PC-Compound ::= { id { id cid 66896578 }, 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 }, element { ca, 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 triplet } } }, bonds { aid1 { 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 45, 45, 45, 46, 46, 46, 48, 48, 49, 49, 50, 50, 51, 51, 51, 52, 53, 53, 55, 55, 56, 56, 57, 57, 57, 58 }, aid2 { 32, 48, 33, 48, 51, 47, 106, 47, 49, 53, 50, 111, 52, 112, 53, 57, 54, 116, 54, 55, 118, 56, 119, 58, 120, 59, 121, 59, 20, 21, 23, 34, 20, 22, 30, 36, 33, 60, 26, 29, 37, 24, 25, 61, 25, 62, 63, 32, 42, 43, 64, 65, 27, 38, 28, 39, 66, 31, 40, 45, 31, 67, 68, 35, 69, 70, 71, 72, 35, 73, 38, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 41, 86, 87, 44, 88, 89, 44, 46, 47, 93, 94, 95, 90, 91, 92, 96, 97, 98, 99, 100, 101, 102, 103, 49, 104, 50, 105, 52, 107, 52, 54, 108, 109, 55, 110, 56, 113, 58, 114, 58, 59, 115, 117 }, 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 18, above 20, top 23, bottom 21, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 20, top 30, bottom 22, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 18, top 19, bottom 33, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 18, top 26, bottom 29, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 19, top 25, bottom 24, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 26, top 28, bottom 39, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 27, top 31, bottom 40, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 2, top 35, bottom 24, below 73, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 39, top 44, bottom 46, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 48, above 2, top 4, bottom 49, below 104, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 7, top 48, bottom 50, below 105, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 8, top 52, bottom 49, below 107, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 4, top 52, bottom 54, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 9, top 50, bottom 51, below 109, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 7, top 55, bottom 10, below 110, parity counterclockwise, type tetrahedral }, tetrahedral { center 55, above 13, top 53, bottom 56, below 113, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 14, top 58, bottom 55, below 114, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 10, top 58, bottom 59, below 115, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 15, top 56, bottom 57, below 117, 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 }, conformers { { x { { 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 }, { 112985, 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 }, { 40022, 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 }, { 6844, 10, -3 }, { 103963, 10, -4 }, { 83473, 10, -4 }, { 129559, 10, -4 }, { 138046, 10, -4 }, { 58507, 10, -4 }, { 68574, 10, -4 }, { 88574, 10, -4 }, { 58574, 10, -4 }, { 103473, 10, -4 }, { 10354, 10, -3 }, { 38507, 10, -4 }, { 28574, 10, -4 }, { 38641, 10, -4 }, { 53674, 10, -4 }, { 6864, 10, -3 }, { 83963, 10, -4 }, { 83895, 10, -4 }, { 88963, 10, -4 }, { 88963, 10, -4 }, { 73479, 10, -4 }, { 73548, 10, -4 }, { 67982, 10, -4 }, { 68271, 10, -4 }, { 98963, 10, -4 }, { 10431, 10, -3 }, { 99172, 10, -4 }, { 83617, 10, -4 }, { 89536, 10, -4 }, { 88755, 10, -4 }, { 73407, 10, -4 }, { 98963, 10, -4 }, { 76303, 10, -4 }, { 84256, 10, -4 }, { 93895, 10, -4 }, { 79567, 10, -4 }, { 103963, 10, -4 }, { 115157, 10, -4 }, { 104524, 10, -4 }, { 120726, 10, -4 }, { 59302, 10, -4 }, { 59341, 10, -4 }, { 115374, 10, -4 }, { 94238, 10, -4 }, { 129328, 10, -4 }, { 129444, 10, -4 }, { 73473, 10, -4 }, { 68507, 10, -4 }, { 7354, 10, -3 }, { 88507, 10, -4 }, { 8354, 10, -3 }, { 5354, 10, -3 }, { 98507, 10, -4 }, { 4354, 10, -3 }, { 38574, 10, -4 }, { 53607, 10, -4 }, { 43607, 10, -4 }, { 5864, 10, -3 }, { 93213, 10, -4 }, { 64979, 10, -4 }, { 67744, 10, -4 }, { 74703, 10, -4 }, { 63511, 10, -4 }, { 63542, 10, -4 }, { 108673, 10, -4 }, { 78919, 10, -4 }, { 78827, 10, -4 }, { 94202, 10, -4 }, { 94356, 10, -4 }, { 82918, 10, -4 }, { 89816, 10, -4 }, { 67207, 10, -4 }, { 72318, 10, -4 }, { 71554, 10, -4 }, { 80288, 10, -4 }, { 90109, 10, -4 }, { 83242, 10, -4 }, { 93847, 10, -4 }, { 100094, 10, -4 }, { 93942, 10, -4 }, { 77446, 10, -4 }, { 73741, 10, -4 }, { 81688, 10, -4 }, { 110163, 10, -4 }, { 120944, 10, -4 }, { 113955, 10, -4 }, { 98687, 10, -4 }, { 105585, 10, -4 }, { 5622, 10, -3 }, { 53983, 10, -4 }, { 62462, 10, -4 }, { 62382, 10, -4 }, { 53921, 10, -4 }, { 56223, 10, -4 }, { 114313, 10, -4 }, { 121211, 10, -4 }, { 88845, 10, -4 }, { 9118, 10, -3 }, { 99632, 10, -4 }, { 13249, 10, -3 }, { 134661, 10, -4 }, { 126166, 10, -4 }, { 67274, 10, -4 }, { 65428, 10, -4 }, { 134964, 10, -4 }, { 76661, 10, -4 }, { 91586, 10, -4 }, { 8974, 10, -3 }, { 5974, 10, -3 }, { 71694, 10, -4 }, { 85494, 10, -4 }, { 3734, 10, -3 }, { 35495, 10, -4 }, { 59807, 10, -4 }, { 109673, 10, -4 }, { 46728, 10, -4 }, { 32307, 10, -4 }, { 25495, 10, -4 }, { 32441, 10, -4 }, { 56794, 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 { 18, 19, 20, 21, 22, 27, 28, 32, 41, 48, 49, 50, 51, 52, 53, 55, 56, 57, 58 }, aid2 { 34, 36, 60, 37, 61, 66, 45, 2, 46, 2, 7, 8, 54, 9, 7, 13, 14, 59, 15 } } } } } }, 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 '00000371F07C3E000000080000000000000000000000000000003468C1 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;calcium" }, { 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;calcium" }, { 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;calcium" }, { 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;calcium" }, { 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;calcium" }, { 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.Ca/c1-37(2)21-8-11-42(7)31(20(43)16-18-19 -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(2 6(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-,22-, 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 "DGJCAUDSIYYCLD-OOFFSTKBSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 862366377, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C42H62CaO16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86301008, 10, -5 } }, { 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.[Ca]" }, { 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.[Ca]" }, { 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 { 862366377, 10, -6 } } }, count { heavy-atom 59, 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 2, tautomers 6 } }