PC-Compound ::= { id { id cid 42609689 }, 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 { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, 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, 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, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 19, 20, 22, 22, 24, 25, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 48, 48, 49, 49, 50, 50, 50, 51, 51, 52, 52, 52, 53, 54, 54, 54, 55, 55, 56, 56, 56, 57, 58, 58, 59, 59, 61, 61, 63, 63, 64, 64, 65, 65, 66, 66, 70, 70, 72, 72, 73, 73 }, aid2 { 6, 8, 16, 18, 7, 15, 19, 21, 12, 13, 20, 23, 42, 46, 43, 47, 40, 41, 48, 44, 98, 45, 99, 51, 53, 49, 50, 54, 57, 58, 106, 55, 107, 113, 115, 59, 116, 60, 62, 67, 68, 69, 71, 46, 60, 61, 47, 62, 63, 53, 66, 67, 57, 70, 71, 60, 68, 108, 62, 69, 110, 67, 74, 71, 75, 74, 119, 120, 75, 121, 122, 42, 44, 76, 43, 45, 77, 49, 78, 48, 79, 46, 80, 47, 81, 82, 83, 84, 85, 86, 87, 51, 52, 88, 59, 89, 53, 90, 91, 92, 55, 58, 93, 56, 94, 57, 95, 96, 97, 100, 101, 102, 103, 64, 104, 65, 105, 68, 109, 69, 111, 72, 112, 73, 114, 74, 117, 75, 118 }, order { single, single, single, double, single, single, single, double, 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, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 40, above 6, top 44, bottom 42, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 7, top 45, bottom 43, below 77, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 4, top 40, bottom 49, below 78, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 5, top 41, bottom 48, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 9, top 46, bottom 40, below 80, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 10, top 47, bottom 41, below 81, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 4, top 30, bottom 44, below 82, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 5, top 31, bottom 45, below 83, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 13, top 52, bottom 51, below 88, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 11, top 50, bottom 59, below 89, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 11, top 32, bottom 52, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 14, top 55, bottom 58, below 93, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 17, top 56, bottom 54, below 94, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 14, top 33, bottom 56, below 97, 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 { { 35617, 10, -4 }, { 64598, 10, -4 }, { 69129, 10, -4 }, { 50518, 10, -4 }, { 32874, 10, -4 }, { 3155, 10, -3 }, { 55087, 10, -4 }, { 39684, 10, -4 }, { 24827, 10, -4 }, { 57361, 10, -4 }, { 99733, 10, -4 }, { 63251, 10, -4 }, { 75006, 10, -4 }, { 88788, 10, -4 }, { 74108, 10, -4 }, { 26482, 10, -4 }, { 93788, 10, -4 }, { 44753, 10, -4 }, { 67688, 10, -4 }, { 77219, 10, -4 }, { 61507, 10, -4 }, { 91762, 10, -4 }, { 61038, 10, -4 }, { 25107, 10, -4 }, { 20544, 10, -4 }, { 100778, 10, -4 }, { 42428, 10, -4 }, { 31249, 10, -4 }, { 118678, 10, -4 }, { 42428, 10, -4 }, { 37486, 10, -4 }, { 109439, 10, -4 }, { 104666, 10, -4 }, { 33767, 10, -4 }, { 25896, 10, -4 }, { 118099, 10, -4 }, { 120489, 10, -4 }, { 135419, 10, -4 }, { 122299, 10, -4 }, { 37428, 10, -4 }, { 47656, 10, -4 }, { 47428, 10, -4 }, { 37874, 10, -4 }, { 34338, 10, -4 }, { 48701, 10, -4 }, { 42428, 10, -4 }, { 39565, 10, -4 }, { 33807, 10, -4 }, { 53306, 10, -4 }, { 84952, 10, -4 }, { 89952, 10, -4 }, { 91643, 10, -4 }, { 100778, 10, -4 }, { 85698, 10, -4 }, { 93788, 10, -4 }, { 101878, 10, -4 }, { 98788, 10, -4 }, { 76187, 10, -4 }, { 85884, 10, -4 }, { 33767, 10, -4 }, { 51088, 10, -4 }, { 27976, 10, -4 }, { 44918, 10, -4 }, { 51088, 10, -4 }, { 42839, 10, -4 }, { 118099, 10, -4 }, { 109439, 10, -4 }, { 42428, 10, -4 }, { 33328, 10, -4 }, { 100598, 10, -4 }, { 114611, 10, -4 }, { 126759, 10, -4 }, { 106476, 10, -4 }, { 126759, 10, -4 }, { 116422, 10, -4 }, { 31304, 10, -4 }, { 53444, 10, -4 }, { 53551, 10, -4 }, { 31682, 10, -4 }, { 33368, 10, -4 }, { 48376, 10, -4 }, { 36903, 10, -4 }, { 44384, 10, -4 }, { 295, 10, -2 }, { 28667, 10, -4 }, { 47733, 10, -4 }, { 55014, 10, -4 }, { 81575, 10, -4 }, { 93853, 10, -4 }, { 86627, 10, -4 }, { 94743, 10, -4 }, { 105978, 10, -4 }, { 81314, 10, -4 }, { 88264, 10, -4 }, { 107542, 10, -4 }, { 104978, 10, -4 }, { 95973, 10, -4 }, { 20219, 10, -4 }, { 57361, 10, -4 }, { 69991, 10, -4 }, { 75324, 10, -4 }, { 81577, 10, -4 }, { 80744, 10, -4 }, { 56457, 10, -4 }, { 50814, 10, -4 }, { 21466, 10, -4 }, { 88419, 10, -4 }, { 28398, 10, -4 }, { 56457, 10, -4 }, { 2, 10, 0 }, { 47446, 10, -4 }, { 118099, 10, -4 }, { 73752, 10, -4 }, { 94432, 10, -4 }, { 76571, 10, -4 }, { 8924, 10, -3 }, { 132129, 10, -4 }, { 103955, 10, -4 }, { 140789, 10, -4 }, { 135419, 10, -4 }, { 119778, 10, -4 }, { 128465, 10, -4 } }, y { { 7861, 10, -4 }, { -16978, 10, -4 }, { 9952, 10, -4 }, { 34597, 10, -4 }, { -2716, 10, -3 }, { 16996, 10, -4 }, { -13888, 10, -4 }, { -1274, 10, -4 }, { 37687, 10, -4 }, { -35524, 10, -4 }, { 9488, 10, -4 }, { 18042, 10, -4 }, { 1861, 10, -4 }, { -4245, 10, -3 }, { -20068, 10, -4 }, { 3794, 10, -4 }, { -17062, 10, -4 }, { 11928, 10, -4 }, { -7467, 10, -4 }, { 1583, 10, -3 }, { -26489, 10, -4 }, { 28793, 10, -4 }, { 4074, 10, -4 }, { 50475, 10, -4 }, { -40772, 10, -4 }, { -20457, 10, -4 }, { 80475, 10, -4 }, { -73718, 10, -4 }, { -4036, 10, -3 }, { 50475, 10, -4 }, { -44373, 10, -4 }, { -5457, 10, -4 }, { -50541, 10, -4 }, { 65475, 10, -4 }, { -57245, 10, -4 }, { -20457, 10, -4 }, { -57585, 10, -4 }, { -20457, 10, -4 }, { -74811, 10, -4 }, { 25087, 10, -4 }, { -20579, 10, -4 }, { 25087, 10, -4 }, { -185, 10, -2 }, { 34597, 10, -4 }, { -30524, 10, -4 }, { 40475, 10, -4 }, { -34592, 10, -4 }, { -9365, 10, -4 }, { 16996, 10, -4 }, { 2907, 10, -4 }, { 11567, 10, -4 }, { -4525, 10, -4 }, { -457, 10, -4 }, { -3294, 10, -3 }, { -27062, 10, -4 }, { -3294, 10, -3 }, { -4245, 10, -3 }, { -2985, 10, -3 }, { 20702, 10, -4 }, { 55475, 10, -4 }, { 55475, 10, -4 }, { -47463, 10, -4 }, { -51064, 10, -4 }, { 65475, 10, -4 }, { -60846, 10, -4 }, { -457, 10, -4 }, { -15457, 10, -4 }, { 70475, 10, -4 }, { -63936, 10, -4 }, { -59676, 10, -4 }, { -49495, 10, -4 }, { -5457, 10, -4 }, { -67766, 10, -4 }, { -15457, 10, -4 }, { -66721, 10, -4 }, { 26056, 10, -4 }, { -22801, 10, -4 }, { 26056, 10, -4 }, { -18176, 10, -4 }, { 40721, 10, -4 }, { -36716, 10, -4 }, { 4329, 10, -3 }, { -38494, 10, -4 }, { -4905, 10, -4 }, { -12832, 10, -4 }, { 14279, 10, -4 }, { 11037, 10, -4 }, { 8106, 10, -4 }, { 16385, 10, -4 }, { -8169, 10, -4 }, { -9894, 10, -4 }, { 2919, 10, -4 }, { -37324, 10, -4 }, { -24247, 10, -4 }, { -35462, 10, -4 }, { -2757, 10, -3 }, { -47975, 10, -4 }, { 33539, 10, -4 }, { -41724, 10, -4 }, { -30066, 10, -4 }, { -35989, 10, -4 }, { 25162, 10, -4 }, { 17235, 10, -4 }, { 52375, 10, -4 }, { -49149, 10, -4 }, { 7438, 10, -4 }, { -13962, 10, -4 }, { 68575, 10, -4 }, { 68575, 10, -4 }, { -59161, 10, -4 }, { -64995, 10, -4 }, { 5743, 10, -4 }, { -6178, 10, -4 }, { -60324, 10, -4 }, { 21996, 10, -4 }, { 34457, 10, -4 }, { -2357, 10, -4 }, { -7343, 10, -3 }, { -17357, 10, -4 }, { -26657, 10, -4 }, { -80475, 10, -4 }, { -74163, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 40, 41, 42, 43, 44, 45, 46, 47, 50, 51, 53, 54, 55, 57, 61, 63, 64, 65, 66, 70, 72, 73 }, aid2 { 60, 61, 62, 63, 66, 67, 70, 71, 60, 68, 62, 69, 67, 74, 71, 75, 6, 7, 49, 48, 9, 10, 30, 31, 13, 59, 32, 58, 17, 33, 64, 65, 68, 69, 72, 73, 74, 75 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 264, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 26 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 11 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 20 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07FFE03000000000000000000000000000122448900204081 000000000000000000001E00100820000814E18006010003C00710A84023767480800001000200 0800001800508310020080000E40000F17221300C0F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethy l)tetrahydrofuran-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1- yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxo pyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy- 5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl )-3-oxolanyl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidiny l)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidin yl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidi nyl)-4-hydroxy-2-oxolanyl]methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl )oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-y l)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1- yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1 -yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(h ydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-p yrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-b is(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosp horyl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]meth yl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2 -keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphory l]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydr oxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl ]methyl [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl ] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C36H47N10O26P3/c37-21-1-5-43(33(53)39-21)25-9-15(48 )18(67-25)12-63-74(59,60)71-30-20(69-32(28(30)52)46-8-4-24(50)42-36(46)56)14-6 5-75(61,62)72-29-19(68-31(27(29)51)45-7-3-23(49)41-35(45)55)13-64-73(57,58)70- 16-10-26(66-17(16)11-47)44-6-2-22(38)40-34(44)54/h1-8,15-20,25-32,47-48,51-52H ,9-14H2,(H,57,58)(H,59,60)(H,61,62)(H2,37,39,53)(H2,38,40,54)(H,41,49,55)(H,42 ,50,56)/t15-,16-,17+,18+,19+,20+,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "PSVBQVOVMDMDKW-KFJBOGONSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -104, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1128187582, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C36H47N10O26P3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1128731066, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4 =O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OC7CC(OC7CO)N8C=CC(=NC8=O)N )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@@H]3[C@H ](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C= CC(=O)NC6=O)COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=CC(=NC8=O)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 501, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1128187582, 10, -6 } } }, count { heavy-atom 75, atom-chiral 14, atom-chiral-def 14, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 81 } }