PC-Compounds ::= {
  {
    id {
      id cid 68817149
    },
    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
      },
      element {
        s,
        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,
        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,
        1,
        1,
        2,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        3,
        4,
        5,
        17,
        15,
        14,
        16,
        15,
        19,
        50,
        18,
        30,
        9,
        10,
        14,
        36,
        12,
        37,
        38,
        13,
        39,
        40,
        12,
        13,
        15,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        18,
        48,
        49,
        21,
        22,
        23,
        20,
        51,
        52,
        26,
        27,
        24,
        53,
        25,
        54,
        28,
        55,
        29,
        56,
        29,
        57,
        32,
        58,
        33,
        59,
        31,
        60,
        61,
        31,
        62,
        63,
        34,
        64,
        34,
        65,
        35,
        66,
        67,
        68
      },
      order {
        double,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { 43565, 10, -4 },
              { -34675, 10, -4 },
              { 50013, 10, -4 },
              { 37737, 10, -4 },
              { 31837, 10, -4 },
              { -41411, 10, -4 },
              { 20149, 10, -4 },
              { 7965, 10, -4 },
              { -2477, 10, -4 },
              { 6175, 10, -4 },
              { -1842, 10, -3 },
              { -16695, 10, -4 },
              { -8044, 10, -4 },
              { 22105, 10, -4 },
              { -32221, 10, -4 },
              { 36487, 10, -4 },
              { 55591, 10, -4 },
              { 2542, 10, -3 },
              { -55456, 10, -4 },
              { -63347, 10, -4 },
              { 54372, 10, -4 },
              { 66286, 10, -4 },
              { 21229, 10, -4 },
              { 63845, 10, -4 },
              { 75761, 10, -4 },
              { -66316, 10, -4 },
              { -67731, 10, -4 },
              { 10968, 10, -4 },
              { 7454, 10, -3 },
              { 10197, 10, -4 },
              { 5294, 10, -4 },
              { -73672, 10, -4 },
              { -75086, 10, -4 },
              { -78056, 10, -4 },
              { -85926, 10, -4 },
              { 6002, 10, -4 },
              { -1509, 10, -4 },
              { -688, 10, -4 },
              { 8445, 10, -4 },
              { 13089, 10, -4 },
              { -17069, 10, -4 },
              { -19063, 10, -4 },
              { -23785, 10, -4 },
              { -9081, 10, -4 },
              { -9674, 10, -4 },
              { 23805, 10, -4 },
              { 23264, 10, -4 },
              { 44502, 10, -4 },
              { 40718, 10, -4 },
              { -38341, 10, -4 },
              { -59161, 10, -4 },
              { -56586, 10, -4 },
              { 46103, 10, -4 },
              { 67423, 10, -4 },
              { 25713, 10, -4 },
              { 6289, 10, -3 },
              { 84084, 10, -4 },
              { -62952, 10, -4 },
              { -65474, 10, -4 },
              { 7393, 10, -4 },
              { 81914, 10, -4 },
              { 6105, 10, -4 },
              { -2719, 10, -4 },
              { -75909, 10, -4 },
              { -78428, 10, -4 },
              { -91926, 10, -4 },
              { -92881, 10, -4 },
              { -79193, 10, -4 }
            },
            y {
              { -9851, 10, -4 },
              { -474, 10, -4 },
              { -3287, 10, -4 },
              { -23018, 10, -4 },
              { 852, 10, -4 },
              { -1937, 10, -3 },
              { 28573, 10, -4 },
              { -2524, 10, -4 },
              { -7475, 10, -4 },
              { -9472, 10, -4 },
              { -12734, 10, -4 },
              { -5864, 10, -4 },
              { -7846, 10, -4 },
              { -4711, 10, -4 },
              { -10066, 10, -4 },
              { 14454, 10, -4 },
              { -11173, 10, -4 },
              { 24579, 10, -4 },
              { -18905, 10, -4 },
              { -10846, 10, -4 },
              { -21156, 10, -4 },
              { -2233, 10, -4 },
              { 29254, 10, -4 },
              { -22198, 10, -4 },
              { -3277, 10, -4 },
              { -16185, 10, -4 },
              { 1966, 10, -4 },
              { 38634, 10, -4 },
              { -13259, 10, -4 },
              { 37699, 10, -4 },
              { 4299, 10, -3 },
              { -8711, 10, -4 },
              { 9441, 10, -4 },
              { 4103, 10, -4 },
              { 12089, 10, -4 },
              { 811, 10, -3 },
              { -1914, 10, -4 },
              { -18045, 10, -4 },
              { -20168, 10, -4 },
              { -5363, 10, -4 },
              { -23559, 10, -4 },
              { 4825, 10, -4 },
              { -9995, 10, -4 },
              { -1337, 10, -3 },
              { 274, 10, -3 },
              { -15424, 10, -4 },
              { -143, 10, -4 },
              { 1779, 10, -3 },
              { 14176, 10, -4 },
              { -26777, 10, -4 },
              { -29217, 10, -4 },
              { -14849, 10, -4 },
              { -28196, 10, -4 },
              { 5635, 10, -4 },
              { 25774, 10, -4 },
              { -29963, 10, -4 },
              { 3688, 10, -4 },
              { -26156, 10, -4 },
              { 6255, 10, -4 },
              { 42533, 10, -4 },
              { -14067, 10, -4 },
              { 4076, 10, -3 },
              { 5029, 10, -3 },
              { -12972, 10, -4 },
              { 1942, 10, -3 },
              { 5593, 10, -4 },
              { 18863, 10, -4 },
              { 18023, 10, -4 }
            },
            z {
              { -11013, 10, -4 },
              { -21171, 10, -4 },
              { -22238, 10, -4 },
              { -12834, 10, -4 },
              { -4139, 10, -4 },
              { -9358, 10, -4 },
              { 10895, 10, -4 },
              { 61, 10, -4 },
              { 10159, 10, -4 },
              { -13503, 10, -4 },
              { -8728, 10, -4 },
              { 4821, 10, -4 },
              { -18834, 10, -4 },
              { 5416, 10, -4 },
              { -13903, 10, -4 },
              { -236, 10, -4 },
              { 1921, 10, -4 },
              { -895, 10, -4 },
              { -12725, 10, -4 },
              { -2815, 10, -4 },
              { 11587, 10, -4 },
              { 244, 10, -3 },
              { -13248, 10, -4 },
              { 21771, 10, -4 },
              { 12623, 10, -4 },
              { 9725, 10, -4 },
              { -6158, 10, -4 },
              { -13514, 10, -4 },
              { 22289, 10, -4 },
              { 10239, 10, -4 },
              { -159, 10, -3 },
              { 18921, 10, -4 },
              { 3039, 10, -4 },
              { 1558, 10, -3 },
              { 25415, 10, -4 },
              { -1458, 10, -4 },
              { 1956, 10, -3 },
              { 12513, 10, -4 },
              { -12569, 10, -4 },
              { -20947, 10, -4 },
              { -7445, 10, -4 },
              { 3961, 10, -4 },
              { 12101, 10, -4 },
              { -28255, 10, -4 },
              { -21253, 10, -4 },
              { 6949, 10, -4 },
              { 15317, 10, -4 },
              { -6927, 10, -4 },
              { 9879, 10, -4 },
              { -3119, 10, -4 },
              { -1297, 10, -3 },
              { -22847, 10, -4 },
              { 11401, 10, -4 },
              { -4961, 10, -4 },
              { -22491, 10, -4 },
              { 29305, 10, -4 },
              { 13034, 10, -4 },
              { 12439, 10, -4 },
              { -15885, 10, -4 },
              { -22996, 10, -4 },
              { 30222, 10, -4 },
              { 1981, 10, -3 },
              { -1559, 10, -4 },
              { 28665, 10, -4 },
              { 326, 10, -4 },
              { 31879, 10, -4 },
              { 20344, 10, -4 },
              { 3168, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "041A10FD00000001"
              },
              {
                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 { 705449, 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 { 45692, 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 {
                  "11456790 92 18187363216265647712",
                  "11828532 37 14707217621376319206",
                  "12107183 9 18342736355912981479",
                  "12422481 6 18410576228201144349",
                  "12522641 33 10952053364568129629",
                  "12539747 167 17390482135345378076",
                  "13150687 139 9295011336377250920",
                  "13782708 43 17531238474496297187",
                  "14294032 229 17559695961648321305",
                  "14849402 71 18262522618647874093",
                  "15021287 119 18341890814528411119",
                  "15183329 4 18201721756267566215",
                  "19301679 30 18264764351759954298",
                  "21781051 124 15140966144780876282",
                  "21927370 108 18261668165606915404",
                  "24771293 8 17988632043523574062",
                  "249057 25 17916579981820086431",
                  "249057 3 18341610447331788831",
                  "3178227 256 18259987071640345979",
                  "4144715 1 18268158741717891999",
                  "4169191 19 13901908934036295075",
                  "4173938 306 14045741534632837537",
                  "58083652 198 18335973255848706741",
                  "6058803 2 17839450438546644167",
                  "9962374 69 18267571580823022095"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69158, 10, -2 },
                  { 2433, 10, -2 },
                  { 379, 10, -2 },
                  { 22, 10, -1 },
                  { 2797, 10, -2 },
                  { 578, 10, -2 },
                  { -32, 10, -2 },
                  { -1171, 10, -2 },
                  { -1559, 10, -2 },
                  { -328, 10, -2 },
                  { -2, 10, -2 },
                  { 75, 10, -2 },
                  { -5, 10, -1 },
                  { -277, 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 { 1453592, 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 { 3895, 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,
              223,
              220,
              66,
              213,
              170,
              109,
              168,
              153,
              62,
              215,
              59,
              209,
              34,
              118,
              183,
              52,
              202,
              214,
              212,
              89,
              141,
              165,
              102,
              113,
              88,
              218,
              137,
              33,
              174,
              189,
              80,
              110,
              43,
              86,
              178,
              169,
              136,
              29,
              145,
              60,
              93,
              47,
              132,
              57,
              75,
              150,
              222,
              207,
              105,
              149,
              193,
              64,
              194,
              16,
              221,
              83,
              146,
              227,
              180,
              196,
              100,
              4,
              120,
              228,
              49,
              179,
              159,
              203,
              8,
              106,
              211,
              116,
              81,
              104,
              154,
              156,
              119,
              164,
              216,
              3,
              143,
              84,
              24,
              133,
              65,
              68,
              30,
              225,
              208,
              188,
              79,
              139,
              37,
              53,
              135,
              197,
              127,
              48,
              35,
              99,
              206,
              95,
              6,
              82,
              55,
              186,
              74,
              210,
              142,
              20,
              160,
              58,
              175,
              140,
              94,
              230,
              87,
              108,
              39,
              195,
              229,
              182,
              70,
              204,
              185,
              205,
              125,
              115,
              144,
              45,
              152,
              27,
              147,
              123,
              226,
              201,
              41,
              112,
              187,
              103,
              166,
              76,
              101,
              117,
              2,
              158,
              224,
              200,
              90,
              96,
              191,
              129,
              10,
              163,
              190,
              181,
              32,
              114,
              198,
              15,
              71,
              122,
              42,
              85,
              171,
              155,
              61,
              50,
              77,
              192,
              56,
              19,
              124,
              172,
              31,
              78,
              14,
              167,
              28,
              217,
              97,
              67,
              17,
              131,
              107,
              98,
              161,
              11,
              134,
              219,
              151,
              12,
              46,
              176,
              21,
              173,
              36,
              128,
              9,
              91,
              130,
              5,
              54,
              177,
              51,
              184,
              44,
              199,
              111,
              13,
              25,
              121,
              72,
              138,
              40,
              162,
              22,
              69,
              92,
              157,
              18,
              73,
              7,
              148,
              23,
              126,
              26,
              63,
              38
            }
          }
        }
      }
    },
    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 {
          "44",
          "1 1.45",
          "11 0.06",
          "14 0.36",
          "15 0.57",
          "16 0.5",
          "17 -0.01",
          "18 0.17",
          "19 0.44",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 0.16",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
          "35 0.14",
          "4 -0.65",
          "5 -0.85",
          "50 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.73",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "7 -0.62"
        }
      },
      {
        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 { 112, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "6 17 21 22 24 25 29 rings",
          "6 20 26 27 32 33 34 rings",
          "6 7 18 23 28 30 31 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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
    }
  }
}