PC-Compound ::= { id { id cid 56843880 }, 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, 126, 127 }, element { k, na, 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, h }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 19, value 1 } } }, 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, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 48, 48, 50, 50, 51, 51, 52, 52, 53, 53, 53, 54, 55, 55, 57, 57, 58, 58, 59, 59, 59, 60 }, aid2 { 34, 50, 35, 50, 53, 49, 108, 49, 51, 55, 52, 113, 54, 114, 55, 59, 56, 118, 56, 57, 120, 58, 121, 60, 122, 61, 123, 61, 124, 125, 126, 127, 22, 23, 25, 36, 22, 24, 32, 38, 35, 62, 28, 31, 39, 26, 27, 63, 27, 64, 65, 34, 44, 45, 66, 67, 29, 40, 30, 41, 68, 33, 42, 47, 33, 69, 70, 37, 71, 72, 73, 74, 37, 75, 40, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 43, 88, 89, 46, 90, 91, 46, 48, 49, 95, 96, 97, 92, 93, 94, 98, 99, 100, 101, 102, 103, 104, 105, 51, 106, 52, 107, 54, 109, 54, 56, 110, 111, 57, 112, 58, 115, 60, 116, 60, 61, 117, 119 }, 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, 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 20, above 22, top 25, bottom 23, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 22, top 32, bottom 24, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 20, top 21, bottom 35, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 20, top 28, bottom 31, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 21, top 27, bottom 26, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 28, top 30, bottom 41, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 29, top 33, bottom 42, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 3, top 37, bottom 26, below 75, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 41, top 46, bottom 48, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 3, top 5, bottom 51, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 8, top 50, bottom 52, below 107, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 9, top 54, bottom 51, below 109, parity counterclockwise, type tetrahedral }, tetrahedral { center 53, above 5, top 54, bottom 56, below 110, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 10, top 52, bottom 53, below 111, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 8, top 57, bottom 11, below 112, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 14, top 55, bottom 58, below 115, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 15, top 60, bottom 57, below 116, parity counterclockwise, type tetrahedral }, tetrahedral { center 59, above 11, top 60, bottom 61, below 117, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 16, top 58, bottom 59, below 119, 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, 125, 126, 127 }, conformers { { x { { 0, 10, 0 }, { 100897, 10, -4 }, { 91531, 10, -4 }, { 119481, 10, -4 }, { 82929, 10, -4 }, { 178361, 10, -4 }, { 163262, 10, -4 }, { 74172, 10, -4 }, { 5689, 10, -3 }, { 56968, 10, -4 }, { 56852, 10, -4 }, { 83006, 10, -4 }, { 65686, 10, -4 }, { 74095, 10, -4 }, { 56736, 10, -4 }, { 39454, 10, -4 }, { 30852, 10, -4 }, { 3957, 10, -3 }, { 103447, 10, -4 }, { 136802, 10, -4 }, { 119041, 10, -4 }, { 128141, 10, -4 }, { 145462, 10, -4 }, { 118961, 10, -4 }, { 136962, 10, -4 }, { 109607, 10, -4 }, { 127982, 10, -4 }, { 145462, 10, -4 }, { 154401, 10, -4 }, { 163462, 10, -4 }, { 154401, 10, -4 }, { 109773, 10, -4 }, { 163462, 10, -4 }, { 100211, 10, -4 }, { 128141, 10, -4 }, { 14323, 10, -3 }, { 100294, 10, -4 }, { 119119, 10, -4 }, { 148883, 10, -4 }, { 136802, 10, -4 }, { 154151, 10, -4 }, { 1729, 10, -2 }, { 163462, 10, -4 }, { 10464, 10, -3 }, { 11464, 10, -3 }, { 1729, 10, -2 }, { 172161, 10, -4 }, { 158362, 10, -4 }, { 168362, 10, -4 }, { 8289, 10, -3 }, { 74211, 10, -4 }, { 6557, 10, -3 }, { 74288, 10, -4 }, { 65608, 10, -4 }, { 65493, 10, -4 }, { 74326, 10, -4 }, { 65454, 10, -4 }, { 56775, 10, -4 }, { 48172, 10, -4 }, { 48134, 10, -4 }, { 39532, 10, -4 }, { 135503, 10, -4 }, { 118994, 10, -4 }, { 139143, 10, -4 }, { 143054, 10, -4 }, { 124009, 10, -4 }, { 131992, 10, -4 }, { 161696, 10, -4 }, { 150355, 10, -4 }, { 158338, 10, -4 }, { 113855, 10, -4 }, { 105874, 10, -4 }, { 165553, 10, -4 }, { 169571, 10, -4 }, { 100199, 10, -4 }, { 13848, 10, -3 }, { 147215, 10, -4 }, { 147979, 10, -4 }, { 98249, 10, -4 }, { 94178, 10, -4 }, { 125318, 10, -4 }, { 119166, 10, -4 }, { 112919, 10, -4 }, { 143057, 10, -4 }, { 151004, 10, -4 }, { 154709, 10, -4 }, { 136802, 10, -4 }, { 151926, 10, -4 }, { 148068, 10, -4 }, { 174991, 10, -4 }, { 179009, 10, -4 }, { 109283, 10, -4 }, { 117761, 10, -4 }, { 119998, 10, -4 }, { 99259, 10, -4 }, { 101561, 10, -4 }, { 110022, 10, -4 }, { 179009, 10, -4 }, { 174991, 10, -4 }, { 169102, 10, -4 }, { 177554, 10, -4 }, { 175219, 10, -4 }, { 163695, 10, -4 }, { 1552, 10, -2 }, { 153029, 10, -4 }, { 82866, 10, -4 }, { 79568, 10, -4 }, { 181399, 10, -4 }, { 60212, 10, -4 }, { 79669, 10, -4 }, { 65632, 10, -4 }, { 7085, 10, -3 }, { 51533, 10, -4 }, { 51586, 10, -4 }, { 6543, 10, -3 }, { 51394, 10, -4 }, { 48196, 10, -4 }, { 8303, 10, -3 }, { 42777, 10, -4 }, { 74071, 10, -4 }, { 51355, 10, -4 }, { 3943, 10, -3 }, { 25495, 10, -4 }, { 108816, 10, -4 }, { 98077, 10, -4 }, { 100347, 10, -4 }, { 106547, 10, -4 } }, y { { 82041, 10, -4 }, { 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 }, { 163811, 10, -4 }, { 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 }, { 65386, 10, -4 }, { 134964, 10, -4 }, { 76661, 10, -4 }, { 91586, 10, -4 }, { 8974, 10, -3 }, { 5042, 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 }, { 166911, 10, -4 }, { 160711, 10, -4 }, { 16918, 10, -3 }, { 158441, 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 { 20, 21, 22, 23, 24, 29, 30, 34, 43, 50, 51, 52, 53, 54, 55, 57, 58, 59, 60 }, aid2 { 36, 38, 62, 39, 63, 68, 47, 3, 48, 3, 8, 9, 56, 10, 8, 14, 15, 61, 16 } } } } } }, charge 3, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 9 }, { 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 '00000371F07E3E200040000000000000000000000000000000003468C1 820000000000C00000001A00100800000F14B080030208000006008802A0D20802000000200000 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 "ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6 S)-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]ox y]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydr opyran-2-carboxylic acid" }, { 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 "ammonium;potassium;sodium;(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]o xy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "azanium;potassium;sodium;(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-h eptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy ]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "azanium;potassium;sodium;(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-h eptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-pice n-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane -2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6 S)-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]o xy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahyd ropyran-2-carboxylic acid" }, { 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.K.H3N.Na/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)55-3 5-30(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);;1H3;/ q;+1;;+1/p+1/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 "RTOCNTAVOSEEND-DWJAGBRCSA-O" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 902391636, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C42H66KNNaO16+3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 903058609, 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.[NH4+].[Na+].[K+]" }, { 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.[NH4+].[Na+].[K+]" }, { 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 { 268, 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 { 902391636, 10, -6 } } }, count { heavy-atom 61, 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 4, tautomers 5 } }