PC-Compounds ::= { { id { id cid 513472 }, 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 }, element { o, o, o, o, o, o, o, o, n, 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, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 18, 18 }, aid2 { 10, 15, 12, 28, 14, 31, 15, 32, 16, 33, 17, 34, 18, 35, 17, 11, 26, 27, 11, 14, 19, 12, 20, 13, 21, 15, 22, 23, 16, 24, 17, 18, 25, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 14, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 11, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 10, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 4, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 14, bottom 18, below 25, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -1984, 10, -4 }, { -29819, 10, -4 }, { 16135, 10, -4 }, { -15419, 10, -4 }, { 26291, 10, -4 }, { -31005, 10, -4 }, { 4828, 10, -3 }, { -11472, 10, -4 }, { -2154, 10, -4 }, { 2938, 10, -4 }, { -6424, 10, -4 }, { -20802, 10, -4 }, { -2514, 10, -3 }, { 17089, 10, -4 }, { -14962, 10, -4 }, { 26272, 10, -4 }, { -18613, 10, -4 }, { 40791, 10, -4 }, { 3386, 10, -4 }, { -6616, 10, -4 }, { -2164, 10, -3 }, { -3513, 10, -3 }, { -26273, 10, -4 }, { 21511, 10, -4 }, { 22484, 10, -4 }, { 7022, 10, -4 }, { -1118, 10, -4 }, { -26773, 10, -4 }, { 45232, 10, -4 }, { 41581, 10, -4 }, { 12347, 10, -4 }, { -22249, 10, -4 }, { 31975, 10, -4 }, { -33591, 10, -4 }, { 57457, 10, -4 } }, y { { -5287, 10, -4 }, { 2533, 10, -3 }, { 9776, 10, -4 }, { -10346, 10, -4 }, { -3776, 10, -4 }, { -25566, 10, -4 }, { -12409, 10, -4 }, { -2799, 10, -3 }, { 31731, 10, -4 }, { 7336, 10, -4 }, { 18749, 10, -4 }, { 15933, 10, -4 }, { 1952, 10, -4 }, { 8799, 10, -4 }, { -8572, 10, -4 }, { -2827, 10, -4 }, { -21663, 10, -4 }, { -1168, 10, -4 }, { 6987, 10, -4 }, { 19509, 10, -4 }, { 16817, 10, -4 }, { -78, 10, -4 }, { 1911, 10, -4 }, { 18124, 10, -4 }, { -12342, 10, -4 }, { 34161, 10, -4 }, { 31185, 10, -4 }, { 34209, 10, -4 }, { 7793, 10, -4 }, { -598, 10, -4 }, { 1445, 10, -4 }, { -4607, 10, -4 }, { -1129, 10, -3 }, { -34109, 10, -4 }, { -11081, 10, -4 } }, z { { -2066, 10, -4 }, { -2941, 10, -4 }, { -17079, 10, -4 }, { 16813, 10, -4 }, { 15374, 10, -4 }, { 254, 10, -4 }, { 1206, 10, -4 }, { -11242, 10, -4 }, { 3488, 10, -4 }, { 265, 10, -3 }, { -1772, 10, -4 }, { 2854, 10, -4 }, { -153, 10, -3 }, { -2893, 10, -4 }, { 2749, 10, -4 }, { 1083, 10, -4 }, { -3607, 10, -4 }, { -3341, 10, -4 }, { 13616, 10, -4 }, { -12718, 10, -4 }, { 13757, 10, -4 }, { 2544, 10, -4 }, { -12464, 10, -4 }, { 784, 10, -4 }, { -2839, 10, -4 }, { -196, 10, -4 }, { 13614, 10, -4 }, { -398, 10, -4 }, { 1114, 10, -4 }, { -14238, 10, -4 }, { -2037, 10, -3 }, { 20643, 10, -4 }, { 17788, 10, -4 }, { -3817, 10, -4 }, { -172, 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 "0007D5C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356094, 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 { 86404, 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 { "10616163 171 18410857621140913606", "12202030 40 17201949035596313628", "12500047 106 18341605954774605432", "12553582 1 18052260883974964446", "13083527 12 17407650257708478936", "13538477 17 18261668182412296656", "15042514 8 18410016498665585771", "15207287 21 17702938128532210900", "15669948 3 18335979796687940992", "15852999 172 17987519208305625564", "15906896 17 18260275122691424147", "16752209 62 18410002235079286599", "16945 1 18337941290729529993", "20510252 161 18128538158806178872", "20524608 308 18341327808044088867", "20600515 1 18201730513532426216", "20645476 183 17458914738398484113", "20645477 70 17546152469501752967", "20871998 184 18412833468735495007", "21296965 67 18267300026819311787", "21524375 3 18116718417882648845", "21731516 1 18122075448521957595", "23184049 29 18268144434332301620", "232386 152 18336833077819603436", "23402539 116 18200866301882549581", "23419403 2 17108690778695653756", "23557571 272 18200603596076458956", "23559900 14 18270957948124532784", "23598288 3 18261692422764421670", "23598291 2 17894925039416754204", "23598294 1 18339656623378993152", "23728640 28 18338795615628007058", "257057 1 18053657255252018879", "2748010 2 18124053234181245173", "3250762 1 18126267865069181673", "465052 167 17970658327213144385", "559249 180 18044933472874628586", "6338986 31 18053373585468178031", "6992083 37 18187655647878335012", "7364860 26 17765152061238704040", "81228 2 18337101384468932065", "9709674 26 18200033928672893726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3185, 10, -1 }, { 591, 10, -2 }, { 304, 10, -2 }, { 105, 10, -2 }, { 696, 10, -2 }, { 24, 10, -2 }, { 1, 10, -1 }, { -21, 10, -1 }, { 11, 10, -2 }, { -299, 10, -2 }, { -39, 10, -2 }, { 23, 10, -2 }, { -19, 10, -2 }, { -29, 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 { 646089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1825, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 27, 36, 14, 29, 22, 24, 37, 25, 9, 35, 10, 13, 38, 15, 7, 6, 32, 19, 4, 5, 34, 33, 18, 21, 30, 11, 3, 28, 17, 23, 2, 12, 16, 20, 26, 8 } } } } }, 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 -0.56", "10 0.28", "11 0.27", "12 0.28", "14 0.28", "15 0.62", "16 0.28", "17 0.66", "18 0.28", "2 -0.68", "26 0.36", "27 0.36", "28 0.4", "3 -0.68", "31 0.4", "32 0.4", "33 0.4", "34 0.5", "35 0.4", "4 -0.68", "5 -0.68", "6 -0.65", "7 -0.68", "8 -0.57", "9 -0.99" } }, { 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 { 52, 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 { "17", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "1 9 donor", "3 6 8 17 anion", "6 1 10 11 12 13 15 rings" } } }, count { heavy-atom 18, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }