                  { -93, 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 { 982093, 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 { 2636, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              104,
              89,
              127,
              65,
              149,
              58,
              59,
              67,
              70,
              54,
              32,
              160,
              163,
              88,
              119,
              63,
              12,
              118,
              62,
              94,
              139,
              146,
              22,
              175,
              140,
              151,
              47,
              44,
              111,
              105,
              82,
              3,
              71,
              158,
              117,
              19,
              17,
              157,
              75,
              125,
              35,
              36,
              165,
              177,
              113,
              150,
              84,
              124,
              173,
              142,
              55,
              69,
              109,
              155,
              131,
              53,
              159,
              27,
              132,
              129,
              141,
              14,
              114,
              134,
              156,
              122,
              38,
              100,
              74,
              116,
              78,
              168,
              50,
              128,
              83,
              11,
              72,
              68,
              179,
              28,
              166,
              61,
              76,
              130,
              115,
              7,
              152,
              56,
              16,
              24,
              81,
              106,
              169,
              87,
              148,
              136,
              46,
              25,
              102,
              170,
              86,
              137,
              33,
              15,
              64,
              80,
              10,
              43,
              97,
              2,
              176,
              51,
              66,
              108,
              99,
              20,
              164,
              40,
              167,
              42,
              120,
              161,
              29,
              107,
              162,
              85,
              144,
              45,
              5,
              95,
              34,
              4,
              31,
              121,
              23,
              138,
              101,
              171,
              147,
              57,
              110,
              77,
              153,
              126,
              13,
              21,
              112,
              154,
              6,
              133,
              91,
              79,
              98,
              93,
              60,
              73,
              18,
              41,
              90,
              123,
              143,
              37,
              30,
              92,
              174,
              172,
              145,
              8,
              96,
              103,
              135,
              52,
              9,
              39,
              178,
              48,
              49,
              26
            }
          }
        }
      }
    },
    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 {
          "22",
          "1 -0.57",
          "15 0.3",
          "16 0.3",
          "17 0.57",
          "18 0.54",
          "19 0.09",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "3 -0.73",
          "4 -0.66",
          "47 0.37",
          "48 0.15",
          "49 0.15",
          "5 0.3",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 0.06"
        }
      },
      {
        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 { 76, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "6 19 20 21 22 23 24 rings",
          "6 4 6 9 10 15 16 rings",
          "7 5 7 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}