PC-Compounds ::= { { id { id cid 54788908 }, 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 { br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 25, 25, 25 }, aid2 { 24, 8, 9, 21, 25, 14, 23, 7, 14, 38, 20, 41, 11, 26, 27, 10, 12, 13, 14, 16, 28, 29, 17, 30, 18, 31, 19, 20, 22, 32, 33, 34, 18, 35, 36, 21, 37, 39, 23, 24, 40, 24, 42, 43, 44 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 19, lbottom 22, right 20, rtop 7, rbottom 39, 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 { { -57166, 10, -4 }, { 4043, 10, -3 }, { -50871, 10, -4 }, { 16954, 10, -4 }, { -65303, 10, -4 }, { 9382, 10, -4 }, { -3798, 10, -4 }, { 43236, 10, -4 }, { 43211, 10, -4 }, { 33149, 10, -4 }, { 3359, 10, -3 }, { 5632, 10, -3 }, { 36194, 10, -4 }, { 19109, 10, -4 }, { -25662, 10, -4 }, { 35892, 10, -4 }, { 59367, 10, -4 }, { 49304, 10, -4 }, { -31898, 10, -4 }, { -12581, 10, -4 }, { -44944, 10, -4 }, { -3365, 10, -3 }, { -53368, 10, -4 }, { -46732, 10, -4 }, { -50168, 10, -4 }, { 42124, 10, -4 }, { 53568, 10, -4 }, { 23271, 10, -4 }, { 34653, 10, -4 }, { 64285, 10, -4 }, { 28698, 10, -4 }, { 46039, 10, -4 }, { 34466, 10, -4 }, { 28841, 10, -4 }, { 6958, 10, -3 }, { 51694, 10, -4 }, { -26081, 10, -4 }, { 10949, 10, -4 }, { -7949, 10, -4 }, { -28733, 10, -4 }, { -6661, 10, -4 }, { -39777, 10, -4 }, { -55308, 10, -4 }, { -55183, 10, -4 } }, y { { 12043, 10, -4 }, { 11263, 10, -4 }, { -777, 10, -3 }, { -64, 10, -4 }, { 3407, 10, -4 }, { -13663, 10, -4 }, { -11515, 10, -4 }, { 2284, 10, -3 }, { -838, 10, -4 }, { -10291, 10, -4 }, { 33914, 10, -4 }, { -3701, 10, -4 }, { -22607, 10, -4 }, { -744, 10, -3 }, { -3798, 10, -4 }, { 46562, 10, -4 }, { -16019, 10, -4 }, { -25471, 10, -4 }, { -7033, 10, -4 }, { -6184, 10, -4 }, { -4722, 10, -4 }, { 2045, 10, -4 }, { 1279, 10, -4 }, { 4534, 10, -4 }, { 3228, 10, -4 }, { 20647, 10, -4 }, { 25968, 10, -4 }, { 30461, 10, -4 }, { 3607, 10, -3 }, { 3524, 10, -4 }, { -3033, 10, -3 }, { 50384, 10, -4 }, { 44707, 10, -4 }, { 54353, 10, -4 }, { -18263, 10, -4 }, { -35086, 10, -4 }, { -11403, 10, -4 }, { -19564, 10, -4 }, { -3726, 10, -4 }, { 4373, 10, -4 }, { -14516, 10, -4 }, { 5744, 10, -4 }, { 12, 10, -1 }, { 419, 10, -4 } }, z { { -28662, 10, -4 }, { 859, 10, -3 }, { 20756, 10, -4 }, { 14542, 10, -4 }, { -166, 10, -4 }, { -2616, 10, -4 }, { 739, 10, -4 }, { 749, 10, -4 }, { 2968, 10, -4 }, { 985, 10, -4 }, { 4708, 10, -4 }, { -841, 10, -4 }, { -4809, 10, -4 }, { 4957, 10, -4 }, { -6131, 10, -4 }, { -3367, 10, -4 }, { -6636, 10, -4 }, { -862, 10, -3 }, { 6581, 10, -4 }, { -8041, 10, -4 }, { 8692, 10, -4 }, { -16778, 10, -4 }, { -2099, 10, -4 }, { -15133, 10, -4 }, { 29631, 10, -4 }, { -995, 10, -3 }, { 2637, 10, -4 }, { 3342, 10, -4 }, { 15407, 10, -4 }, { 717, 10, -4 }, { -6272, 10, -4 }, { -1862, 10, -4 }, { -1406, 10, -3 }, { -305, 10, -4 }, { -9572, 10, -4 }, { -13071, 10, -4 }, { 14624, 10, -4 }, { -10711, 10, -4 }, { -1757, 10, -3 }, { -26188, 10, -4 }, { 9964, 10, -4 }, { 3203, 10, -3 }, { 25548, 10, -4 }, { 38941, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0344032C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752462, 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 { 52282, 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 { "10319926 262 16950281819605528341", "10763959 59 18409443661655517716", "11545043 162 17749112175217267507", "12236239 1 16845291609842003906", "12403259 415 18040435494625978535", "12616971 3 17775291551258798827", "13631057 29 15575010493834847675", "14251764 75 17979644759927397448", "14556957 393 17418085513059308921", "15021287 119 18201166442486201418", "15081414 286 18336830891935178276", "15183329 4 15698281109805148147", "15348495 7 18260837037289091699", "15419008 47 18041000605275199492", "15483637 11 18123469376322869420", "16988056 13 18409160027033431100", "1768 85 18264774426898402296", "17844677 252 18412266103729864277", "21033648 29 17894904144179169757", "21315759 40 17418085516894665191", "21365058 113 18339375063257467244", "21792961 116 18189621554164919086", "22122407 14 18341621386961950265", "221357 26 18339916022698751332", "2303208 19 18041290880286763474", "23081809 10 17132111329623116902", "23522609 53 17059795380533205408", "23559900 14 18411132537343685314", "3004659 81 17203890739220081414", "397830 11 18115879666582963171", "57724786 102 18342749536666310049", "58902169 19 17916851466064595909", "90127 26 18186795877209025439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48699, 10, -2 }, { 18, 10, 0 }, { 32, 10, -1 }, { 203, 10, -2 }, { 832, 10, -2 }, { 504, 10, -2 }, { -38, 10, -2 }, { 52, 10, -2 }, { 188, 10, -2 }, { -811, 10, -2 }, { 4, 10, -1 }, { 54, 10, -1 }, { 3, 10, -1 }, { 273, 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 { 1007481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2823, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 48, 68, 73, 28, 54, 45, 85, 58, 71, 52, 10, 91, 56, 39, 46, 70, 20, 93, 67, 61, 34, 35, 25, 82, 37, 50, 18, 49, 77, 62, 74, 76, 17, 69, 78, 89, 30, 15, 84, 44, 75, 12, 80, 27, 36, 14, 53, 38, 19, 72, 21, 42, 90, 59, 23, 33, 79, 29, 51, 13, 31, 64, 26, 32, 60, 11, 41, 63, 47, 88, 65, 55, 57, 9, 40, 87, 86, 43, 22, 7, 16, 8, 94, 5, 92, 2, 66, 4, 24, 6, 1, 83, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.11", "10 0.09", "12 -0.15", "13 -0.15", "14 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.05", "21 0.09", "22 -0.15", "23 0.54", "24 0.12", "25 0.28", "3 -0.36", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.4", "5 -0.57", "6 -0.41", "7 -0.52", "8 0.28", "9 0.08" } }, { 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 { 8, 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 { "10", "1 1 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 15 19 21 22 23 24 rings", "6 9 10 12 13 17 18 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 8 } } }