PC-Compounds ::= {
  {
    id {
      id cid 70693711
    },
    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,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101,
        102,
        103,
        104,
        105,
        106,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116,
        117,
        118,
        119,
        120,
        121,
        122,
        123,
        124,
        125
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        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,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        40,
        41,
        41,
        43,
        43,
        43,
        44,
        44,
        44,
        45,
        45,
        46,
        46,
        47,
        47,
        48,
        48,
        48,
        49,
        51,
        51,
        52,
        52,
        53,
        53,
        54,
        54,
        54,
        55,
        56,
        56,
        56,
        57,
        57
      },
      aid2 {
        30,
        45,
        42,
        105,
        42,
        45,
        48,
        46,
        110,
        47,
        51,
        49,
        111,
        50,
        56,
        50,
        51,
        54,
        52,
        120,
        53,
        123,
        55,
        124,
        57,
        125,
        16,
        18,
        20,
        29,
        17,
        25,
        58,
        19,
        26,
        33,
        23,
        27,
        35,
        21,
        22,
        59,
        21,
        60,
        61,
        62,
        63,
        30,
        39,
        40,
        24,
        32,
        28,
        36,
        64,
        32,
        65,
        66,
        34,
        67,
        68,
        31,
        69,
        70,
        31,
        37,
        42,
        71,
        72,
        73,
        34,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        38,
        43,
        86,
        41,
        87,
        88,
        41,
        44,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101,
        102,
        103,
        46,
        104,
        47,
        106,
        49,
        107,
        49,
        50,
        108,
        109,
        52,
        112,
        53,
        113,
        55,
        114,
        55,
        57,
        115,
        116,
        117,
        118,
        119,
        121,
        122
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 16,
        top 20,
        bottom 18,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 15,
        top 17,
        bottom 25,
        below 58,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 16,
        top 26,
        bottom 19,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 15,
        top 23,
        bottom 27,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 17,
        top 21,
        bottom 22,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 23,
        top 28,
        bottom 36,
        below 64,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 24,
        top 31,
        bottom 37,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 1,
        top 34,
        bottom 22,
        below 74,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 36,
        above 24,
        top 43,
        bottom 38,
        below 86,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 38,
        above 36,
        top 41,
        bottom 44,
        below 89,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 45,
        above 1,
        top 46,
        bottom 4,
        below 104,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 46,
        above 5,
        top 45,
        bottom 47,
        below 106,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 47,
        above 6,
        top 49,
        bottom 46,
        below 107,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 48,
        above 4,
        top 49,
        bottom 50,
        below 108,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 49,
        above 7,
        top 47,
        bottom 48,
        below 109,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 51,
        above 6,
        top 52,
        bottom 10,
        below 112,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 52,
        above 11,
        top 51,
        bottom 53,
        below 113,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 53,
        above 12,
        top 55,
        bottom 52,
        below 114,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 54,
        above 10,
        top 55,
        bottom 57,
        below 115,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 55,
        above 13,
        top 54,
        bottom 53,
        below 116,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        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,
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          84,
          85,
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          87,
          88,
          89,
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          91,
          92,
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          115,
          116,
          117,
          118,
          119,
          120,
          121,
          122,
          123,
          124,
          125
        },
        conformers {
          {
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              { 2, 10, 0 }
            },
            y {
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            },
            style {
              annotation {
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-up
              },
              aid1 {
                15,
                16,
                17,
                18,
                19,
                24,
                28,
                30,
                36,
                38,
                45,
                46,
                47,
                48,
                49,
                51,
                52,
                53,
                54,
                55
              },
              aid2 {
                29,
                58,
                33,
                35,
                59,
                64,
                42,
                1,
                43,
                44,
                1,
                5,
                6,
                50,
                7,
                6,
                11,
                12,
                57,
                13
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 157, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 14
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07C3C000000000000000000000000000000000000003468
C1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140000811101600010422400005A0000F0003CAECFCCF8000000000000000C000060000
300000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S
,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(h
ydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,2,6a,6b,9,9,1
2a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a
-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[(2R,3R,4S,5
S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-
(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,
4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1<I>S</I>,2<I>R</I>,4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6
<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,10<I>S</I>,12<I>a</I><I>R
</I>,14<I>b</I><I>S</I>)-10-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I
>)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>
,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6
<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-2,3,4,5,6,6<I>a</I>,7,8,8<I>a</I
>,10,11,12,13,14<I>b</I>-tetradecahydro-1<I>H</I>-picene-4<I>a</I>-carboxylic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S
,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(h
ydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,
6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S
,6S)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6
-methoxycarbonyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-
2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S
,6S)-6-carbomethoxy-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methy
lol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,2,6a,6b,9,9,12a-heptam
ethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxyl
ic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C43H68O14/c1-20-11-16-43(38(51)52)18-17-41(6)22(2
7(43)21(20)2)9-10-25-40(5)14-13-26(39(3,4)24(40)12-15-42(25,41)7)55-37-32(49)3
3(31(48)34(57-37)35(50)53-8)56-36-30(47)29(46)28(45)23(19-44)54-36/h9,20-21,23
-34,36-37,44-49H,10-19H2,1-8H3,(H,51,52)/t20-,21+,23-,24+,25-,26+,27+,28+,29+,
30-,31+,32-,33+,34+,36+,37-,40+,41-,42-,43+/m1/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "AZBAMFMUEZYIJY-CLPSDCFVSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 47, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "808.46090684"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C43H68O14"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "809.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=
O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1C)C)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4
(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([
C@H]([C@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 222, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "808.46090684"
      }
    },
    count {
      heavy-atom 57,
      atom-chiral 20,
      atom-chiral-def 20,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}