PC-Compound ::= { id { id cid 2724385 }, 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 }, 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, 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, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 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, 32, 33, 34, 34, 35, 35, 36, 36, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 43, 43, 43, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 49, 49, 49, 50, 50, 51, 51, 51, 52, 52, 53, 53, 53, 54, 55, 55, 55 }, aid2 { 15, 84, 21, 85, 33, 38, 35, 37, 38, 41, 37, 40, 98, 42, 44, 44, 47, 48, 50, 46, 108, 50, 53, 52, 118, 54, 119, 16, 18, 24, 17, 25, 56, 19, 22, 57, 21, 23, 29, 20, 28, 31, 26, 30, 58, 22, 59, 60, 61, 27, 34, 62, 27, 63, 64, 26, 65, 66, 67, 68, 69, 70, 32, 71, 72, 73, 74, 75, 33, 76, 77, 78, 79, 80, 33, 81, 82, 83, 35, 36, 86, 87, 37, 88, 39, 89, 40, 90, 91, 42, 92, 42, 43, 93, 94, 95, 96, 97, 45, 99, 46, 100, 101, 48, 102, 48, 49, 103, 104, 105, 106, 107, 51, 109, 52, 110, 111, 54, 112, 54, 55, 113, 114, 115, 116, 117 }, order { 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, 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 } }, stereo { tetrahedral { center 15, above 1, top 16, bottom 18, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 17, bottom 25, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 19, bottom 22, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 23, bottom 21, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 28, bottom 20, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 19, top 30, bottom 26, below 58, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 18, bottom 22, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 18, top 34, bottom 27, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 3, top 32, bottom 30, below 83, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 3, top 39, bottom 5, below 89, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 7, top 39, bottom 42, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 5, top 42, bottom 43, below 93, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 8, top 40, bottom 41, below 94, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 8, top 45, bottom 9, below 99, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 11, top 45, bottom 48, below 102, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 9, top 48, bottom 49, below 103, parity clockwise, type tetrahedral }, tetrahedral { center 48, above 10, top 46, bottom 47, below 104, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 10, top 51, bottom 12, below 109, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 13, top 51, bottom 54, below 112, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 12, top 54, bottom 55, below 113, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 14, top 52, bottom 53, below 114, 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 }, conformers { { x { { 183157, 10, -4 }, { 174497, 10, -4 }, { 129226, 10, -4 }, { 195754, 10, -4 }, { 120624, 10, -4 }, { 21336, 10, -3 }, { 94586, 10, -4 }, { 94663, 10, -4 }, { 85945, 10, -4 }, { 59945, 10, -4 }, { 60022, 10, -4 }, { 42625, 10, -4 }, { 4274, 10, -3 }, { 25381, 10, -4 }, { 183157, 10, -4 }, { 174497, 10, -4 }, { 165837, 10, -4 }, { 183157, 10, -4 }, { 156737, 10, -4 }, { 156656, 10, -4 }, { 174497, 10, -4 }, { 165837, 10, -4 }, { 192619, 10, -4 }, { 192619, 10, -4 }, { 174658, 10, -4 }, { 165677, 10, -4 }, { 198456, 10, -4 }, { 147468, 10, -4 }, { 183157, 10, -4 }, { 147302, 10, -4 }, { 156814, 10, -4 }, { 13799, 10, -3 }, { 137906, 10, -4 }, { 195726, 10, -4 }, { 189862, 10, -4 }, { 205242, 10, -4 }, { 205259, 10, -4 }, { 120586, 10, -4 }, { 111906, 10, -4 }, { 103265, 10, -4 }, { 111983, 10, -4 }, { 103304, 10, -4 }, { 112022, 10, -4 }, { 85983, 10, -4 }, { 77342, 10, -4 }, { 68663, 10, -4 }, { 77265, 10, -4 }, { 68624, 10, -4 }, { 77227, 10, -4 }, { 51304, 10, -4 }, { 51343, 10, -4 }, { 42702, 10, -4 }, { 33984, 10, -4 }, { 34022, 10, -4 }, { 25304, 10, -4 }, { 181891, 10, -4 }, { 173198, 10, -4 }, { 156689, 10, -4 }, { 169128, 10, -4 }, { 163716, 10, -4 }, { 159731, 10, -4 }, { 198744, 10, -4 }, { 190109, 10, -4 }, { 197993, 10, -4 }, { 176838, 10, -4 }, { 180749, 10, -4 }, { 161704, 10, -4 }, { 169687, 10, -4 }, { 203064, 10, -4 }, { 203064, 10, -4 }, { 15155, 10, -3 }, { 143569, 10, -4 }, { 189357, 10, -4 }, { 183157, 10, -4 }, { 176957, 10, -4 }, { 143329, 10, -4 }, { 151312, 10, -4 }, { 163014, 10, -4 }, { 156862, 10, -4 }, { 150614, 10, -4 }, { 135944, 10, -4 }, { 131873, 10, -4 }, { 132555, 10, -4 }, { 188527, 10, -4 }, { 169128, 10, -4 }, { 185262, 10, -4 }, { 185248, 10, -4 }, { 210252, 10, -4 }, { 120562, 10, -4 }, { 107903, 10, -4 }, { 115873, 10, -4 }, { 97908, 10, -4 }, { 117364, 10, -4 }, { 103328, 10, -4 }, { 118222, 10, -4 }, { 112046, 10, -4 }, { 105822, 10, -4 }, { 94562, 10, -4 }, { 86007, 10, -4 }, { 81346, 10, -4 }, { 73376, 10, -4 }, { 68687, 10, -4 }, { 82623, 10, -4 }, { 686, 10, -2 }, { 71027, 10, -4 }, { 77203, 10, -4 }, { 83427, 10, -4 }, { 60046, 10, -4 }, { 5128, 10, -3 }, { 57444, 10, -4 }, { 53486, 10, -4 }, { 37344, 10, -4 }, { 3396, 10, -3 }, { 28641, 10, -4 }, { 22225, 10, -4 }, { 19923, 10, -4 }, { 28384, 10, -4 }, { 37383, 10, -4 }, { 2, 10, 0 } }, y { { -15584, 10, -4 }, { 19416, 10, -4 }, { -26107, 10, -4 }, { 33149, 10, -4 }, { -11074, 10, -4 }, { 35906, 10, -4 }, { -25973, 10, -4 }, { -5973, 10, -4 }, { -2094, 10, -3 }, { -2584, 10, -3 }, { -584, 10, -3 }, { -25773, 10, -4 }, { 4227, 10, -4 }, { -5706, 10, -4 }, { -5584, 10, -4 }, { -10584, 10, -4 }, { -5584, 10, -4 }, { 4416, 10, -4 }, { -10652, 10, -4 }, { -21068, 10, -4 }, { 9416, 10, -4 }, { 4416, 10, -4 }, { 7464, 10, -4 }, { -8631, 10, -4 }, { -20999, 10, -4 }, { -26276, 10, -4 }, { -584, 10, -4 }, { -5011, 10, -4 }, { 14416, 10, -4 }, { -26565, 10, -4 }, { -652, 10, -4 }, { -10291, 10, -4 }, { -2114, 10, -3 }, { 16969, 10, -4 }, { 25069, 10, -4 }, { 20043, 10, -4 }, { 30043, 10, -4 }, { -21074, 10, -4 }, { -2604, 10, -3 }, { -21007, 10, -4 }, { -604, 10, -3 }, { -11007, 10, -4 }, { 396, 10, -3 }, { -1094, 10, -3 }, { -5907, 10, -4 }, { -10873, 10, -4 }, { -25907, 10, -4 }, { -20873, 10, -4 }, { -35906, 10, -4 }, { -20806, 10, -4 }, { -10807, 10, -4 }, { -5773, 10, -4 }, { -2074, 10, -3 }, { -1074, 10, -3 }, { -25706, 10, -4 }, { -14777, 10, -4 }, { -1334, 10, -4 }, { -29568, 10, -4 }, { 12516, 10, -4 }, { 10243, 10, -4 }, { 334, 10, -3 }, { 8426, 10, -4 }, { -143, 10, -2 }, { -11723, 10, -4 }, { -26803, 10, -4 }, { -19844, 10, -4 }, { -31036, 10, -4 }, { -31005, 10, -4 }, { -4731, 10, -4 }, { 3564, 10, -4 }, { -345, 10, -4 }, { -191, 10, -4 }, { 14416, 10, -4 }, { 20616, 10, -4 }, { 14416, 10, -4 }, { -31325, 10, -4 }, { -31294, 10, -4 }, { -7, 10, -2 }, { 5548, 10, -4 }, { -605, 10, -4 }, { -4438, 10, -4 }, { -11304, 10, -4 }, { -18009, 10, -4 }, { -18684, 10, -4 }, { 22516, 10, -4 }, { 29226, 10, -4 }, { 20929, 10, -4 }, { 1639, 10, -3 }, { -27274, 10, -4 }, { -30774, 10, -4 }, { -30805, 10, -4 }, { -17886, 10, -4 }, { -2961, 10, -4 }, { -4807, 10, -4 }, { 3936, 10, -4 }, { 1016, 10, -3 }, { 3984, 10, -4 }, { -32173, 10, -4 }, { -474, 10, -3 }, { -1173, 10, -4 }, { -1142, 10, -4 }, { -4673, 10, -4 }, { -29027, 10, -4 }, { -27073, 10, -4 }, { -35883, 10, -4 }, { -42106, 10, -4 }, { -3593, 10, -3 }, { 36, 10, -3 }, { -27006, 10, -4 }, { -11907, 10, -4 }, { -4989, 10, -4 }, { -2653, 10, -4 }, { -2694, 10, -3 }, { -13819, 10, -4 }, { -20325, 10, -4 }, { -28786, 10, -4 }, { -31088, 10, -4 }, { 7347, 10, -4 }, { -8786, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 15, 16, 17, 18, 19, 20, 21, 23, 33, 38, 40, 41, 42, 44, 46, 47, 48, 50, 52, 53, 54 }, aid2 { 1, 56, 57, 29, 31, 58, 2, 34, 3, 3, 7, 43, 8, 8, 11, 49, 10, 10, 13, 55, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 145, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C3C000000000000000000000000000001820000003468D1 020000000060C00000001A00000800000F54B08003020800000600880220D20800000000200000 0008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C00006100030 000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S ,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4- hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2 -yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetrad ecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[( 2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy- 6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13- dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthr en-17-yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S ,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-me thyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimeth yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17- yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4 S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis( oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14 -bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phe nanthren-17-yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S ,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4- hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2 -yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetrad ecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3) 52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26 -27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31, 33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+ ,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LTMHDMANZUZIPE-PUGKRICDSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 13, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 780429607, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C41H64O14" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 78093846, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC (C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2 O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@ H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 203, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 780429607, 10, -6 } } }, count { heavy-atom 55, atom-chiral 21, atom-chiral-def 21, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }