PC-Compounds ::= { { id { id cid 69147653 }, 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 }, element { br, s, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20 }, aid2 { 20, 7, 8, 12, 19, 7, 9, 6, 7, 21, 22, 10, 11, 9, 15, 16, 13, 23, 14, 24, 13, 14, 25, 26, 17, 27, 18, 28, 18, 29, 30, 20, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 68982, 10, -4 }, { -26155, 10, -4 }, { 43143, 10, -4 }, { -23379, 10, -4 }, { -6481, 10, -4 }, { 6825, 10, -4 }, { -18308, 10, -4 }, { -37495, 10, -4 }, { -34392, 10, -4 }, { 11306, 10, -4 }, { 14549, 10, -4 }, { 31237, 10, -4 }, { 23512, 10, -4 }, { 26755, 10, -4 }, { -48354, 10, -4 }, { -4246, 10, -3 }, { -56177, 10, -4 }, { -53285, 10, -4 }, { 53259, 10, -4 }, { 66919, 10, -4 }, { -6332, 10, -4 }, { -727, 10, -3 }, { 5381, 10, -4 }, { 11133, 10, -4 }, { 26953, 10, -4 }, { 32328, 10, -4 }, { -50671, 10, -4 }, { -40291, 10, -4 }, { -64629, 10, -4 }, { -59481, 10, -4 }, { 52808, 10, -4 }, { 51877, 10, -4 }, { 74978, 10, -4 }, { 68232, 10, -4 } }, y { { 24031, 10, -4 }, { -13468, 10, -4 }, { 6763, 10, -4 }, { -3019, 10, -4 }, { -20213, 10, -4 }, { -12982, 10, -4 }, { -11827, 10, -4 }, { -1353, 10, -4 }, { 3072, 10, -4 }, { -4624, 10, -4 }, { -14704, 10, -4 }, { 284, 10, -4 }, { 2009, 10, -4 }, { -8072, 10, -4 }, { 3859, 10, -4 }, { 13068, 10, -4 }, { 13743, 10, -4 }, { 18302, 10, -4 }, { 341, 10, -4 }, { 4789, 10, -4 }, { -29265, 10, -4 }, { -23976, 10, -4 }, { -3206, 10, -4 }, { -21131, 10, -4 }, { 8505, 10, -4 }, { -949, 10, -3 }, { 348, 10, -4 }, { 16704, 10, -4 }, { 17912, 10, -4 }, { 25996, 10, -4 }, { -10566, 10, -4 }, { 2939, 10, -4 }, { -16, 10, -4 }, { 3071, 10, -4 } }, z { { 4909, 10, -4 }, { 12378, 10, -4 }, { -553, 10, -4 }, { -11039, 10, -4 }, { -5654, 10, -4 }, { -4292, 10, -4 }, { -2732, 10, -4 }, { 7693, 10, -4 }, { -5202, 10, -4 }, { -14522, 10, -4 }, { 7194, 10, -4 }, { -1781, 10, -4 }, { -13267, 10, -4 }, { 845, 10, -3 }, { 1491, 10, -3 }, { -11057, 10, -4 }, { 8883, 10, -4 }, { -3931, 10, -4 }, { 7195, 10, -4 }, { 2418, 10, -4 }, { 561, 10, -4 }, { -15947, 10, -4 }, { -23521, 10, -4 }, { 15265, 10, -4 }, { -21268, 10, -4 }, { 17661, 10, -4 }, { 24918, 10, -4 }, { -21062, 10, -4 }, { 14296, 10, -4 }, { -8457, 10, -4 }, { 6052, 10, -4 }, { 17758, 10, -4 }, { 8018, 10, -4 }, { -83, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041F1C0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 482007, 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 { 30518, 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 17822012021100784680", "10319926 262 17241058604288660323", "10554248 39 17346885542448681060", "11089746 13 18343011207960080388", "117890 112 18201437017558698464", "12403259 118 17822019705129405133", "12507557 5 17894915118242799141", "12596602 18 17967530168817899096", "12633257 1 16226055508573553195", "12670546 177 14045739296970466547", "12892183 10 17168422645554118979", "13103583 49 15213022630864758665", "13288520 33 8286202755786330663", "13668630 136 10231750093865724257", "14211702 104 7853314054849212968", "14341114 176 17603586283911405162", "14341114 328 16950579778249729751", "14576447 43 11672064134094858646", "14849402 71 16588884511061429772", "14931854 50 12679464149495235045", "15183329 4 14476967774754064956", "15188451 53 15213315153172478129", "15238133 3 17749118763781489644", "15475509 8 18041574559725792710", "15716309 27 12973603335393561240", "16110190 28 17822294621422432324", "17780758 139 15140680280711442325", "17870717 6 12103844549556810641", "18222031 100 11527953353125160950", "18335252 98 17060340739160619871", "193927 3 7925630041901889914", "19784866 240 8718823202321291635", "20281389 69 18410009953425583480", "20567600 247 8574440816051675568", "20621476 66 18413109489678973584", "20871999 31 12463575062703013127", "21033648 29 18115315458393924005", "21054139 6 11600010947010205804", "21065199 12 17313669235611437291", "21307412 95 10951752064234124113", "21521239 73 12031786972809625700", "21637258 2 11025794314796753440", "22393880 68 12751240276866441698", "23198884 109 15985104098256918069", "23379529 103 10735291273622445677", "23402539 116 17275384318009909818", "23402655 69 15195292984365842515", "23522609 53 11748071062210380318", "23559900 14 17534363149610073903", "25122255 55 8862949407036066032", "270888 7 18343301435990872289", "2767999 5 17989483013640869832", "2838139 119 17418089923457368256", "2916195 48 18342175600497599802", "312425 54 15936689272528356281", "33382 64 12107776394685226008", "351380 3 11025800902891808049", "3737641 26 14057545822770315432", "4325135 7 17989202669016089655", "465052 167 12540693722170339312", "5104073 3 16516263949109345464", "559249 180 10737276944973082679", "5718773 13 11097864011947709049", "5924683 9 17895199952221863971", "59682541 35 18335994146880552859", "59682541 52 16415212131064004428", "6328613 192 18200875188523702616", "7226269 152 18343302578562936552", "7970288 3 7925624501463241201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41053, 10, -2 }, { 1653, 10, -2 }, { 2, 10, 0 }, { 135, 10, -2 }, { 1624, 10, -2 }, { 47, 10, -2 }, { -3, 10, -2 }, { 1366, 10, -2 }, { 448, 10, -2 }, { 19, 10, -2 }, { 12, 10, -2 }, { -84, 10, -2 }, { -4, 10, -2 }, { 59, 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 { 857328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2392, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 21, 12, 43, 8, 31, 25, 35, 37, 38, 26, 20, 13, 27, 3, 40, 36, 14, 17, 39, 41, 18, 42, 32, 10, 5, 6, 29, 30, 16, 34, 22, 9, 24, 7, 23, 15, 19, 11, 28, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.08", "20 0.23", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.57", "5 0.32", "6 -0.14", "7 0.2", "8 0.04", "9 0.23" } }, { 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 { 5, 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 { "6", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 2 4 7 8 9 rings", "6 6 10 11 12 13 14 rings", "6 8 9 15 16 17 18 rings" } } }, count { heavy-atom 20, 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 } } }