PC-Compounds ::= {
  {
    id {
      id cid 68820046
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40
      },
      aid2 {
        15,
        17,
        18,
        10,
        17,
        18,
        15,
        24,
        54,
        18,
        22,
        57,
        8,
        9,
        10,
        41,
        12,
        42,
        43,
        13,
        44,
        45,
        14,
        46,
        12,
        13,
        15,
        47,
        48,
        49,
        50,
        51,
        16,
        52,
        53,
        20,
        21,
        19,
        22,
        28,
        26,
        55,
        27,
        56,
        29,
        25,
        26,
        27,
        30,
        58,
        59,
        31,
        32,
        33,
        60,
        61,
        34,
        62,
        35,
        63,
        36,
        37,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        35,
        73,
        74,
        38,
        75,
        39,
        76,
        40,
        77,
        40,
        78,
        79
      },
      order {
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 4,
        top 7,
        bottom 14,
        below 46,
        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,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { -51408, 10, -4 },
              { 17467, 10, -4 },
              { 7974, 10, -4 },
              { 12438, 10, -4 },
              { -56702, 10, -4 },
              { 15133, 10, -4 },
              { -5878, 10, -4 },
              { -14619, 10, -4 },
              { -10195, 10, -4 },
              { 888, 10, -3 },
              { -33719, 10, -4 },
              { -29473, 10, -4 },
              { -25046, 10, -4 },
              { 177, 10, -2 },
              { -48095, 10, -4 },
              { 3243, 10, -3 },
              { 16652, 10, -4 },
              { 11592, 10, -4 },
              { 20236, 10, -4 },
              { 38446, 10, -4 },
              { 40016, 10, -4 },
              { 1936, 10, -3 },
              { 59635, 10, -4 },
              { -7109, 10, -3 },
              { 7417, 10, -3 },
              { 52048, 10, -4 },
              { 53618, 10, -4 },
              { 24479, 10, -4 },
              { 22707, 10, -4 },
              { -76889, 10, -4 },
              { 82848, 10, -4 },
              { 77461, 10, -4 },
              { 79807, 10, -4 },
              { 27822, 10, -4 },
              { 26936, 10, -4 },
              { -80691, 10, -4 },
              { -7847, 10, -3 },
              { -86073, 10, -4 },
              { -83851, 10, -4 },
              { -87654, 10, -4 },
              { -7686, 10, -4 },
              { -12847, 10, -4 },
              { -12224, 10, -4 },
              { -4748, 10, -4 },
              { -8113, 10, -4 },
              { 10359, 10, -4 },
              { -32552, 10, -4 },
              { -35365, 10, -4 },
              { -31581, 10, -4 },
              { -26698, 10, -4 },
              { -2787, 10, -3 },
              { 16032, 10, -4 },
              { 15306, 10, -4 },
              { -52882, 10, -4 },
              { 32633, 10, -4 },
              { 35599, 10, -4 },
              { 14644, 10, -4 },
              { -7511, 10, -3 },
              { -73831, 10, -4 },
              { 56208, 10, -4 },
              { 59294, 10, -4 },
              { 25246, 10, -4 },
              { 22062, 10, -4 },
              { 80676, 10, -4 },
              { 80993, 10, -4 },
              { 93548, 10, -4 },
              { 71672, 10, -4 },
              { 75137, 10, -4 },
              { 88093, 10, -4 },
              { 78625, 10, -4 },
              { 74835, 10, -4 },
              { 90523, 10, -4 },
              { 3112, 10, -3 },
              { 29544, 10, -4 },
              { -79492, 10, -4 },
              { -75578, 10, -4 },
              { -89029, 10, -4 },
              { -85086, 10, -4 },
              { -91845, 10, -4 }
            },
            y {
              { 24321, 10, -4 },
              { -7754, 10, -4 },
              { -2016, 10, -4 },
              { -415, 10, -3 },
              { 15958, 10, -4 },
              { -22211, 10, -4 },
              { 11793, 10, -4 },
              { 1374, 10, -4 },
              { 26031, 10, -4 },
              { 959, 10, -3 },
              { 17891, 10, -4 },
              { 3674, 10, -4 },
              { 28321, 10, -4 },
              { 19334, 10, -4 },
              { 19875, 10, -4 },
              { 17597, 10, -4 },
              { -11943, 10, -4 },
              { -8954, 10, -4 },
              { -25966, 10, -4 },
              { 24834, 10, -4 },
              { 8746, 10, -4 },
              { -30681, 10, -4 },
              { 14372, 10, -4 },
              { 16648, 10, -4 },
              { 12624, 10, -4 },
              { 23222, 10, -4 },
              { 7133, 10, -4 },
              { -34491, 10, -4 },
              { -43925, 10, -4 },
              { 3996, 10, -4 },
              { 16354, 10, -4 },
              { -2156, 10, -4 },
              { 2127, 10, -3 },
              { -47722, 10, -4 },
              { -52432, 10, -4 },
              { -6348, 10, -4 },
              { 2583, 10, -4 },
              { -18104, 10, -4 },
              { -9174, 10, -4 },
              { -19516, 10, -4 },
              { 10785, 10, -4 },
              { 1749, 10, -4 },
              { -8797, 10, -4 },
              { 33549, 10, -4 },
              { 27945, 10, -4 },
              { 11799, 10, -4 },
              { 1927, 10, -3 },
              { -3632, 10, -4 },
              { 1737, 10, -4 },
              { 28039, 10, -4 },
              { 38396, 10, -4 },
              { 18846, 10, -4 },
              { 29698, 10, -4 },
              { 12115, 10, -4 },
              { 31734, 10, -4 },
              { 3189, 10, -4 },
              { -26018, 10, -4 },
              { 18608, 10, -4 },
              { 25217, 10, -4 },
              { 29082, 10, -4 },
              { 204, 10, -4 },
              { -31041, 10, -4 },
              { -47716, 10, -4 },
              { 9917, 10, -4 },
              { 26713, 10, -4 },
              { 1535, 10, -3 },
              { -5321, 10, -4 },
              { -9075, 10, -4 },
              { -3398, 10, -4 },
              { 3199, 10, -3 },
              { 18891, 10, -4 },
              { 19444, 10, -4 },
              { -54363, 10, -4 },
              { -62733, 10, -4 },
              { -5375, 10, -4 },
              { 10564, 10, -4 },
              { -2616, 10, -3 },
              { -10274, 10, -4 },
              { -28669, 10, -4 }
            },
            z {
              { 9511, 10, -4 },
              { -20196, 10, -4 },
              { 25218, 10, -4 },
              { 2356, 10, -4 },
              { -11561, 10, -4 },
              { 17561, 10, -4 },
              { 2934, 10, -4 },
              { -4173, 10, -4 },
              { -832, 10, -4 },
              { -342, 10, -4 },
              { -5154, 10, -4 },
              { -1464, 10, -4 },
              { 1893, 10, -4 },
              { 7607, 10, -4 },
              { -1449, 10, -4 },
              { 4755, 10, -4 },
              { -8674, 10, -4 },
              { 15675, 10, -4 },
              { -579, 10, -3 },
              { -5541, 10, -4 },
              { 12415, 10, -4 },
              { 727, 10, -3 },
              { -513, 10, -4 },
              { -10406, 10, -4 },
              { -3348, 10, -4 },
              { -8174, 10, -4 },
              { 9782, 10, -4 },
              { -16036, 10, -4 },
              { 10202, 10, -4 },
              { -4777, 10, -4 },
              { 9071, 10, -4 },
              { -7115, 10, -4 },
              { -1511, 10, -3 },
              { -13106, 10, -4 },
              { -1, 10, -3 },
              { -13329, 10, -4 },
              { 9009, 10, -4 },
              { -8095, 10, -4 },
              { 14244, 10, -4 },
              { 5691, 10, -4 },
              { 137, 10, -2 },
              { -14999, 10, -4 },
              { -889, 10, -4 },
              { 4952, 10, -4 },
              { -11434, 10, -4 },
              { -10989, 10, -4 },
              { -15989, 10, -4 },
              { -7142, 10, -4 },
              { 9138, 10, -4 },
              { 12745, 10, -4 },
              { -1404, 10, -4 },
              { 1842, 10, -3 },
              { 4968, 10, -4 },
              { -20154, 10, -4 },
              { -11601, 10, -4 },
              { 20623, 10, -4 },
              { 2697, 10, -3 },
              { -20411, 10, -4 },
              { -4138, 10, -4 },
              { -16295, 10, -4 },
              { 15926, 10, -4 },
              { -26309, 10, -4 },
              { 20368, 10, -4 },
              { 17666, 10, -4 },
              { 12145, 10, -4 },
              { 6906, 10, -4 },
              { -15872, 10, -4 },
              { 1056, 10, -4 },
              { -9478, 10, -4 },
              { -1314, 10, -3 },
              { -24587, 10, -4 },
              { -16571, 10, -4 },
              { -21043, 10, -4 },
              { 2239, 10, -4 },
              { -24087, 10, -4 },
              { 1579, 10, -3 },
              { -14753, 10, -4 },
              { 24978, 10, -4 },
              { 9767, 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 "041A1C4E00000001"
              },
              {
                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 { 1123865, 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 { 55849, 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 {
                  "10050765 1 18123187901261574405",
                  "10190108 129 18341608269777744255",
                  "11135926 11 18339631322243578855",
                  "11443803 9 18261663866365959720",
                  "11456790 92 11527951170464195077",
                  "11607047 403 18114181909076889590",
                  "11963148 33 18340194255165369303",
                  "12758862 56 10159699092729508788",
                  "1361 4 18411416203671588735",
                  "13692114 37 18338508759220571234",
                  "14017579 153 18271531991029726199",
                  "14118638 360 18201435845001400365",
                  "14150023 79 18408322168691133862",
                  "15347591 1 18195245521396119789",
                  "15461852 350 16298383583189624685",
                  "15664458 157 18265893734473629484",
                  "15840311 113 13623533480740795006",
                  "18365409 1 18267584791778272030",
                  "20775438 99 18260833666051410107",
                  "21344244 246 18269559343516933174",
                  "22311459 1 18411980278115598933",
                  "23569917 315 18342181017111314886",
                  "335507 130 18333735741492068605",
                  "50009960 94 17972296453331151811",
                  "6081469 158 7997701900302161464"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 79063, 10, -2 },
                  { 2615, 10, -2 },
                  { 52, 10, -1 },
                  { 155, 10, -2 },
                  { 4008, 10, -2 },
                  { 831, 10, -2 },
                  { 2, 10, -1 },
                  { -764, 10, -2 },
                  { -314, 10, -2 },
                  { -552, 10, -2 },
                  { -68, 10, -2 },
                  { -3, 10, -1 },
                  { 57, 10, -2 },
                  { 41, 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 { 1708314, 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 { 4298, 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,
              134,
              125,
              133,
              230,
              72,
              169,
              94,
              35,
              149,
              186,
              15,
              135,
              185,
              188,
              128,
              203,
              92,
              69,
              207,
              202,
              191,
              231,
              59,
              102,
              208,
              88,
              97,
              196,
              48,
              179,
              36,
              121,
              195,
              96,
              156,
              58,
              98,
              144,
              170,
              21,
              87,
              83,
              157,
              93,
              180,
              226,
              118,
              201,
              116,
              212,
              49,
              194,
              222,
              198,
              42,
              91,
              68,
              108,
              147,
              17,
              117,
              190,
              146,
              47,
              162,
              171,
              189,
              109,
              70,
              22,
              126,
              219,
              63,
              177,
              221,
              45,
              224,
              84,
              182,
              199,
              13,
              184,
              60,
              82,
              220,
              37,
              192,
              176,
              210,
              51,
              107,
              71,
              73,
              67,
              110,
              79,
              53,
              46,
              99,
              25,
              66,
              39,
              183,
              172,
              161,
              64,
              55,
              136,
              152,
              216,
              225,
              130,
              132,
              24,
              131,
              211,
              129,
              61,
              153,
              52,
              139,
              23,
              187,
              138,
              200,
              29,
              148,
              50,
              85,
              204,
              31,
              90,
              104,
              115,
              65,
              159,
              95,
              223,
              43,
              106,
              158,
              127,
              105,
              41,
              80,
              218,
              103,
              214,
              101,
              151,
              44,
              155,
              181,
              141,
              38,
              81,
              30,
              228,
              100,
              166,
              193,
              16,
              140,
              215,
              111,
              75,
              119,
              18,
              168,
              114,
              137,
              197,
              154,
              165,
              76,
              56,
              167,
              9,
              12,
              145,
              205,
              78,
              206,
              209,
              143,
              164,
              123,
              120,
              124,
              3,
              175,
              142,
              122,
              77,
              4,
              20,
              112,
              10,
              178,
              11,
              62,
              57,
              213,
              28,
              40,
              7,
              150,
              113,
              2,
              217,
              6,
              173,
              8,
              160,
              33,
              14,
              26,
              227,
              27,
              229,
              163,
              19,
              34,
              5,
              86,
              32,
              74,
              174,
              54,
              89
            }
          }
        }
      }
    },
    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 {
          "47",
          "1 -0.57",
          "10 0.3",
          "11 0.06",
          "14 0.14",
          "15 0.57",
          "16 -0.14",
          "17 0.54",
          "18 0.69",
          "19 0.09",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.12",
          "23 -0.14",
          "24 0.44",
          "25 0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.14",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.42",
          "40 -0.15",
          "5 -0.73",
          "54 0.37",
          "55 0.15",
          "56 0.15",
          "57 0.37",
          "6 -0.55",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15"
        }
      },
      {
        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 { 102, 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 5 donor",
          "1 6 donor",
          "4 25 31 32 33 hydrophobe",
          "6 16 20 21 23 26 27 rings",
          "6 19 22 28 29 34 35 rings",
          "6 30 36 37 38 39 40 rings",
          "6 4 6 17 18 19 22 rings",
          "6 7 8 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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 10
    }
  }
}