PC-Compounds ::= {
  {
    id {
      id cid 58505479
    },
    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
      },
      element {
        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,
        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 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27
      },
      aid2 {
        16,
        17,
        18,
        21,
        8,
        8,
        15,
        17,
        41,
        16,
        19,
        42,
        28,
        10,
        11,
        15,
        29,
        12,
        30,
        31,
        13,
        32,
        33,
        14,
        34,
        35,
        14,
        36,
        37,
        38,
        39,
        16,
        40,
        18,
        20,
        43,
        44,
        45,
        22,
        46,
        22,
        23,
        47,
        24,
        25,
        26,
        48,
        27,
        49,
        28,
        50,
        28,
        51
      },
      order {
        double,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 6,
        top 9,
        bottom 16,
        below 40,
        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
        },
        conformers {
          {
            x {
              { 32321, 10, -4 },
              { 23731, 10, -4 },
              { -7676, 10, -4 },
              { -74471, 10, -4 },
              { -60039, 10, -4 },
              { 18941, 10, -4 },
              { 48028, 10, -4 },
              { -62673, 10, -4 },
              { 33714, 10, -4 },
              { 28519, 10, -4 },
              { 48216, 10, -4 },
              { 30078, 10, -4 },
              { 49742, 10, -4 },
              { 44488, 10, -4 },
              { 32543, 10, -4 },
              { 37307, 10, -4 },
              { 15597, 10, -4 },
              { 1078, 10, -4 },
              { 54575, 10, -4 },
              { -5658, 10, -4 },
              { -20137, 10, -4 },
              { -19437, 10, -4 },
              { -30954, 10, -4 },
              { -4415, 10, -3 },
              { -28268, 10, -4 },
              { -54661, 10, -4 },
              { -38778, 10, -4 },
              { -51974, 10, -4 },
              { 27516, 10, -4 },
              { 33962, 10, -4 },
              { 17924, 10, -4 },
              { 51674, 10, -4 },
              { 54843, 10, -4 },
              { 23493, 10, -4 },
              { 26862, 10, -4 },
              { 60295, 10, -4 },
              { 44301, 10, -4 },
              { 45111, 10, -4 },
              { 50854, 10, -4 },
              { 38571, 10, -4 },
              { 11481, 10, -4 },
              { 51825, 10, -4 },
              { 62922, 10, -4 },
              { 58345, 10, -4 },
              { 47614, 10, -4 },
              { -124, 10, -3 },
              { -27708, 10, -4 },
              { -46564, 10, -4 },
              { -18124, 10, -4 },
              { -64815, 10, -4 },
              { -36314, 10, -4 }
            },
            y {
              { -2487, 10, -4 },
              { -27316, 10, -4 },
              { -1204, 10, -3 },
              { 13587, 10, -4 },
              { 28838, 10, -4 },
              { -6376, 10, -4 },
              { -15321, 10, -4 },
              { 17501, 10, -4 },
              { 13103, 10, -4 },
              { 17667, 10, -4 },
              { 17645, 10, -4 },
              { 32739, 10, -4 },
              { 32718, 10, -4 },
              { 37229, 10, -4 },
              { -2059, 10, -4 },
              { -6544, 10, -4 },
              { -18846, 10, -4 },
              { -21692, 10, -4 },
              { -20711, 10, -4 },
              { -32758, 10, -4 },
              { -16997, 10, -4 },
              { -29708, 10, -4 },
              { -8221, 10, -4 },
              { -12346, 10, -4 },
              { 4429, 10, -4 },
              { -3821, 10, -4 },
              { 12956, 10, -4 },
              { 8831, 10, -4 },
              { 17928, 10, -4 },
              { 12465, 10, -4 },
              { 15134, 10, -4 },
              { 15133, 10, -4 },
              { 12438, 10, -4 },
              { 37995, 10, -4 },
              { 35542, 10, -4 },
              { 35507, 10, -4 },
              { 37973, 10, -4 },
              { 48143, 10, -4 },
              { 33101, 10, -4 },
              { -687, 10, -3 },
              { -266, 10, -4 },
              { -17868, 10, -4 },
              { -14148, 10, -4 },
              { -30673, 10, -4 },
              { -21285, 10, -4 },
              { -419, 10, -2 },
              { -36109, 10, -4 },
              { -22139, 10, -4 },
              { 8003, 10, -4 },
              { -7368, 10, -4 },
              { 22738, 10, -4 }
            },
            z {
              { 24535, 10, -4 },
              { -10102, 10, -4 },
              { -3987, 10, -4 },
              { 5798, 10, -4 },
              { 12205, 10, -4 },
              { -1343, 10, -4 },
              { 13262, 10, -4 },
              { 7517, 10, -4 },
              { -1105, 10, -4 },
              { -14805, 10, -4 },
              { 1029, 10, -4 },
              { -1669, 10, -3 },
              { -88, 10, -3 },
              { -14474, 10, -4 },
              { 33, 10, -3 },
              { 14056, 10, -4 },
              { -6503, 10, -4 },
              { -7846, 10, -4 },
              { 24952, 10, -4 },
              { -12471, 10, -4 },
              { -6173, 10, -4 },
              { -11385, 10, -4 },
              { -2696, 10, -4 },
              { -4546, 10, -4 },
              { 2531, 10, -4 },
              { -117, 10, -3 },
              { 5907, 10, -4 },
              { 4056, 10, -4 },
              { 6595, 10, -4 },
              { -22793, 10, -4 },
              { -1601, 10, -3 },
              { 11118, 10, -4 },
              { -6004, 10, -4 },
              { -9664, 10, -4 },
              { -26784, 10, -4 },
              { 95, 10, -4 },
              { 7065, 10, -4 },
              { -15235, 10, -4 },
              { -22397, 10, -4 },
              { -7476, 10, -4 },
              { 1875, 10, -4 },
              { 4196, 10, -4 },
              { 27539, 10, -4 },
              { 22526, 10, -4 },
              { 33358, 10, -4 },
              { -16171, 10, -4 },
              { -14113, 10, -4 },
              { -8595, 10, -4 },
              { 4119, 10, -4 },
              { -2744, 10, -4 },
              { 9957, 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 "037CB90700000001"
              },
              {
                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 { 522884, 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 { 55905, 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 {
                  "100830 2 18265627643869715365",
                  "10439779 11 18199178667292795808",
                  "10483366 6 18268174006279154310",
                  "11297750 10 17409648745670485086",
                  "1200032 147 18336564779776468872",
                  "12107183 9 18337663136232356074",
                  "12107698 1 18041555836961379880",
                  "12128747 34 16083593844584521255",
                  "12403259 118 18411978062065149675",
                  "12422481 6 18040711433875447261",
                  "12596602 18 17968089872003151027",
                  "12633257 1 18335129886916228350",
                  "12788726 201 17907007735666680559",
                  "13540713 5 18266446788848787070",
                  "13617811 41 18201433650342100377",
                  "13726171 33 18127989700024889945",
                  "13785724 45 18121495748835294978",
                  "13965767 371 18260546757792688508",
                  "14117953 113 18269556035595712333",
                  "14251764 75 18337963414248970773",
                  "14294032 229 17845660390707069503",
                  "14739800 52 17984124136118014960",
                  "14790565 3 18341338902203623085",
                  "14950920 106 17748826319642992867",
                  "15238133 3 18131343120822391602",
                  "15297060 5 17987815123358322728",
                  "15342168 16 18413111662853122639",
                  "15475509 8 18339931429400940014",
                  "16992787 43 17821446881863769448",
                  "17810953 82 18411426098094545109",
                  "20511986 3 18263913509362549060",
                  "20642791 268 18192971907711888050",
                  "20715895 44 18269836407219183393",
                  "20721686 146 17631720665480635504",
                  "21302155 148 18340494477394368573",
                  "21796203 349 17169802546096552490",
                  "21864079 5 18339084920583247630",
                  "22149856 69 17846233133581506171",
                  "22849341 161 18187918440438300410",
                  "23559900 14 17988373554674197223",
                  "245318 6 18263099836730501405",
                  "249057 25 18268411568661468959",
                  "25147074 1 18267007544026401982",
                  "2748736 6 18343015559189764733",
                  "34797466 226 14979949273301543089",
                  "3680242 22 18407762525477382785",
                  "38570 142 17970080031304800412",
                  "4408954 64 16812353337970611627",
                  "4516262 110 17970055863275964556",
                  "5104073 3 18187088381804567171",
                  "54076057 255 18188229623640442718",
                  "57724786 102 18335699464162124590",
                  "6034566 193 18198926840870474569",
                  "6058803 2 18121202432644103958",
                  "6176135 31 18124601873399725481",
                  "6371009 1 18270102553299365637",
                  "7064713 232 18343295964181041917",
                  "7808743 9 18198907096277956790",
                  "86090 222 15575278657906159491",
                  "9849439 229 18272087223247896503"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53194, 10, -2 },
                  { 1599, 10, -2 },
                  { 45, 10, -1 },
                  { 169, 10, -2 },
                  { 1642, 10, -2 },
                  { 137, 10, -2 },
                  { -69, 10, -2 },
                  { 1245, 10, -2 },
                  { -642, 10, -2 },
                  { -346, 10, -2 },
                  { 147, 10, -2 },
                  { -229, 10, -2 },
                  { -42, 10, -2 },
                  { -532, 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 { 113213, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2949, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              43,
              31,
              37,
              29,
              17,
              41,
              47,
              44,
              13,
              12,
              22,
              57,
              25,
              23,
              53,
              40,
              10,
              48,
              5,
              34,
              20,
              50,
              2,
              26,
              8,
              46,
              16,
              18,
              33,
              39,
              32,
              51,
              4,
              36,
              21,
              28,
              15,
              35,
              3,
              55,
              9,
              52,
              42,
              19,
              30,
              45,
              7,
              56,
              14,
              11,
              38,
              6,
              49,
              27,
              54,
              24
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.57",
          "15 0.36",
          "16 0.57",
          "17 0.71",
          "18 0.05",
          "19 0.3",
          "2 -0.57",
          "20 -0.15",
          "21 0.09",
          "22 -0.15",
          "23 0.05",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.13",
          "3 -0.28",
          "4 -0.52",
          "41 0.37",
          "42 0.37",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.52",
          "50 0.15",
          "51 0.15",
          "6 -0.73",
          "7 -0.73",
          "8 0.91"
        }
      },
      {
        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 { 92, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "5 3 18 20 21 22 rings",
          "6 23 24 25 26 27 28 rings",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 4
    }
  }
}