PC-Compounds ::= { { id { id cid 54680761 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 12, 36, 10, 4, 6, 10, 5, 7, 8, 14, 8, 16, 12, 15, 17, 10, 11, 12, 13, 23, 24, 19, 25, 26, 18, 27, 18, 28, 20, 29, 21, 30, 31, 22, 32, 33, 21, 34, 35, 37, 38, 39 }, order { single, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -2344, 10, -3 }, { -10804, 10, -4 }, { 4961, 10, -4 }, { 8167, 10, -4 }, { 21752, 10, -4 }, { 16461, 10, -4 }, { -718, 10, -4 }, { 27072, 10, -4 }, { -18235, 10, -4 }, { -8209, 10, -4 }, { -32451, 10, -4 }, { -14663, 10, -4 }, { -3907, 10, -3 }, { 27083, 10, -4 }, { 4779, 10, -4 }, { 18547, 10, -4 }, { 40071, 10, -4 }, { 18459, 10, -4 }, { -534, 10, -2 }, { 31519, 10, -4 }, { 42149, 10, -4 }, { -60031, 10, -4 }, { -32435, 10, -4 }, { -38509, 10, -4 }, { -39173, 10, -4 }, { -33377, 10, -4 }, { 37678, 10, -4 }, { -1558, 10, -4 }, { 10413, 10, -4 }, { 48474, 10, -4 }, { 22494, 10, -4 }, { -53417, 10, -4 }, { -59312, 10, -4 }, { 33301, 10, -4 }, { 52158, 10, -4 }, { -32576, 10, -4 }, { -54554, 10, -4 }, { -7027, 10, -3 }, { -60453, 10, -4 } }, y { { -26475, 10, -4 }, { 20133, 10, -4 }, { 4364, 10, -4 }, { -8893, 10, -4 }, { -10002, 10, -4 }, { 1204, 10, -3 }, { -19654, 10, -4 }, { 3238, 10, -4 }, { -2939, 10, -4 }, { 8318, 10, -4 }, { 1129, 10, -4 }, { -15854, 10, -4 }, { 7055, 10, -4 }, { -22851, 10, -4 }, { -32338, 10, -4 }, { 25903, 10, -4 }, { 8494, 10, -4 }, { -33896, 10, -4 }, { 1142, 10, -3 }, { 30837, 10, -4 }, { 22272, 10, -4 }, { 17699, 10, -4 }, { 8604, 10, -4 }, { -7072, 10, -4 }, { -367, 10, -4 }, { 15682, 10, -4 }, { -2428, 10, -3 }, { -41172, 10, -4 }, { 32782, 10, -4 }, { 1916, 10, -4 }, { -43855, 10, -4 }, { 18673, 10, -4 }, { 2786, 10, -4 }, { 41533, 10, -4 }, { 26306, 10, -4 }, { -2325, 10, -3 }, { 26581, 10, -4 }, { 20726, 10, -4 }, { 10614, 10, -4 } }, z { { -383, 10, -3 }, { -6309, 10, -4 }, { -213, 10, -3 }, { -288, 10, -4 }, { 2086, 10, -4 }, { -97, 10, -3 }, { -709, 10, -4 }, { 1666, 10, -4 }, { -5275, 10, -4 }, { -4713, 10, -4 }, { -8053, 10, -4 }, { -3408, 10, -4 }, { 4331, 10, -4 }, { 4244, 10, -4 }, { 1461, 10, -4 }, { -1992, 10, -4 }, { 3316, 10, -4 }, { 3896, 10, -4 }, { 1269, 10, -4 }, { -317, 10, -4 }, { 2299, 10, -4 }, { 13425, 10, -4 }, { -16104, 10, -4 }, { -12032, 10, -4 }, { 12413, 10, -4 }, { 7996, 10, -4 }, { 6152, 10, -4 }, { 1277, 10, -4 }, { -4027, 10, -4 }, { 5367, 10, -4 }, { 5553, 10, -4 }, { -6952, 10, -4 }, { -2001, 10, -4 }, { -1077, 10, -4 }, { 3568, 10, -4 }, { -3883, 10, -4 }, { 16735, 10, -4 }, { 11017, 10, -4 }, { 21759, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425CB900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 501785, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35832, 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 17477178993391434256", "10382601 240 18114174233394844770", "10411042 1 17689996735077172263", "10493431 412 18338799030322133985", "10967382 1 18337381665460493486", "1100329 8 18410006611820162722", "12107183 9 17765439738892242617", "12173636 292 17834388300213600486", "12390115 104 18195822983410869164", "12403260 363 18049988189588177286", "12553582 1 18122332485346354910", "12633257 1 18263065708745760864", "12644460 14 18334011653325120451", "12788726 201 17618505823054761414", "13140716 1 18335699463840663539", "13540713 5 18341596144969717975", "13583140 156 16372103642307203692", "13785724 45 17550678708022819471", "138480 1 18121775024371446862", "13878862 14 18193537997113180781", "14178342 30 18194951053520184179", "14739800 52 17489008405942036585", "14790565 3 18264214792733937540", "15081414 286 18124594189206717230", "15196674 1 18265608969620105876", "15475509 35 16733548187423852083", "15475509 8 17484546454749626422", "15475509 84 17840027343092117801", "16945 1 18336814308670328910", "18785283 64 18334296435426674603", "19591789 44 18192427696068042702", "19784866 9 18413388743545792721", "20157964 124 18410571744196998077", "20510252 161 17981044437811889650", "20739085 24 18260275113680139365", "21041028 32 17978506434230839165", "21197605 99 18264219165817597835", "21421861 104 18188482476406219528", "2334 1 18120365725205180718", "23558518 356 18045782557395916034", "23559900 14 18198059386811439492", "238 59 17541043871868627294", "23845131 108 18333732446761724267", "25147074 1 18201140110506251727", "2748010 2 18191022502869743862", "283562 15 17906163311073677799", "3091708 16 9619969699583872434", "31174 14 18190741929867586399", "335352 9 18410571791124737852", "350125 39 18265616476843339036", "474 4 18411417319524042857", "5104073 3 18190731119672487800", "58807428 26 18335689585768830130", "6034566 193 17900277582185477885", "633830 44 18271524303306720228", "7364860 26 18338510851080718502", "8272917 22 18340491071263698301", "84936 182 18200586007499612488", "9709674 26 17980201117447910702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43603, 10, -2 }, { 887, 10, -2 }, { 403, 10, -2 }, { 81, 10, -2 }, { 1276, 10, -2 }, { 168, 10, -2 }, { 8, 10, -2 }, { -731, 10, -2 }, { 269, 10, -2 }, { -313, 10, -2 }, { 28, 10, -2 }, { 61, 10, -2 }, { -13, 10, -2 }, { -96, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 977031, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 233, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 6, 8, 1, 7, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.53", "10 0.56", "11 0.14", "12 0.05", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.29", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.15", "6 -0.15", "7 0.03", "9 -0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "7", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "5 3 4 5 6 8 rings", "6 3 4 7 9 10 12 rings", "6 4 5 7 14 15 18 rings", "6 6 8 16 17 20 21 rings" } } }, count { heavy-atom 22, 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 3 } } }