PC-Compound ::= { id { id cid 54705187 }, 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, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 48, 48, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 53, 53, 54, 55, 56, 56, 57, 57, 58, 59, 60, 60, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 65, 65, 66, 66, 66, 67, 67, 67, 68, 69, 70, 71, 72, 72, 73, 73, 74, 74, 75, 75, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 87 }, aid2 { 25, 24, 77, 157, 76, 156, 76, 77, 18, 26, 42, 19, 27, 43, 28, 32, 66, 29, 33, 67, 58, 84, 85, 59, 82, 83, 14, 15, 88, 89, 16, 24, 17, 25, 21, 40, 20, 41, 22, 50, 23, 51, 38, 49, 39, 48, 31, 44, 30, 45, 34, 35, 31, 63, 30, 62, 36, 61, 37, 60, 90, 91, 46, 52, 47, 53, 39, 76, 38, 77, 54, 57, 55, 56, 92, 93, 64, 95, 65, 94, 73, 74, 72, 75, 46, 96, 47, 97, 98, 99, 71, 101, 70, 100, 102, 103, 104, 105, 106, 107, 54, 108, 55, 109, 110, 111, 59, 113, 58, 112, 68, 69, 69, 115, 68, 114, 116, 117, 118, 119, 120, 121, 71, 122, 70, 123, 124, 125, 126, 127, 128, 129, 130, 131, 133, 132, 79, 134, 78, 135, 80, 137, 81, 136, 86, 138, 87, 139, 86, 140, 87, 141, 151, 152, 153, 148, 149, 150, 145, 146, 147, 142, 143, 144, 154, 155 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, 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, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 44, ltop 22, lbottom 96, right 46, rtop 32, rbottom 98, parity same, type planar }, planar { left 45, ltop 23, lbottom 97, right 47, rtop 33, rbottom 99, parity same, type planar } }, 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, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157 }, conformers { { x { { 13126, 10, -4 }, { 866, 10, -3 }, { 23386, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 10117, 10, -4 }, { 113797, 10, -4 }, { 113797, 10, -4 }, { 144778, 10, -4 }, { 144778, 10, -4 }, { 180079, 10, -4 }, { 180079, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 29401, 10, -4 }, { 34641, 10, -4 }, { 39249, 10, -4 }, { 110707, 10, -4 }, { 110707, 10, -4 }, { 42669, 10, -4 }, { 34641, 10, -4 }, { 118797, 10, -4 }, { 118797, 10, -4 }, { 1732, 10, -3 }, { 22973, 10, -4 }, { 123797, 10, -4 }, { 123797, 10, -4 }, { 153438, 10, -4 }, { 153438, 10, -4 }, { 126887, 10, -4 }, { 126887, 10, -4 }, { 136118, 10, -4 }, { 136118, 10, -4 }, { 1732, 10, -3 }, { 26393, 10, -4 }, { 153438, 10, -4 }, { 153438, 10, -4 }, { 36241, 10, -4 }, { 25981, 10, -4 }, { 4358, 10, -3 }, { 45821, 10, -4 }, { 107919, 10, -4 }, { 107919, 10, -4 }, { 118797, 10, -4 }, { 118797, 10, -4 }, { 127457, 10, -4 }, { 127457, 10, -4 }, { 4358, 10, -3 }, { 52898, 10, -4 }, { 101196, 10, -4 }, { 101196, 10, -4 }, { 136118, 10, -4 }, { 136118, 10, -4 }, { 144778, 10, -4 }, { 144778, 10, -4 }, { 162377, 10, -4 }, { 162377, 10, -4 }, { 171438, 10, -4 }, { 171438, 10, -4 }, { 162377, 10, -4 }, { 162377, 10, -4 }, { 129675, 10, -4 }, { 129675, 10, -4 }, { 52641, 10, -4 }, { 56092, 10, -4 }, { 144778, 10, -4 }, { 144778, 10, -4 }, { 171438, 10, -4 }, { 171438, 10, -4 }, { 59655, 10, -4 }, { 52641, 10, -4 }, { 111987, 10, -4 }, { 97974, 10, -4 }, { 111987, 10, -4 }, { 97974, 10, -4 }, { 866, 10, -3 }, { 19965, 10, -4 }, { 92096, 10, -4 }, { 106109, 10, -4 }, { 106109, 10, -4 }, { 92096, 10, -4 }, { 188758, 10, -4 }, { 18004, 10, -3 }, { 188758, 10, -4 }, { 18004, 10, -3 }, { 96163, 10, -4 }, { 96163, 10, -4 }, { 20288, 10, -4 }, { 32087, 10, -4 }, { 132784, 10, -4 }, { 132784, 10, -4 }, { 38362, 10, -4 }, { 25981, 10, -4 }, { 43633, 10, -4 }, { 43509, 10, -4 }, { 113428, 10, -4 }, { 113428, 10, -4 }, { 127457, 10, -4 }, { 127457, 10, -4 }, { 54951, 10, -4 }, { 43509, 10, -4 }, { 9928, 10, -3 }, { 953, 10, -2 }, { 103112, 10, -4 }, { 9928, 10, -3 }, { 953, 10, -2 }, { 103112, 10, -4 }, { 130748, 10, -4 }, { 130748, 10, -4 }, { 144778, 10, -4 }, { 144778, 10, -4 }, { 162306, 10, -4 }, { 162306, 10, -4 }, { 162306, 10, -4 }, { 162306, 10, -4 }, { 134691, 10, -4 }, { 133319, 10, -4 }, { 124659, 10, -4 }, { 134691, 10, -4 }, { 133319, 10, -4 }, { 124659, 10, -4 }, { 57998, 10, -4 }, { 60059, 10, -4 }, { 138578, 10, -4 }, { 144778, 10, -4 }, { 150978, 10, -4 }, { 138578, 10, -4 }, { 144778, 10, -4 }, { 150978, 10, -4 }, { 176795, 10, -4 }, { 176795, 10, -4 }, { 57998, 10, -4 }, { 65757, 10, -4 }, { 118153, 10, -4 }, { 95452, 10, -4 }, { 95452, 10, -4 }, { 118153, 10, -4 }, { 8593, 10, -3 }, { 10863, 10, -3 }, { 10863, 10, -3 }, { 8593, 10, -3 }, { 18624, 10, -3 }, { 180017, 10, -4 }, { 173841, 10, -4 }, { 185679, 10, -4 }, { 19414, 10, -3 }, { 191838, 10, -4 }, { 18624, 10, -3 }, { 180017, 10, -4 }, { 173841, 10, -4 }, { 185679, 10, -4 }, { 19414, 10, -3 }, { 191838, 10, -4 }, { 92519, 10, -4 }, { 92519, 10, -4 }, { 3291, 10, -4 }, { 194, 10, -2 } }, y { { 74914, 10, -4 }, { 100235, 10, -4 }, { 46724, 10, -4 }, { 130235, 10, -4 }, { 115235, 10, -4 }, { 57857, 10, -4 }, { 46588, 10, -4 }, { 14433, 10, -3 }, { 162, 10, -2 }, { 113942, 10, -4 }, { 36442, 10, -4 }, { 134183, 10, -4 }, { 90236, 10, -4 }, { 100235, 10, -4 }, { 80839, 10, -4 }, { 105235, 10, -4 }, { 79102, 10, -4 }, { 37078, 10, -4 }, { 134819, 10, -4 }, { 69705, 10, -4 }, { 115235, 10, -4 }, { 312, 10, -2 }, { 128942, 10, -4 }, { 105235, 10, -4 }, { 73178, 10, -4 }, { 46588, 10, -4 }, { 14433, 10, -3 }, { 212, 10, -2 }, { 118942, 10, -4 }, { 134819, 10, -4 }, { 37078, 10, -4 }, { 212, 10, -2 }, { 118942, 10, -4 }, { 115235, 10, -4 }, { 63781, 10, -4 }, { 312, 10, -2 }, { 128942, 10, -4 }, { 62045, 10, -4 }, { 120235, 10, -4 }, { 99889, 10, -4 }, { 87184, 10, -4 }, { 54679, 10, -4 }, { 15242, 10, -3 }, { 212, 10, -2 }, { 118942, 10, -4 }, { 162, 10, -2 }, { 113942, 10, -4 }, { 120582, 10, -4 }, { 67738, 10, -4 }, { 33988, 10, -4 }, { 131729, 10, -4 }, { 312, 10, -2 }, { 128942, 10, -4 }, { 362, 10, -2 }, { 133942, 10, -4 }, { 134288, 10, -4 }, { 36547, 10, -4 }, { 31408, 10, -4 }, { 12915, 10, -3 }, { 113595, 10, -4 }, { 15853, 10, -4 }, { 15242, 10, -3 }, { 54679, 10, -4 }, { 105027, 10, -4 }, { 85454, 10, -4 }, { 62, 10, -2 }, { 103942, 10, -4 }, { 20992, 10, -4 }, { 118733, 10, -4 }, { 75666, 10, -4 }, { 115444, 10, -4 }, { 161556, 10, -4 }, { 53633, 10, -4 }, { 63814, 10, -4 }, { 151375, 10, -4 }, { 120235, 10, -4 }, { 56121, 10, -4 }, { 61724, 10, -4 }, { 169646, 10, -4 }, { 71904, 10, -4 }, { 159465, 10, -4 }, { 129217, 10, -4 }, { 144183, 10, -4 }, { 31475, 10, -4 }, { 46441, 10, -4 }, { 70859, 10, -4 }, { 168601, 10, -4 }, { 92691, 10, -4 }, { 91312, 10, -4 }, { 132904, 10, -4 }, { 35162, 10, -4 }, { 56219, 10, -4 }, { 126435, 10, -4 }, { 92985, 10, -4 }, { 93689, 10, -4 }, { 181, 10, -2 }, { 115842, 10, -4 }, { 1, 10, 0 }, { 107742, 10, -4 }, { 61888, 10, -4 }, { 126782, 10, -4 }, { 39884, 10, -4 }, { 32072, 10, -4 }, { 28091, 10, -4 }, { 137626, 10, -4 }, { 129813, 10, -4 }, { 125833, 10, -4 }, { 343, 10, -2 }, { 132042, 10, -4 }, { 424, 10, -2 }, { 140142, 10, -4 }, { 42746, 10, -4 }, { 140488, 10, -4 }, { 9654, 10, -4 }, { 107395, 10, -4 }, { 148776, 10, -4 }, { 157436, 10, -4 }, { 156064, 10, -4 }, { 51034, 10, -4 }, { 59694, 10, -4 }, { 58323, 10, -4 }, { 101907, 10, -4 }, { 90219, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 103942, 10, -4 }, { 97742, 10, -4 }, { 103942, 10, -4 }, { 17871, 10, -4 }, { 115613, 10, -4 }, { 118564, 10, -4 }, { 74566, 10, -4 }, { 162204, 10, -4 }, { 47969, 10, -4 }, { 145711, 10, -4 }, { 64462, 10, -4 }, { 61075, 10, -4 }, { 17531, 10, -3 }, { 77568, 10, -4 }, { 158817, 10, -4 }, { 46465, 10, -4 }, { 52641, 10, -4 }, { 46418, 10, -4 }, { 26094, 10, -4 }, { 28396, 10, -4 }, { 36856, 10, -4 }, { 144207, 10, -4 }, { 150383, 10, -4 }, { 144159, 10, -4 }, { 123835, 10, -4 }, { 126137, 10, -4 }, { 134598, 10, -4 }, { 75875, 10, -4 }, { 173616, 10, -4 }, { 133335, 10, -4 }, { 41974, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 29, 32, 33, 34, 35, 36, 36, 37, 37, 40, 41, 42, 42, 43, 43, 48, 49, 52, 53, 56, 57, 58, 59, 60, 61, 64, 65, 72, 73, 74, 75, 78, 79, 80, 81 }, aid2 { 18, 26, 19, 27, 28, 32, 29, 33, 16, 24, 17, 25, 21, 40, 20, 41, 22, 23, 38, 49, 39, 48, 31, 30, 34, 35, 31, 30, 36, 61, 37, 60, 52, 53, 39, 38, 54, 57, 55, 56, 64, 65, 73, 74, 72, 75, 71, 70, 54, 55, 59, 58, 68, 69, 69, 68, 71, 70, 79, 78, 80, 81, 86, 87, 86, 87 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 112, 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 8 }, { 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 2 }, { 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 12 }, { 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 '00000371F07FB800000000000000000000000000000162C000003C78C1 830000000000F1FE00001E00000800000C0C819E0432CEF30C1200A80324F24C00828020252220 08D8213C6CD80827F6C0959384714865E011C8D98798E8F48EE0008340001A0000C00106800034 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 "3-carboxy-1-[(3-carboxy-2-oxido-1-naphthyl)methyl]naphthalen -2-olate;2-[(Z)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-N,N,1-trimethyl-qu inolin-1-ium-6-amine" }, { 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 "3-carboxy-1-[(3-carboxy-2-oxido-1-naphthalenyl)methyl]-2-nap hthalenolate;2-[(Z)-2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethenyl]-N,N,1-trimeth yl-6-quinolin-1-iumamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphth alen-2-olate;2-[(Z)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimeth ylquinolin-1-ium-6-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-carboxy-1-[(3-carboxy-2-oxidanidyl-naphthalen-1-yl)methyl] naphthalen-2-olate;2-[(Z)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)ethenyl]-N,N,1- trimethyl-quinolin-1-ium-6-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-carboxy-1-[(3-carboxy-2-oxido-1-naphthyl)methyl]naphthalen -2-olate;[2-[(Z)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-1-methyl-quinolin -1-ium-6-yl]-dimethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(20(2)29(19)24-9-7- 6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1 -5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*6- 18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "OOPDAHSJBRZRPH-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1150535684, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C75H70N6O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11513949, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C) C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C( =C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C\C3=[N+](C4=C(C=C(C=C4)N(C)C)C =C3)C.CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C\C3=[N+](C4=C(C=C(C=C4)N(C)C)C=C3)C.C1=CC= C2C(=C(C(=CC2=C1)C(=O)O)[O-])CC3=C(C(=CC4=CC=CC=C34)C(=O)O)[O-]" }, { 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 { 145, 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 { 1150535684, 10, -6 } } }, count { heavy-atom 87, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 1 } }