PC-Compounds ::= { { id { id cid 44630310 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 }, charge { { aid 10, value -1 }, { aid 17, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 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, 54, 55, 117, 56, 118, 58, 119, 59, 120, 59, 121, 122, 123, 124, 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, 90, 91, 92, 93, 94, 95, 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, 116 }, order { single, single, double, single, single, single, single, double, 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, 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 1, 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 1, top 3, bottom 49, below 104, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 6, top 48, bottom 50, below 105, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 7, top 52, bottom 49, below 107, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 3, top 52, bottom 54, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 8, top 50, bottom 51, below 109, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 6, top 55, bottom 9, below 110, parity counterclockwise, type tetrahedral }, tetrahedral { center 55, above 12, top 53, bottom 56, below 113, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 13, top 58, bottom 55, below 114, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 9, top 58, bottom 59, below 115, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 14, top 56, bottom 57, below 116, 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, 123, 124 }, conformers { { x { { 74436, 10, -4 }, { 57485, 10, -4 }, { 57115, 10, -4 }, { 64512, 10, -4 }, { 49648, 10, -4 }, { 74436, 10, -4 }, { 57115, 10, -4 }, { 39795, 10, -4 }, { 65775, 10, -4 }, { 31134, 10, -4 }, { 39795, 10, -4 }, { 91756, 10, -4 }, { 91756, 10, -4 }, { 74436, 10, -4 }, { 57115, 10, -4 }, { 48455, 10, -4 }, { 5369, 10, -4 }, { 83446, 10, -4 }, { 74685, 10, -4 }, { 74805, 10, -4 }, { 83408, 10, -4 }, { 83686, 10, -4 }, { 92566, 10, -4 }, { 83811, 10, -4 }, { 92686, 10, -4 }, { 74728, 10, -4 }, { 74528, 10, -4 }, { 83488, 10, -4 }, { 92488, 10, -4 }, { 65186, 10, -4 }, { 92528, 10, -4 }, { 74436, 10, -4 }, { 66126, 10, -4 }, { 93288, 10, -4 }, { 6506, 10, -3 }, { 66044, 10, -4 }, { 93262, 10, -4 }, { 66087, 10, -4 }, { 64988, 10, -4 }, { 83529, 10, -4 }, { 64779, 10, -4 }, { 93811, 10, -4 }, { 88878, 10, -4 }, { 74112, 10, -4 }, { 92089, 10, -4 }, { 5478, 10, -3 }, { 59646, 10, -4 }, { 65775, 10, -4 }, { 65775, 10, -4 }, { 57115, 10, -4 }, { 48455, 10, -4 }, { 48455, 10, -4 }, { 74436, 10, -4 }, { 39795, 10, -4 }, { 83096, 10, -4 }, { 83096, 10, -4 }, { 65775, 10, -4 }, { 74436, 10, -4 }, { 57115, 10, -4 }, { 8215, 10, -3 }, { 91079, 10, -4 }, { 98686, 10, -4 }, { 94589, 10, -4 }, { 94844, 10, -4 }, { 98782, 10, -4 }, { 67267, 10, -4 }, { 94556, 10, -4 }, { 98601, 10, -4 }, { 63163, 10, -4 }, { 59065, 10, -4 }, { 98633, 10, -4 }, { 94641, 10, -4 }, { 79811, 10, -4 }, { 94388, 10, -4 }, { 99389, 10, -4 }, { 92188, 10, -4 }, { 58964, 10, -4 }, { 62902, 10, -4 }, { 69165, 10, -4 }, { 60687, 10, -4 }, { 62923, 10, -4 }, { 92209, 10, -4 }, { 99372, 10, -4 }, { 94316, 10, -4 }, { 60706, 10, -4 }, { 5886, 10, -3 }, { 63011, 10, -4 }, { 89634, 10, -4 }, { 85642, 10, -4 }, { 93858, 10, -4 }, { 100011, 10, -4 }, { 93763, 10, -4 }, { 83532, 10, -4 }, { 92019, 10, -4 }, { 94223, 10, -4 }, { 78067, 10, -4 }, { 70084, 10, -4 }, { 95251, 10, -4 }, { 97422, 10, -4 }, { 88928, 10, -4 }, { 54685, 10, -4 }, { 48581, 10, -4 }, { 54876, 10, -4 }, { 65775, 10, -4 }, { 71145, 10, -4 }, { 6133, 10, -3 }, { 62484, 10, -4 }, { 48455, 10, -4 }, { 43086, 10, -4 }, { 79805, 10, -4 }, { 51746, 10, -4 }, { 39795, 10, -4 }, { 88465, 10, -4 }, { 83096, 10, -4 }, { 60406, 10, -4 }, { 69066, 10, -4 }, { 91756, 10, -4 }, { 97126, 10, -4 }, { 79805, 10, -4 }, { 62484, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 8469, 10, -4 } }, y { { 631, 10, -2 }, { 105002, 10, -4 }, { 631, 10, -2 }, { 168819, 10, -4 }, { 159928, 10, -4 }, { 431, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 281, 10, -2 }, { 581, 10, -2 }, { 731, 10, -2 }, { 331, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 8707, 10, -3 }, { 110102, 10, -4 }, { 94653, 10, -4 }, { 105069, 10, -4 }, { 120102, 10, -4 }, { 8941, 10, -3 }, { 105069, 10, -4 }, { 78561, 10, -4 }, { 94653, 10, -4 }, { 125069, 10, -4 }, { 135483, 10, -4 }, { 140795, 10, -4 }, { 125206, 10, -4 }, { 8941, 10, -3 }, { 135622, 10, -4 }, { 731, 10, -2 }, { 110035, 10, -4 }, { 111877, 10, -4 }, { 78561, 10, -4 }, { 99687, 10, -4 }, { 118404, 10, -4 }, { 120035, 10, -4 }, { 140653, 10, -4 }, { 151645, 10, -4 }, { 151501, 10, -4 }, { 78638, 10, -4 }, { 6994, 10, -3 }, { 157034, 10, -4 }, { 145895, 10, -4 }, { 151346, 10, -4 }, { 160083, 10, -4 }, { 581, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 581, 10, -2 }, { 481, 10, -2 }, { 331, 10, -2 }, { 631, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 100791, 10, -4 }, { 85217, 10, -4 }, { 104079, 10, -4 }, { 11093, 10, -3 }, { 88841, 10, -4 }, { 95785, 10, -4 }, { 131064, 10, -4 }, { 119361, 10, -4 }, { 126243, 10, -4 }, { 95271, 10, -4 }, { 8842, 10, -3 }, { 134537, 10, -4 }, { 141451, 10, -4 }, { 7001, 10, -3 }, { 105775, 10, -4 }, { 112977, 10, -4 }, { 117978, 10, -4 }, { 79693, 10, -4 }, { 72749, 10, -4 }, { 105044, 10, -4 }, { 102807, 10, -4 }, { 94329, 10, -4 }, { 112294, 10, -4 }, { 117351, 10, -4 }, { 124514, 10, -4 }, { 123115, 10, -4 }, { 141596, 10, -4 }, { 134776, 10, -4 }, { 150561, 10, -4 }, { 157474, 10, -4 }, { 72438, 10, -4 }, { 78686, 10, -4 }, { 84838, 10, -4 }, { 66798, 10, -4 }, { 64594, 10, -4 }, { 73081, 10, -4 }, { 161809, 10, -4 }, { 161747, 10, -4 }, { 140562, 10, -4 }, { 149057, 10, -4 }, { 151228, 10, -4 }, { 157546, 10, -4 }, { 151251, 10, -4 }, { 145147, 10, -4 }, { 643, 10, -2 }, { 512, 10, -2 }, { 17414, 10, -3 }, { 4, 10, 0 }, { 643, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 3, 10, 0 }, { 369, 10, -2 }, { 25, 10, -1 }, { 119, 10, -2 }, { 212, 10, -2 }, { 1, 10, 0 }, { 393, 10, -2 }, { 162, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 9017, 10, -3 }, { 8397, 10, -3 }, { 92439, 10, -4 }, { 81701, 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, 1, 46, 1, 6, 7, 54, 8, 6, 12, 13, 59, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 173, 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 16 }, { 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 8 }, { 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 6 }, { 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 '00000371F07E3E000000000000000000000000000000000000003468 C1820000000000C00000001A00100800000F14B080030208000006008802A0D208020000002000 0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000 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 "ammonium;(2S,3S,4S,5R,6S)-6-[[(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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3, 4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carbox ylate" }, { 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 "ammonium;(2S,3S,4S,5R,6S)-6-[[(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]-5-[[(2R,3R,4S,5S,6S)-6-carboxy-3 ,4,5-trihydroxy-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanecarboxylate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azanium;(2S,3S,4S,5R,6S )-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS )-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-ox o-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-pi cen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy -3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azanium;(2S,3S,4S,5R,6S)-6-[[(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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4 ,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR, 14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a, 5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-c arboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ammonium;(2S,3S,4S,5R,6S)-6-[[(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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3 ,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carbo xylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C42H62O16.H3N/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)55-35-3 0(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);1H3/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 "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ILRKKHJEINIICQ-OOFFSTKBSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "839.43033499" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C42H65NO16" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "840.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, 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.[NH4+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, 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.[NH4+]" }, { 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 { 271, 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 "839.43033499" } }, 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 -1 } } }