PC-Compounds ::= { { id { id cid 7239719 }, 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, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 9, 11, 14, 17, 7, 22, 17, 10, 11, 7, 12, 13, 28, 29, 15, 16, 17, 10, 18, 19, 14, 15, 30, 16, 31, 32, 33, 34, 35, 20, 36, 21, 37, 21, 38, 39, 23, 24, 25, 40, 26, 41, 27, 42, 27, 43, 44 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 48652, 10, -4 }, { 20591, 10, -4 }, { -43993, 10, -4 }, { 13806, 10, -4 }, { 45618, 10, -4 }, { -27735, 10, -4 }, { -41501, 10, -4 }, { -227, 10, -3 }, { 56274, 10, -4 }, { 53512, 10, -4 }, { 42507, 10, -4 }, { -25785, 10, -4 }, { -16815, 10, -4 }, { 34184, 10, -4 }, { -12911, 10, -4 }, { -3941, 10, -4 }, { 11432, 10, -4 }, { 64132, 10, -4 }, { 58815, 10, -4 }, { 69256, 10, -4 }, { 66645, 10, -4 }, { -56124, 10, -4 }, { -65245, 10, -4 }, { -59199, 10, -4 }, { -77601, 10, -4 }, { -71552, 10, -4 }, { -80753, 10, -4 }, { -4867, 10, -3 }, { -41951, 10, -4 }, { -34207, 10, -4 }, { -18201, 10, -4 }, { 35321, 10, -4 }, { 37044, 10, -4 }, { -11514, 10, -4 }, { 4376, 10, -4 }, { 66213, 10, -4 }, { 56837, 10, -4 }, { 75363, 10, -4 }, { 70716, 10, -4 }, { -63499, 10, -4 }, { -52063, 10, -4 }, { -84776, 10, -4 }, { -74009, 10, -4 }, { -90373, 10, -4 } }, y { { -4715, 10, -4 }, { -16594, 10, -4 }, { 3501, 10, -4 }, { -38181, 10, -4 }, { 218, 10, -4 }, { -11909, 10, -4 }, { -6762, 10, -4 }, { -21424, 10, -4 }, { 9411, 10, -4 }, { 10388, 10, -4 }, { -822, 10, -3 }, { -22513, 10, -4 }, { -6115, 10, -4 }, { -20297, 10, -4 }, { -27324, 10, -4 }, { -10925, 10, -4 }, { -26554, 10, -4 }, { 18943, 10, -4 }, { 21301, 10, -4 }, { 29643, 10, -4 }, { 30825, 10, -4 }, { 9823, 10, -4 }, { 6049, 10, -4 }, { 19943, 10, -4 }, { 12477, 10, -4 }, { 26373, 10, -4 }, { 22639, 10, -4 }, { -15004, 10, -4 }, { -287, 10, -3 }, { -27094, 10, -4 }, { 2149, 10, -4 }, { -23949, 10, -4 }, { -28336, 10, -4 }, { -35561, 10, -4 }, { -6328, 10, -4 }, { 18084, 10, -4 }, { 22322, 10, -4 }, { 37131, 10, -4 }, { 39216, 10, -4 }, { -1762, 10, -4 }, { 22879, 10, -4 }, { 9575, 10, -4 }, { 34284, 10, -4 }, { 27644, 10, -4 } }, z { { 13806, 10, -4 }, { -1471, 10, -4 }, { -2544, 10, -4 }, { -57, 10, -2 }, { -11326, 10, -4 }, { 4439, 10, -4 }, { 6984, 10, -4 }, { -29, 10, -3 }, { 7511, 10, -4 }, { -6161, 10, -4 }, { -1766, 10, -4 }, { -4409, 10, -4 }, { 10898, 10, -4 }, { -3678, 10, -4 }, { -68, 10, -2 }, { 8507, 10, -4 }, { -2816, 10, -4 }, { 14188, 10, -4 }, { -13381, 10, -4 }, { 6809, 10, -4 }, { -6797, 10, -4 }, { -1774, 10, -4 }, { 8018, 10, -4 }, { -10799, 10, -4 }, { 8796, 10, -4 }, { -10021, 10, -4 }, { -223, 10, -4 }, { 5885, 10, -4 }, { 17241, 10, -4 }, { -9529, 10, -4 }, { 1782, 10, -3 }, { -13955, 10, -4 }, { 3209, 10, -4 }, { -13737, 10, -4 }, { 13762, 10, -4 }, { 24809, 10, -4 }, { -24013, 10, -4 }, { 11785, 10, -4 }, { -12373, 10, -4 }, { 15331, 10, -4 }, { -18445, 10, -4 }, { 16416, 10, -4 }, { -17043, 10, -4 }, { 38, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006E782700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751676, 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 { 35595, 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 17967540060517789395", "10280341 67 18128807737673344672", "10319688 67 16732993024741880377", "10533779 1 18340475751285120136", "10554248 39 17988361464362338190", "10673678 19 18341054038418497143", "10939801 23 18041003989889322476", "10981352 41 11818996292277950032", "11421887 103 18267572675871747536", "12061779 8 17533517865786496276", "12120059 9 9150598012967058273", "12539765 74 17774448162328506167", "12661589 4 10303812064949886196", "12975358 362 18262817163775042781", "1361 4 9871451132769910381", "1361 87 12823001080264180013", "13782708 43 10231747869478593867", "14117953 113 18413392012928359060", "14251764 30 9367351431234529270", "14359421 15 12463301279786514020", "14428016 30 18113612353368880709", "14565420 104 18114180800416379507", "14617042 71 18342182116813048313", "14931854 50 17489595571300685576", "15198563 99 17410768486045593198", "15347591 1 18411138056456509382", "15519825 34 15936984053904093849", "155225 6 18335426824123552716", "15684393 108 10951762006386485320", "15803439 3 16487257702871409966", "15840311 113 18335705996965663671", "16126227 98 18412827997770144595", "16994733 274 18334855039300408969", "17134984 74 11671781573024399164", "17686467 74 18113624509043524153", "19301679 30 11458418016495444843", "19302320 297 18113621213955217644", "19427546 20 18129658737865915135", "20058555 10 18410294675361114225", "2026 5 9079104558990133913", "20398071 356 9079115566172752341", "20691028 202 18410012164943376948", "20715895 44 18410011027019649378", "20771845 171 17131270126519851271", "208703 8 9367076536411836868", "21033648 29 18186806893689896062", "21298829 104 18410292549077821036", "21344244 181 11239989062407300925", "21585481 104 16127829465060051449", "21585482 111 18334295366312835884", "229767 8 10807062995091177181", "23569914 2 16953903507854803245", "23569943 247 9079113363546237165", "24983565 74 8501498089458203897", "25269216 80 16988552559830794229", "270888 7 18411418440531755390", "2748736 6 18411129247182146948", "2838139 119 18263074444862520831", "3504750 166 11818994089687551771", "3534868 343 17201365048772562078", "3627633 1 17690844879386088383", "3862424 121 13110103392004111909", "3918712 181 18272646883436510472", "397830 11 18114758079082190459", "406291 66 8790888475502704193", "4169191 19 18412547587850767929", "437795 160 16660657254858288945", "44249763 50 17845361310247312270", "474113 269 11025799830120350521", "5109719 28 18334870411141426433", "5219985 13 18411699902412977294", "54583773 228 18342734144901337135", "5470011 282 12679454313623982049", "56633871 153 11458425760183985712", "5718773 13 9295293832669609820", "59682541 52 16558761083446624142", "6327066 14 18341612637464370702", "636775 8 8646502847091338872", "6695519 79 18120125886196099707", "6712543 237 15574715802932446801", "6898599 12 18059289967612395087", "9849439 229 18409729577844910638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53691, 10, -2 }, { 2528, 10, -2 }, { 415, 10, -2 }, { 123, 10, -2 }, { 1656, 10, -2 }, { 55, 10, -2 }, { 11, 10, -2 }, { -3224, 10, -2 }, { 1, 10, 0 }, { -212, 10, -2 }, { -112, 10, -2 }, { -81, 10, -2 }, { -39, 10, -2 }, { 84, 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 { 1167868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 233, 63, 210, 479, 409, 337, 368, 252, 88, 6, 459, 385, 138, 197, 410, 43, 249, 419, 287, 172, 87, 336, 177, 147, 183, 402, 202, 428, 439, 253, 20, 263, 113, 340, 40, 198, 145, 2, 13, 96, 425, 266, 104, 137, 265, 148, 114, 56, 255, 366, 14, 305, 26, 243, 141, 8, 211, 22, 181, 130, 124, 349, 66, 116, 55, 52, 219, 164, 28, 207, 23, 234, 290, 348, 209, 61, 230, 304, 77, 27, 397, 203, 7, 383, 496, 16, 149, 258, 241, 411, 365, 84, 46, 485, 270, 298, 291, 432, 379, 401, 451, 90, 499, 44, 117, 89, 110, 31, 24, 173, 214, 75, 51, 73, 50, 456, 442, 179, 80, 220, 184, 12, 29, 352, 472, 32, 131, 122, 314 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.23", "11 0.2", "12 -0.15", "13 -0.15", "14 0.46", "15 -0.15", "16 -0.15", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.36", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.14", "7 0.42", "8 0.09", "9 0.04" } }, { 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 { 7, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 9 10 11 rings", "6 22 23 24 25 26 27 rings", "6 6 8 12 13 15 16 rings", "6 9 10 18 19 20 21 rings" } } }, count { heavy-atom 27, 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 1 } } }