PC-Compounds ::= { { id { id cid 1994282 }, 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, 45, 46, 47, 48, 49 }, element { o, o, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 17, 17, 17, 17, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 18, 20, 16, 18, 16, 20, 21, 44, 7, 8, 9, 10, 11, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 14, 36, 15, 37, 14, 15, 16, 38, 39, 18, 19, 40, 41, 20, 42, 43, 22, 23, 24, 45, 25, 46, 26, 47, 26, 48, 49 }, order { single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 45, 46, 47, 48, 49 }, conformers { { x { { -15013, 10, -4 }, { -44375, 10, -4 }, { -9113, 10, -4 }, { -1922, 10, -4 }, { -32072, 10, -4 }, { 51125, 10, -4 }, { 376, 10, -2 }, { 49798, 10, -4 }, { 55495, 10, -4 }, { 62541, 10, -4 }, { 26821, 10, -4 }, { 36928, 10, -4 }, { 13469, 10, -4 }, { 1455, 10, -3 }, { 24659, 10, -4 }, { 84, 10, -3 }, { -31974, 10, -4 }, { -18481, 10, -4 }, { -42543, 10, -4 }, { -3992, 10, -3 }, { -27516, 10, -4 }, { -1973, 10, -3 }, { -30929, 10, -4 }, { -15231, 10, -4 }, { -26429, 10, -4 }, { -1858, 10, -3 }, { 46346, 10, -4 }, { 59427, 10, -4 }, { 42726, 10, -4 }, { 56179, 10, -4 }, { 65333, 10, -4 }, { 48539, 10, -4 }, { 64483, 10, -4 }, { 60454, 10, -4 }, { 71928, 10, -4 }, { 27423, 10, -4 }, { 45278, 10, -4 }, { 5978, 10, -4 }, { 24161, 10, -4 }, { -31783, 10, -4 }, { -34996, 10, -4 }, { -52373, 10, -4 }, { -43336, 10, -4 }, { -29171, 10, -4 }, { -17051, 10, -4 }, { -36943, 10, -4 }, { -9113, 10, -4 }, { -29026, 10, -4 }, { -15074, 10, -4 } }, y { { 31831, 10, -4 }, { -921, 10, -4 }, { 17965, 10, -4 }, { 2773, 10, -3 }, { -2292, 10, -4 }, { -7089, 10, -4 }, { 87, 10, -4 }, { -21684, 10, -4 }, { -7047, 10, -4 }, { -588, 10, -4 }, { -4918, 10, -4 }, { 11163, 10, -4 }, { 12881, 10, -4 }, { 1588, 10, -4 }, { 1767, 10, -3 }, { 1958, 10, -3 }, { 28375, 10, -4 }, { 25627, 10, -4 }, { 18474, 10, -4 }, { 3979, 10, -4 }, { -15689, 10, -4 }, { -20175, 10, -4 }, { -24029, 10, -4 }, { -33378, 10, -4 }, { -37232, 10, -4 }, { -41906, 10, -4 }, { -22083, 10, -4 }, { -26902, 10, -4 }, { -27476, 10, -4 }, { 3185, 10, -4 }, { -11732, 10, -4 }, { -12549, 10, -4 }, { 9728, 10, -4 }, { -642, 10, -4 }, { -6098, 10, -4 }, { -1369, 10, -3 }, { 15311, 10, -4 }, { -2394, 10, -4 }, { 26483, 10, -4 }, { 27835, 10, -4 }, { 38581, 10, -4 }, { 21203, 10, -4 }, { 19324, 10, -4 }, { 3218, 10, -4 }, { -13608, 10, -4 }, { -21172, 10, -4 }, { -37015, 10, -4 }, { -43884, 10, -4 }, { -52185, 10, -4 } }, z { { -9731, 10, -4 }, { 1581, 10, -3 }, { 6842, 10, -4 }, { -12557, 10, -4 }, { -415, 10, -3 }, { 2975, 10, -4 }, { 155, 10, -3 }, { -1885, 10, -4 }, { 17784, 10, -4 }, { -5168, 10, -4 }, { 8408, 10, -4 }, { -6522, 10, -4 }, { -1004, 10, -4 }, { 711, 10, -3 }, { -782, 10, -3 }, { -2341, 10, -4 }, { 6968, 10, -4 }, { 1851, 10, -4 }, { 1634, 10, -4 }, { 5486, 10, -4 }, { -4182, 10, -4 }, { -14723, 10, -4 }, { 6334, 10, -4 }, { -14748, 10, -4 }, { 631, 10, -3 }, { -4231, 10, -4 }, { -12286, 10, -4 }, { -1375, 10, -4 }, { 4151, 10, -4 }, { 21668, 10, -4 }, { 19006, 10, -4 }, { 24214, 10, -4 }, { -2003, 10, -4 }, { -15931, 10, -4 }, { -3781, 10, -4 }, { 14758, 10, -4 }, { -12019, 10, -4 }, { 12486, 10, -4 }, { -1417, 10, -3 }, { 1792, 10, -3 }, { 435, 10, -3 }, { 5661, 10, -4 }, { -9278, 10, -4 }, { -12201, 10, -4 }, { -22954, 10, -4 }, { 14834, 10, -4 }, { -22951, 10, -4 }, { 14494, 10, -4 }, { -4248, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001E6E2A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 710389, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10462674 125 16050364722266760062", "10483366 6 18270660058009839895", "11014199 57 18051408762463691110", "11315621 246 18336557062252624782", "11524674 6 17845366665791884589", "11578080 2 17845644988542448240", "12174731 88 17971173860533173066", "12422481 6 18198081217122286243", "12522641 33 17903634087155374037", "12553582 1 18334563672613218475", "12633257 1 17846789519869805113", "13726171 33 17768005203719184324", "14020679 6 17059506127576820689", "14251757 5 18413110558830359682", "14279260 333 17822571612954712658", "14866123 147 18411978027362597907", "15439362 3 17399794896434050525", "15927050 60 17693655923249916245", "16110190 28 18339651138732253456", "16120349 306 18268423525844639875", "16719943 64 18339359665325073571", "16728300 4 18040992896104458115", "19958102 18 18267018358748434334", "20291156 8 18122626325501671031", "20775438 99 16544911914156909479", "20775530 9 18120084245759773599", "229767 44 18411422769616144883", "23559900 14 18341325665230727928", "23728640 28 18413671322940735667", "238918 7 18059864921798773279", "3383291 50 18412538834628628539", "338550 245 18335990762040492046", "44880168 125 17416149345332245574", "4573279 73 18047761687549065340", "5080951 261 17607213538812743240", "5085150 59 18267005181941607577", "5265222 85 18339364063308891781", "5364581 5 17985806341759045488", "5385378 56 17910687458473666809", "56633871 153 18125168383960006763", "602551 16 18343577430805233880", "6437827 68 18196656203230443734", "70251023 43 17689710188060466339", "9953998 17 18271228475187356720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 50839, 10, -2 }, { 1158, 10, -2 }, { 482, 10, -2 }, { 126, 10, -2 }, { 1501, 10, -2 }, { 271, 10, -2 }, { -5, 10, -2 }, { 274, 10, -2 }, { -264, 10, -2 }, { -618, 10, -2 }, { 103, 10, -2 }, { 5, 10, -2 }, { 27, 10, -2 }, { -101, 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 { 1090732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2813, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 10, 8, 37, 32, 17, 45, 28, 41, 34, 23, 6, 2, 9, 25, 7, 29, 1, 35, 12, 42, 44, 4, 26, 11, 20, 31, 43, 24, 21, 39, 40, 33, 48, 38, 27, 30, 5, 15, 18, 13, 14, 46, 22, 47, 36, 19, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.02", "11 -0.15", "12 -0.15", "13 0.05", "14 -0.15", "15 -0.15", "16 0.46", "17 0.18", "18 0.3", "19 0.06", "2 -0.57", "20 0.57", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.41", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "6 0.14", "7 -0.14" } }, { 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 { 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 2 acceptor", "1 5 donor", "3 3 4 16 cation", "4 6 8 9 10 hydrophobe", "5 1 3 4 16 18 rings", "6 21 22 23 24 25 26 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 26, 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 6 } } }