PC-Compounds ::= { { id { id cid 36649951 }, 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 }, element { cl, s, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 18, 3, 4, 7, 14, 24, 28, 10, 11, 12, 13, 15, 19, 24, 44, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 17, 18, 22, 23, 17, 19, 20, 38, 21, 21, 24, 39, 40, 41, 25, 42, 26, 43, 27, 45, 27, 46, 28, 29, 47, 48, 49 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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, 45, 46, 47, 48, 49 }, conformers { { x { { -23979, 10, -4 }, { -20726, 10, -4 }, { -22271, 10, -4 }, { -22989, 10, -4 }, { -68575, 10, -4 }, { 76234, 10, -4 }, { -5315, 10, -4 }, { 21309, 10, -4 }, { -56016, 10, -4 }, { -2152, 10, -4 }, { 6098, 10, -4 }, { 10063, 10, -4 }, { 18444, 10, -4 }, { -31068, 10, -4 }, { 34238, 10, -4 }, { -46079, 10, -4 }, { -37943, 10, -4 }, { -3242, 10, -3 }, { -47334, 10, -4 }, { -54522, 10, -4 }, { -40669, 10, -4 }, { 42438, 10, -4 }, { 38925, 10, -4 }, { -6082, 10, -3 }, { 55325, 10, -4 }, { 51812, 10, -4 }, { 60012, 10, -4 }, { 73444, 10, -4 }, { 84536, 10, -4 }, { -196, 10, -4 }, { -10394, 10, -4 }, { 3641, 10, -4 }, { 808, 10, -3 }, { 7704, 10, -4 }, { 12502, 10, -4 }, { 26857, 10, -4 }, { 16758, 10, -4 }, { -37096, 10, -4 }, { -62388, 10, -4 }, { -48434, 10, -4 }, { -41839, 10, -4 }, { 39051, 10, -4 }, { 32744, 10, -4 }, { -58459, 10, -4 }, { 61441, 10, -4 }, { 55319, 10, -4 }, { 8472, 10, -3 }, { 83093, 10, -4 }, { 94135, 10, -4 } }, y { { -17406, 10, -4 }, { -22935, 10, -4 }, { -2325, 10, -3 }, { -34772, 10, -4 }, { 3523, 10, -3 }, { 25788, 10, -4 }, { -16504, 10, -4 }, { -6737, 10, -4 }, { 20666, 10, -4 }, { -3345, 10, -4 }, { -25977, 10, -4 }, { 2724, 10, -4 }, { -20197, 10, -4 }, { -10076, 10, -4 }, { -1506, 10, -4 }, { 7869, 10, -4 }, { -2205, 10, -4 }, { -7776, 10, -4 }, { 10046, 10, -4 }, { 17733, 10, -4 }, { 2429, 10, -4 }, { -5396, 10, -4 }, { 7599, 10, -4 }, { 25909, 10, -4 }, { -178, 10, -4 }, { 12815, 10, -4 }, { 8928, 10, -4 }, { 14374, 10, -4 }, { 6147, 10, -4 }, { -4756, 10, -4 }, { 3731, 10, -4 }, { -35571, 10, -4 }, { -27711, 10, -4 }, { 5164, 10, -4 }, { 12134, 10, -4 }, { -2698, 10, -3 }, { -19755, 10, -4 }, { -3702, 10, -4 }, { 12758, 10, -4 }, { 2428, 10, -3 }, { 436, 10, -3 }, { -12326, 10, -4 }, { 10637, 10, -4 }, { 24068, 10, -4 }, { -3254, 10, -4 }, { 19846, 10, -4 }, { 8074, 10, -4 }, { -4517, 10, -4 }, { 9015, 10, -4 } }, z { { -24761, 10, -4 }, { 6945, 10, -4 }, { 21327, 10, -4 }, { -1065, 10, -4 }, { 2717, 10, -4 }, { 2407, 10, -4 }, { 3122, 10, -4 }, { 2783, 10, -4 }, { -10799, 10, -4 }, { 9368, 10, -4 }, { 4559, 10, -4 }, { 2526, 10, -4 }, { -2309, 10, -4 }, { 676, 10, -4 }, { 1646, 10, -4 }, { 5165, 10, -4 }, { 9971, 10, -4 }, { -13144, 10, -4 }, { -8532, 10, -4 }, { 12587, 10, -4 }, { -17915, 10, -4 }, { -8947, 10, -4 }, { 11118, 10, -4 }, { 1252, 10, -4 }, { -10068, 10, -4 }, { 9994, 10, -4 }, { -599, 10, -4 }, { -1777, 10, -4 }, { -8248, 10, -4 }, { 20067, 10, -4 }, { 8304, 10, -4 }, { -108, 10, -4 }, { 15204, 10, -4 }, { -7913, 10, -4 }, { 7585, 10, -4 }, { -422, 10, -4 }, { -13145, 10, -4 }, { 20673, 10, -4 }, { 18317, 10, -4 }, { 18875, 10, -4 }, { -28525, 10, -4 }, { -16596, 10, -4 }, { 19527, 10, -4 }, { -20024, 10, -4 }, { -18505, 10, -4 }, { 17506, 10, -4 }, { -19002, 10, -4 }, { -6315, 10, -4 }, { -3848, 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 "022F3BDF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 868724, 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 { 50856, 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 { "10 15 17749111075922041281", "10369192 42 18411986837057284365", "105312 117 18409450305774998895", "10763959 59 18270119141054231288", "11181472 205 18260269656253721124", "11200772 48 17918273164342411783", "11393246 34 9727637198063988497", "11475781 23 18343588439170430132", "12013929 29 18338241561333396276", "12596602 18 11386367049865926694", "12760667 363 10807932678459218743", "12895837 130 18343020029622803973", "12988421 55 17458053863817786451", "13690498 29 17058916956863874799", "13782708 43 8790619108798176808", "14118638 360 18260259789279343747", "14150022 121 18114753754071027419", "14359421 15 12679168376878943269", "14849402 71 13696167236378971726", "14950920 106 13912328992519973599", "15064981 113 16701456732627263300", "15183329 4 17060338504980865036", "15188451 53 7853568011505545549", "15274700 147 16110341032741805360", "15439362 3 18268995280370819511", "15510800 12 11311759692574192677", "15513586 35 16953117584162227157", "15530120 55 16126941196814319404", "15803439 3 16988554680969950511", "17780758 139 12107777506601636543", "18608769 82 18339645650640197419", "18927931 339 12247410024124990231", "190975 80 8430311334529731028", "19438510 23 18259987045996707955", "20691028 202 18335425638385453277", "21033648 29 18041571260194220803", "21054139 6 12535356696997941988", "21095123 145 8935002578069678800", "21279426 13 18343030978048510918", "21307412 95 12750937933519768709", "21315759 148 13551459329477359736", "21401589 2 18040714741179333579", "21424621 283 18409167684020414576", "21623969 137 12035718822190550728", "21756936 100 18409166619480539019", "22393880 68 17417797487386624687", "23389318 12 11455880387530903072", "23559900 14 14261053415916195331", "23569914 152 17197996094142779638", "249057 25 17023753462537286430", "270888 7 18337671919445270177", "2748736 6 18409161108620903328", "2838139 119 18270956835242543919", "312425 54 12252453398194290917", "328310 18 18131072653551246873", "392239 28 14418431974704113349", "4098825 35 17775288248972670143", "4144715 1 17972045996929304410", "484985 159 9583249331679483115", "50009960 94 11454239825920727756", "5104073 3 17821444647094016802", "5718773 13 9583221843656959237", "57634706 229 18335995198583089787", "57724786 102 18188485770409225986", "6086070 43 17774715446490632210", "6327066 14 18409165477013820709", "636775 72 18338514257143434200", "6431902 208 10231762196983311716", "6712543 237 14996290172106459705", "7226269 152 18410293614182263592", "7288768 16 18113902624623002339", "7970288 3 9367051264766524321", "9953998 17 12035721003474586175", "999808 66 10665220467431564192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56411, 10, -2 }, { 2071, 10, -2 }, { 32, 10, -1 }, { 155, 10, -2 }, { 2809, 10, -2 }, { 9, 10, -2 }, { 43, 10, -2 }, { -2131, 10, -2 }, { 309, 10, -2 }, { -453, 10, -2 }, { -44, 10, -2 }, { -151, 10, -2 }, { 55, 10, -2 }, { 17, 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 { 1202877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3155, 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, 27, 33, 43, 46, 64, 28, 29, 24, 34, 56, 35, 18, 58, 60, 17, 10, 44, 16, 59, 23, 49, 38, 40, 6, 52, 31, 51, 41, 14, 30, 9, 53, 67, 54, 21, 25, 63, 8, 37, 3, 47, 5, 36, 66, 19, 61, 48, 15, 22, 50, 12, 62, 13, 32, 11, 45, 42, 4, 39, 57, 7, 55, 20, 2, 65, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.36", "11 0.36", "12 0.37", "13 0.37", "14 -0.01", "15 0.1", "16 -0.14", "17 -0.15", "18 0.18", "19 0.12", "2 1.45", "20 0.2", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "27 0.09", "28 0.42", "29 0.06", "3 -0.65", "38 0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.85", "8 -0.84", "9 -0.55" } }, { 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 { 56, 10, -1 } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 donor", "5 9 16 19 20 24 rings", "6 14 16 17 18 19 21 rings", "6 15 22 23 25 26 27 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }