PC-Compound ::= { id { id cid 70678367 }, 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 }, element { na, na, o, o, 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, 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 }, radical { { aid 1, type doublet }, { aid 2, type doublet } } }, bonds { aid1 { 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 46, 46, 46, 47, 47, 47, 49, 49, 50, 50, 51, 51, 52, 52, 52, 53, 54, 54, 56, 56, 57, 57, 58, 58, 58, 59 }, aid2 { 33, 49, 34, 49, 52, 48, 107, 48, 50, 54, 51, 112, 53, 113, 54, 58, 55, 117, 55, 56, 119, 57, 120, 59, 121, 60, 122, 60, 21, 22, 24, 35, 21, 23, 31, 37, 34, 61, 27, 30, 38, 25, 26, 62, 26, 63, 64, 33, 43, 44, 65, 66, 28, 39, 29, 40, 67, 32, 41, 46, 32, 68, 69, 36, 70, 71, 72, 73, 36, 74, 39, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 42, 87, 88, 45, 89, 90, 45, 47, 48, 94, 95, 96, 91, 92, 93, 97, 98, 99, 100, 101, 102, 103, 104, 50, 105, 51, 106, 53, 108, 53, 55, 109, 110, 56, 111, 57, 114, 59, 115, 59, 60, 116, 118 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 19, above 21, top 24, bottom 22, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 21, top 31, bottom 23, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 19, top 20, bottom 34, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 19, top 27, bottom 30, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 20, top 26, bottom 25, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 27, top 29, bottom 40, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 28, top 32, bottom 41, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 3, top 36, bottom 25, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 40, top 45, bottom 47, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 3, top 5, bottom 50, below 105, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 8, top 49, bottom 51, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 9, top 53, bottom 50, below 108, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 5, top 53, bottom 55, below 109, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 10, top 51, bottom 52, below 110, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 8, top 56, bottom 11, below 111, parity counterclockwise, type tetrahedral }, tetrahedral { center 56, above 14, top 54, bottom 57, below 114, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 15, top 59, bottom 56, below 115, parity counterclockwise, type tetrahedral }, tetrahedral { center 58, above 11, top 59, bottom 60, below 116, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 16, top 57, bottom 58, below 118, parity clockwise, 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, 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 }, conformers { { x { { 75402, 10, -4 }, { 75402, 10, -4 }, { 66036, 10, -4 }, { 93987, 10, -4 }, { 57434, 10, -4 }, { 152866, 10, -4 }, { 137767, 10, -4 }, { 48678, 10, -4 }, { 31396, 10, -4 }, { 31473, 10, -4 }, { 31357, 10, -4 }, { 57511, 10, -4 }, { 40191, 10, -4 }, { 486, 10, -2 }, { 31242, 10, -4 }, { 1396, 10, -3 }, { 5357, 10, -4 }, { 14075, 10, -4 }, { 111307, 10, -4 }, { 93547, 10, -4 }, { 102647, 10, -4 }, { 119967, 10, -4 }, { 93466, 10, -4 }, { 111468, 10, -4 }, { 84112, 10, -4 }, { 102487, 10, -4 }, { 119967, 10, -4 }, { 128907, 10, -4 }, { 137967, 10, -4 }, { 128907, 10, -4 }, { 84278, 10, -4 }, { 137967, 10, -4 }, { 74716, 10, -4 }, { 102647, 10, -4 }, { 117735, 10, -4 }, { 748, 10, -2 }, { 93624, 10, -4 }, { 123389, 10, -4 }, { 111307, 10, -4 }, { 128656, 10, -4 }, { 147405, 10, -4 }, { 137967, 10, -4 }, { 79146, 10, -4 }, { 89146, 10, -4 }, { 147405, 10, -4 }, { 146666, 10, -4 }, { 132868, 10, -4 }, { 142867, 10, -4 }, { 57396, 10, -4 }, { 48716, 10, -4 }, { 40075, 10, -4 }, { 48793, 10, -4 }, { 40114, 10, -4 }, { 39998, 10, -4 }, { 48832, 10, -4 }, { 3996, 10, -3 }, { 3128, 10, -3 }, { 22678, 10, -4 }, { 22639, 10, -4 }, { 14037, 10, -4 }, { 110008, 10, -4 }, { 93499, 10, -4 }, { 113648, 10, -4 }, { 117559, 10, -4 }, { 98514, 10, -4 }, { 106497, 10, -4 }, { 136202, 10, -4 }, { 124861, 10, -4 }, { 132843, 10, -4 }, { 8836, 10, -3 }, { 80379, 10, -4 }, { 140058, 10, -4 }, { 144076, 10, -4 }, { 74704, 10, -4 }, { 112986, 10, -4 }, { 12172, 10, -3 }, { 122484, 10, -4 }, { 72754, 10, -4 }, { 68683, 10, -4 }, { 99824, 10, -4 }, { 93672, 10, -4 }, { 87424, 10, -4 }, { 117563, 10, -4 }, { 12551, 10, -3 }, { 129214, 10, -4 }, { 111307, 10, -4 }, { 126431, 10, -4 }, { 122573, 10, -4 }, { 149496, 10, -4 }, { 153514, 10, -4 }, { 83788, 10, -4 }, { 92266, 10, -4 }, { 94503, 10, -4 }, { 73764, 10, -4 }, { 76066, 10, -4 }, { 84527, 10, -4 }, { 153514, 10, -4 }, { 149496, 10, -4 }, { 143607, 10, -4 }, { 152059, 10, -4 }, { 149725, 10, -4 }, { 138201, 10, -4 }, { 129706, 10, -4 }, { 127534, 10, -4 }, { 57372, 10, -4 }, { 43335, 10, -4 }, { 155904, 10, -4 }, { 34718, 10, -4 }, { 54174, 10, -4 }, { 40138, 10, -4 }, { 45356, 10, -4 }, { 26038, 10, -4 }, { 26092, 10, -4 }, { 39936, 10, -4 }, { 25899, 10, -4 }, { 22702, 10, -4 }, { 57535, 10, -4 }, { 17282, 10, -4 }, { 48577, 10, -4 }, { 2586, 10, -3 }, { 13936, 10, -4 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 25495, 10, -4 }, { 93935, 10, -4 }, { 129458, 10, -4 }, { 108968, 10, -4 }, { 155054, 10, -4 }, { 16354, 10, -3 }, { 84002, 10, -4 }, { 94068, 10, -4 }, { 114068, 10, -4 }, { 84068, 10, -4 }, { 128968, 10, -4 }, { 129035, 10, -4 }, { 64002, 10, -4 }, { 54069, 10, -4 }, { 64135, 10, -4 }, { 79168, 10, -4 }, { 94135, 10, -4 }, { 109458, 10, -4 }, { 10939, 10, -3 }, { 114458, 10, -4 }, { 114458, 10, -4 }, { 98974, 10, -4 }, { 99043, 10, -4 }, { 93476, 10, -4 }, { 93765, 10, -4 }, { 124458, 10, -4 }, { 129805, 10, -4 }, { 124666, 10, -4 }, { 109111, 10, -4 }, { 11503, 10, -3 }, { 11425, 10, -3 }, { 98901, 10, -4 }, { 124458, 10, -4 }, { 101798, 10, -4 }, { 109751, 10, -4 }, { 119389, 10, -4 }, { 105061, 10, -4 }, { 129458, 10, -4 }, { 140652, 10, -4 }, { 130019, 10, -4 }, { 146221, 10, -4 }, { 84797, 10, -4 }, { 84835, 10, -4 }, { 140869, 10, -4 }, { 119733, 10, -4 }, { 154823, 10, -4 }, { 154938, 10, -4 }, { 98968, 10, -4 }, { 94002, 10, -4 }, { 99035, 10, -4 }, { 114001, 10, -4 }, { 109035, 10, -4 }, { 79035, 10, -4 }, { 124001, 10, -4 }, { 69035, 10, -4 }, { 64069, 10, -4 }, { 79102, 10, -4 }, { 69102, 10, -4 }, { 84135, 10, -4 }, { 118708, 10, -4 }, { 90474, 10, -4 }, { 93239, 10, -4 }, { 100198, 10, -4 }, { 89006, 10, -4 }, { 89037, 10, -4 }, { 134168, 10, -4 }, { 104414, 10, -4 }, { 104321, 10, -4 }, { 119697, 10, -4 }, { 119851, 10, -4 }, { 108413, 10, -4 }, { 115311, 10, -4 }, { 92701, 10, -4 }, { 97812, 10, -4 }, { 97048, 10, -4 }, { 105783, 10, -4 }, { 115604, 10, -4 }, { 108737, 10, -4 }, { 119341, 10, -4 }, { 125589, 10, -4 }, { 119437, 10, -4 }, { 10294, 10, -3 }, { 99236, 10, -4 }, { 107183, 10, -4 }, { 135658, 10, -4 }, { 146439, 10, -4 }, { 13945, 10, -3 }, { 124182, 10, -4 }, { 131079, 10, -4 }, { 81715, 10, -4 }, { 79478, 10, -4 }, { 87956, 10, -4 }, { 87876, 10, -4 }, { 79416, 10, -4 }, { 81718, 10, -4 }, { 139808, 10, -4 }, { 146705, 10, -4 }, { 11434, 10, -3 }, { 116675, 10, -4 }, { 125126, 10, -4 }, { 157985, 10, -4 }, { 160156, 10, -4 }, { 151661, 10, -4 }, { 92768, 10, -4 }, { 90922, 10, -4 }, { 160459, 10, -4 }, { 102156, 10, -4 }, { 117081, 10, -4 }, { 115235, 10, -4 }, { 75914, 10, -4 }, { 97189, 10, -4 }, { 110989, 10, -4 }, { 62835, 10, -4 }, { 60989, 10, -4 }, { 85302, 10, -4 }, { 135168, 10, -4 }, { 72222, 10, -4 }, { 57802, 10, -4 }, { 50989, 10, -4 }, { 57935, 10, -4 }, { 82289, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 19, 20, 21, 22, 23, 28, 29, 33, 42, 49, 50, 51, 52, 53, 54, 56, 57, 58, 59 }, aid2 { 35, 37, 61, 38, 62, 67, 46, 3, 47, 3, 8, 9, 55, 10, 8, 14, 15, 60, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 173, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07C3E300000000000000000000000000000000000003468C1 820000000000C00000001A00000800000F14B080030208000006008802A0D20802000000200000 00080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C00006000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS ,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a, 5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy -tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;sodium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8a S,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a ,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydrox y-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;sodium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS ,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a, 5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;sodium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS ,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylide ne-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5 -bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;sodium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS ,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a ,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydrox y-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;sodium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C42H62O16.2Na/c1-37(2)21-8-11-42(7)31(20(43)16-18-1 9-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30( 26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16, 19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/t19-,21-,2 2-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MFHFGULLQHUFSK-VLQRKCJKSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 868383324, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C42H62Na2O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 868911619, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C (=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na].[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H] 5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O [C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[Na].[Na]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 267, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 868383324, 10, -6 } } }, count { heavy-atom 60, atom-chiral 19, atom-chiral-def 19, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 6 } }