PC-Compounds ::= { { id { id cid 7997655 }, 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 }, element { s, o, o, n, n, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 8, 13, 21, 21, 12, 22, 23, 8, 14, 7, 8, 9, 11, 26, 27, 10, 28, 15, 16, 21, 29, 30, 17, 18, 14, 19, 20, 17, 31, 18, 32, 33, 34, 24, 35, 25, 36, 37, 38, 39, 40, 41, 42, 25, 43, 44 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 9, rtop 10, rbottom 28, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, 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 }, conformers { { x { { -29394, 10, -4 }, { -248, 10, -4 }, { 9545, 10, -4 }, { 59639, 10, -4 }, { -25319, 10, -4 }, { -5392, 10, -4 }, { 465, 10, -4 }, { -19606, 10, -4 }, { 312, 10, -3 }, { 17814, 10, -4 }, { -3001, 10, -4 }, { 45541, 10, -4 }, { -43195, 10, -4 }, { -39015, 10, -4 }, { 24588, 10, -4 }, { 24667, 10, -4 }, { 3853, 10, -3 }, { 38609, 10, -4 }, { -56745, 10, -4 }, { -48762, 10, -4 }, { 2675, 10, -4 }, { 66742, 10, -4 }, { 672, 10, -2 }, { -66186, 10, -4 }, { -62269, 10, -4 }, { -3019, 10, -4 }, { 11364, 10, -4 }, { -783, 10, -4 }, { 768, 10, -4 }, { -13856, 10, -4 }, { 19238, 10, -4 }, { 19377, 10, -4 }, { 43623, 10, -4 }, { 43752, 10, -4 }, { -59877, 10, -4 }, { -45813, 10, -4 }, { 6196, 10, -3 }, { 77023, 10, -4 }, { 67267, 10, -4 }, { 77589, 10, -4 }, { 67386, 10, -4 }, { 63029, 10, -4 }, { -76728, 10, -4 }, { -69755, 10, -4 } }, y { { -6351, 10, -4 }, { -46927, 10, -4 }, { -38623, 10, -4 }, { 8917, 10, -4 }, { 11415, 10, -4 }, { 515, 10, -4 }, { -13134, 10, -4 }, { 2845, 10, -4 }, { 10653, 10, -4 }, { 10204, 10, -4 }, { -23952, 10, -4 }, { 9355, 10, -4 }, { 1749, 10, -4 }, { 1093, 10, -3 }, { 6679, 10, -4 }, { 13312, 10, -4 }, { 6253, 10, -4 }, { 12884, 10, -4 }, { 96, 10, -4 }, { 18722, 10, -4 }, { -37885, 10, -4 }, { -289, 10, -4 }, { 17571, 10, -4 }, { 793, 10, -3 }, { 17129, 10, -4 }, { -16153, 10, -4 }, { -12833, 10, -4 }, { 20503, 10, -4 }, { -20934, 10, -4 }, { -25098, 10, -4 }, { 426, 10, -3 }, { 16049, 10, -4 }, { 358, 10, -3 }, { 15237, 10, -4 }, { -7066, 10, -4 }, { 25937, 10, -4 }, { -10148, 10, -4 }, { -1836, 10, -4 }, { 3609, 10, -4 }, { 1853, 10, -3 }, { 13525, 10, -4 }, { 27702, 10, -4 }, { 6808, 10, -4 }, { 23135, 10, -4 } }, z { { -12054, 10, -4 }, { 9873, 10, -4 }, { -902, 10, -3 }, { 232, 10, -4 }, { 6192, 10, -4 }, { -2271, 10, -4 }, { -5753, 10, -4 }, { -1677, 10, -4 }, { 535, 10, -4 }, { 459, 10, -4 }, { 4482, 10, -4 }, { 309, 10, -4 }, { -5635, 10, -4 }, { 4045, 10, -4 }, { 12038, 10, -4 }, { -11194, 10, -4 }, { 11962, 10, -4 }, { -11269, 10, -4 }, { -8928, 10, -4 }, { 10648, 10, -4 }, { 1568, 10, -4 }, { 8883, 10, -4 }, { -8601, 10, -4 }, { -2244, 10, -4 }, { 742, 10, -3 }, { -15716, 10, -4 }, { -6794, 10, -4 }, { 3075, 10, -4 }, { 14341, 10, -4 }, { 545, 10, -3 }, { 21185, 10, -4 }, { -20286, 10, -4 }, { 21177, 10, -4 }, { -20543, 10, -4 }, { -16464, 10, -4 }, { 18215, 10, -4 }, { 9039, 10, -4 }, { 5421, 10, -4 }, { 19102, 10, -4 }, { -5248, 10, -4 }, { -18776, 10, -4 }, { -8836, 10, -4 }, { -4643, 10, -4 }, { 12514, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "007A08D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812333, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40724, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "102385 1 17760645863066935949", "11036077 3 18410292510180333566", "12236239 1 18260828219858583896", "12516196 113 13334735730202402157", "12549972 3 17843112873588082674", "12597179 24 18187090546304768675", "12788726 201 17761774365987652343", "13533116 47 18130788911417418126", "13540713 5 17986104103567719785", "13968360 50 18334851693579374743", "15183329 4 16988851557451567360", "15849732 13 17894631470144492668", "15927050 60 18411699902566380038", "18681886 176 18336260262158050305", "19311894 1 17338980259703774551", "20554085 129 18059562577559659858", "20681677 155 18337952411169921184", "21033650 10 17558021452789625484", "21054139 6 18343012333610913887", "21360443 120 18408042897101315342", "21424621 283 18342738533197818904", "22224240 67 18411134749478488145", "22956985 138 17900253105124822602", "23402539 116 18131066056286931516", "23559900 14 16415473869990931497", "23569917 315 18410295826043669255", "23598288 3 17753344354565968746", "249057 3 18335142021169478460", "3411729 13 18340488842386869583", "4073 2 18196930183879171528", "474 4 18409169900756230613", "5385378 56 18339647724539201891", "5758199 1 18342460335449765169", "59755656 215 17703793600007477876", "59755656 520 18410287042755459935", "633830 44 18059845212325655309", "6376802 90 17822568297603124767", "6898599 12 17975707391850633948", "7226269 152 18060423525298031816", "7495541 125 11023811912680976437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 1614, 10, -2 }, { 346, 10, -2 }, { 118, 10, -2 }, { 267, 10, -2 }, { 709, 10, -2 }, { 1, 10, -2 }, { -1245, 10, -2 }, { -34, 10, -2 }, { 37, 10, -2 }, { -53, 10, -2 }, { 28, 10, -2 }, { -9, 10, -2 }, { -143, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 105663, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 10, 21, 19, 2, 18, 11, 12, 20, 17, 14, 5, 6, 8, 16, 3, 7, 15, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.03", "11 -0.11", "12 0.1", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "21 0.91", "22 0.37", "23 0.37", "24 -0.15", "25 -0.15", "28 0.15", "3 -0.9", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.84", "43 0.15", "44 0.15", "5 -0.57", "6 -0.09", "7 0.14", "8 0.33", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 21 anion", "5 1 5 8 13 14 rings", "6 10 12 15 16 17 18 rings", "6 13 14 19 20 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }