PC-Compounds ::= {
  {
    id {
      id cid 60160221
    },
    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,
        81,
        82,
        83
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42,
        42,
        43
      },
      aid2 {
        10,
        11,
        21,
        28,
        20,
        21,
        26,
        12,
        20,
        24,
        26,
        31,
        70,
        11,
        12,
        13,
        21,
        10,
        14,
        15,
        44,
        17,
        45,
        22,
        46,
        17,
        16,
        47,
        48,
        18,
        49,
        50,
        19,
        51,
        52,
        20,
        23,
        53,
        54,
        19,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        26,
        62,
        63,
        25,
        64,
        65,
        27,
        29,
        30,
        33,
        66,
        67,
        68,
        32,
        69,
        34,
        35,
        37,
        71,
        72,
        34,
        73,
        36,
        74,
        75,
        38,
        76,
        38,
        77,
        39,
        40,
        78,
        41,
        79,
        42,
        80,
        43,
        81,
        43,
        82,
        83
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 11,
        top 13,
        bottom 12,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 17,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 8,
        bottom 22,
        below 46,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 13,
        top 20,
        bottom 23,
        below 53,
        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,
          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,
          81,
          82,
          83
        },
        conformers {
          {
            x {
              { 3778, 10, -4 },
              { -21025, 10, -4 },
              { 6881, 10, -4 },
              { -672, 10, -4 },
              { -3834, 10, -3 },
              { 13608, 10, -4 },
              { -39087, 10, -4 },
              { -382, 10, -3 },
              { 25338, 10, -4 },
              { 17582, 10, -4 },
              { -493, 10, -3 },
              { 10684, 10, -4 },
              { -126, 10, -2 },
              { 21488, 10, -4 },
              { 22555, 10, -4 },
              { -10518, 10, -4 },
              { 20303, 10, -4 },
              { 26785, 10, -4 },
              { 27358, 10, -4 },
              { 4086, 10, -4 },
              { -8025, 10, -4 },
              { -18889, 10, -4 },
              { -17784, 10, -4 },
              { 27595, 10, -4 },
              { 3137, 10, -3 },
              { -3274, 10, -3 },
              { 44755, 10, -4 },
              { -26324, 10, -4 },
              { 20992, 10, -4 },
              { 47654, 10, -4 },
              { -53381, 10, -4 },
              { 23842, 10, -4 },
              { 55327, 10, -4 },
              { 37082, 10, -4 },
              { 61039, 10, -4 },
              { 68567, 10, -4 },
              { -60436, 10, -4 },
              { 71418, 10, -4 },
              { -62522, 10, -4 },
              { -64905, 10, -4 },
              { -69079, 10, -4 },
              { -7146, 10, -3 },
              { -73547, 10, -4 },
              { 36124, 10, -4 },
              { 20667, 10, -4 },
              { -1762, 10, -4 },
              { -10115, 10, -4 },
              { -23216, 10, -4 },
              { 10617, 10, -4 },
              { 25741, 10, -4 },
              { 27771, 10, -4 },
              { 11873, 10, -4 },
              { -14474, 10, -4 },
              { 30884, 10, -4 },
              { 36842, 10, -4 },
              { 20418, 10, -4 },
              { 21166, 10, -4 },
              { 3766, 10, -3 },
              { -21308, 10, -4 },
              { -26838, 10, -4 },
              { -19038, 10, -4 },
              { -15738, 10, -4 },
              { -14363, 10, -4 },
              { 34304, 10, -4 },
              { 28764, 10, -4 },
              { -2613, 10, -3 },
              { -20667, 10, -4 },
              { -36708, 10, -4 },
              { 1048, 10, -3 },
              { -33557, 10, -4 },
              { -55173, 10, -4 },
              { -57247, 10, -4 },
              { 15763, 10, -4 },
              { 53679, 10, -4 },
              { 39075, 10, -4 },
              { 635, 10, -2 },
              { 76654, 10, -4 },
              { 81726, 10, -4 },
              { -59068, 10, -4 },
              { -63372, 10, -4 },
              { -70697, 10, -4 },
              { -74941, 10, -4 },
              { -78649, 10, -4 }
            },
            y {
              { -33238, 10, -4 },
              { -13658, 10, -4 },
              { 29389, 10, -4 },
              { -6119, 10, -4 },
              { 16372, 10, -4 },
              { 7673, 10, -4 },
              { 2481, 10, -3 },
              { -10443, 10, -4 },
              { -36255, 10, -4 },
              { -30192, 10, -4 },
              { -2528, 10, -3 },
              { -5945, 10, -4 },
              { -1454, 10, -4 },
              { -30402, 10, -4 },
              { -51123, 10, -4 },
              { 13429, 10, -4 },
              { -15408, 10, -4 },
              { -40586, 10, -4 },
              { -5395, 10, -3 },
              { 17483, 10, -4 },
              { -9721, 10, -4 },
              { -31389, 10, -4 },
              { 18799, 10, -4 },
              { 12107, 10, -4 },
              { 16402, 10, -4 },
              { 19735, 10, -4 },
              { 1817, 10, -3 },
              { -13459, 10, -4 },
              { 18628, 10, -4 },
              { 22252, 10, -4 },
              { 26767, 10, -4 },
              { 22641, 10, -4 },
              { 15976, 10, -4 },
              { 24446, 10, -4 },
              { 2402, 10, -3 },
              { 17781, 10, -4 },
              { 14615, 10, -4 },
              { 21795, 10, -4 },
              { 13174, 10, -4 },
              { 4765, 10, -4 },
              { 1883, 10, -4 },
              { -6526, 10, -4 },
              { -7967, 10, -4 },
              { -34825, 10, -4 },
              { -35052, 10, -4 },
              { -26203, 10, -4 },
              { -3384, 10, -4 },
              { -3893, 10, -4 },
              { -29702, 10, -4 },
              { -20467, 10, -4 },
              { -57315, 10, -4 },
              { -53484, 10, -4 },
              { 18647, 10, -4 },
              { -13162, 10, -4 },
              { -37771, 10, -4 },
              { -41125, 10, -4 },
              { -61563, 10, -4 },
              { -57691, 10, -4 },
              { -34784, 10, -4 },
              { -25063, 10, -4 },
              { -40624, 10, -4 },
              { 13222, 10, -4 },
              { 29044, 10, -4 },
              { 4714, 10, -4 },
              { 20926, 10, -4 },
              { -3281, 10, -4 },
              { -20267, 10, -4 },
              { -1685, 10, -3 },
              { 17615, 10, -4 },
              { 27123, 10, -4 },
              { 35396, 10, -4 },
              { 29409, 10, -4 },
              { 24405, 10, -4 },
              { 12967, 10, -4 },
              { 27593, 10, -4 },
              { 27155, 10, -4 },
              { 16081, 10, -4 },
              { 23205, 10, -4 },
              { 20768, 10, -4 },
              { 5761, 10, -4 },
              { 757, 10, -4 },
              { -14196, 10, -4 },
              { -1676, 10, -3 }
            },
            z {
              { 10137, 10, -4 },
              { -2013, 10, -4 },
              { 20995, 10, -4 },
              { -9922, 10, -4 },
              { 20039, 10, -4 },
              { 16066, 10, -4 },
              { -1602, 10, -4 },
              { 13695, 10, -4 },
              { 686, 10, -4 },
              { 12248, 10, -4 },
              { 18271, 10, -4 },
              { 1424, 10, -3 },
              { 22394, 10, -4 },
              { -12865, 10, -4 },
              { -1284, 10, -4 },
              { 19849, 10, -4 },
              { 1345, 10, -3 },
              { -22907, 10, -4 },
              { -15486, 10, -4 },
              { 1913, 10, -3 },
              { -83, 10, -3 },
              { 17156, 10, -4 },
              { 7518, 10, -4 },
              { 15296, 10, -4 },
              { 1414, 10, -4 },
              { 9641, 10, -4 },
              { -2452, 10, -4 },
              { -15305, 10, -4 },
              { -7641, 10, -4 },
              { -1569, 10, -3 },
              { -2385, 10, -4 },
              { -20658, 10, -4 },
              { 6528, 10, -4 },
              { -24671, 10, -4 },
              { -19557, 10, -4 },
              { 2515, 10, -4 },
              { -7673, 10, -4 },
              { -10502, 10, -4 },
              { -21389, 10, -4 },
              { 1134, 10, -4 },
              { -263, 10, -2 },
              { -3776, 10, -4 },
              { -17492, 10, -4 },
              { 2257, 10, -4 },
              { 2159, 10, -3 },
              { 28762, 10, -4 },
              { 32934, 10, -4 },
              { 21389, 10, -4 },
              { -14032, 10, -4 },
              { -14594, 10, -4 },
              { 6083, 10, -4 },
              { -618, 10, -4 },
              { 2869, 10, -3 },
              { 13913, 10, -4 },
              { -26239, 10, -4 },
              { -31795, 10, -4 },
              { -20339, 10, -4 },
              { -15367, 10, -4 },
              { 7038, 10, -4 },
              { 21149, 10, -4 },
              { 23098, 10, -4 },
              { -1605, 10, -4 },
              { 5476, 10, -4 },
              { 19668, 10, -4 },
              { 21742, 10, -4 },
              { -19314, 10, -4 },
              { -21736, 10, -4 },
              { -14867, 10, -4 },
              { -5304, 10, -4 },
              { -9806, 10, -4 },
              { -8899, 10, -4 },
              { 753, 10, -3 },
              { -27702, 10, -4 },
              { 16831, 10, -4 },
              { -34893, 10, -4 },
              { -29681, 10, -4 },
              { 9564, 10, -4 },
              { -13617, 10, -4 },
              { -28354, 10, -4 },
              { 11844, 10, -4 },
              { -36981, 10, -4 },
              { 308, 10, -3 },
              { -21314, 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 "0395F8DD00000016"
              },
              {
                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 { 1294161, 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 { 55873, 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 {
                  "10190206 1 18201727274942404089",
                  "10673678 19 18334008419214947607",
                  "11513181 2 18191308173897998069",
                  "11763715 3 17058089879206184258",
                  "12156800 1 15696842910463447780",
                  "12522641 126 18270672078594964871",
                  "12660671 118 17896026660269202498",
                  "14068700 675 17766559045274835474",
                  "15064981 113 18194704750721959148",
                  "15082195 135 18270684155985101750",
                  "15439362 3 18120955918563928864",
                  "15705408 1 17974020452849741060",
                  "20775438 99 18338516343969915431",
                  "3103668 31 17978510067974612675",
                  "354706 109 18342168987250478930",
                  "4017518 198 18340501015226345110",
                  "4112364 45 11603118132499870221",
                  "4394409 98 18338520867107950804",
                  "57527295 17 17775013349358696833",
                  "6669772 16 18339377274543060450"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 84561, 10, -2 },
                  { 1626, 10, -2 },
                  { 587, 10, -2 },
                  { 268, 10, -2 },
                  { 1771, 10, -2 },
                  { 899, 10, -2 },
                  { -39, 10, -2 },
                  { -1364, 10, -2 },
                  { -1164, 10, -2 },
                  { -721, 10, -2 },
                  { -172, 10, -2 },
                  { 5, 10, -1 },
                  { -17, 10, -2 },
                  { -51, 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 { 1848576, 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 { 4542, 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 {
              22,
              73,
              52,
              181,
              24,
              144,
              1,
              202,
              148,
              154,
              116,
              6,
              174,
              212,
              213,
              219,
              67,
              85,
              94,
              45,
              214,
              143,
              31,
              53,
              136,
              70,
              115,
              34,
              49,
              111,
              211,
              103,
              110,
              189,
              221,
              105,
              203,
              224,
              61,
              209,
              65,
              71,
              7,
              25,
              222,
              100,
              41,
              99,
              208,
              83,
              142,
              51,
              170,
              141,
              28,
              182,
              14,
              217,
              131,
              69,
              133,
              107,
              21,
              74,
              16,
              125,
              122,
              186,
              147,
              59,
              171,
              120,
              153,
              210,
              92,
              30,
              172,
              151,
              64,
              55,
              179,
              169,
              95,
              76,
              198,
              57,
              201,
              128,
              23,
              225,
              118,
              46,
              199,
              40,
              109,
              35,
              82,
              87,
              62,
              157,
              18,
              3,
              193,
              160,
              108,
              216,
              123,
              138,
              130,
              91,
              168,
              140,
              206,
              33,
              176,
              149,
              134,
              36,
              137,
              86,
              89,
              112,
              155,
              10,
              195,
              113,
              215,
              13,
              81,
              50,
              156,
              106,
              32,
              12,
              97,
              161,
              8,
              226,
              9,
              93,
              96,
              145,
              114,
              166,
              152,
              218,
              78,
              58,
              37,
              60,
              162,
              20,
              63,
              184,
              42,
              158,
              119,
              2,
              139,
              129,
              56,
              200,
              80,
              48,
              15,
              164,
              163,
              75,
              188,
              88,
              175,
              124,
              135,
              54,
              187,
              159,
              72,
              183,
              121,
              27,
              207,
              223,
              4,
              47,
              178,
              90,
              177,
              194,
              185,
              29,
              205,
              127,
              43,
              191,
              204,
              165,
              192,
              38,
              68,
              150,
              104,
              5,
              77,
              98,
              190,
              66,
              17,
              101,
              220,
              197,
              102,
              44,
              79,
              26,
              180,
              11,
              146,
              84,
              196,
              19,
              167,
              173,
              126,
              117,
              132,
              39
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 -0.56",
          "10 0.42",
          "11 0.28",
          "12 -0.03",
          "16 0.06",
          "17 -0.29",
          "2 -0.43",
          "20 0.57",
          "21 0.66",
          "23 0.06",
          "24 0.44",
          "25 -0.14",
          "26 0.57",
          "28 0.28",
          "29 -0.15",
          "3 -0.57",
          "31 0.44",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.14",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "5 -0.57",
          "54 0.15",
          "6 -0.47",
          "69 0.15",
          "7 -0.73",
          "70 0.37",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 0.2",
          "80 0.15",
          "81 0.15",
          "82 0.15",
          "83 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 { 122, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "5 9 14 15 18 19 rings",
          "6 1 8 10 11 12 17 rings",
          "6 25 27 29 30 32 34 rings",
          "6 27 30 33 35 36 38 rings",
          "6 37 39 40 41 42 43 rings",
          "6 6 8 12 13 16 20 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}