PC-Compounds ::= { { id { id cid 3081042 }, 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 { cl, o, o, o, o, o, o, n, n, n, 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, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 18, 20, 21, 21 }, aid2 { 21, 13, 14, 11, 28, 12, 29, 15, 31, 17, 20, 13, 16, 17, 17, 19, 19, 20, 33, 12, 13, 22, 14, 23, 24, 15, 25, 26, 27, 18, 30, 19, 32, 21, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 8, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 15, 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 { { 63265, 10, -4 }, { -24408, 10, -4 }, { -19357, 10, -4 }, { -48277, 10, -4 }, { -32599, 10, -4 }, { -3786, 10, -4 }, { 37102, 10, -4 }, { -5287, 10, -4 }, { 15889, 10, -4 }, { 35392, 10, -4 }, { -26138, 10, -4 }, { -39744, 10, -4 }, { -19607, 10, -4 }, { -36874, 10, -4 }, { -35322, 10, -4 }, { 1635, 10, -4 }, { 2035, 10, -4 }, { 14942, 10, -4 }, { 21724, 10, -4 }, { 4223, 10, -3 }, { 57186, 10, -4 }, { -26396, 10, -4 }, { -44714, 10, -4 }, { -23056, 10, -4 }, { -44487, 10, -4 }, { -26959, 10, -4 }, { -44497, 10, -4 }, { -24286, 10, -4 }, { -44591, 10, -4 }, { -4231, 10, -4 }, { -31694, 10, -4 }, { 1969, 10, -3 }, { 40549, 10, -4 }, { 60124, 10, -4 }, { 61675, 10, -4 } }, y { { -17027, 10, -4 }, { -4794, 10, -4 }, { -1206, 10, -4 }, { 11548, 10, -4 }, { -31422, 10, -4 }, { 29929, 10, -4 }, { -12675, 10, -4 }, { 6936, 10, -4 }, { 18637, 10, -4 }, { 6373, 10, -4 }, { 7343, 10, -4 }, { 1394, 10, -4 }, { 7051, 10, -4 }, { -8697, 10, -4 }, { -22978, 10, -4 }, { -5088, 10, -4 }, { 1912, 10, -3 }, { -5838, 10, -4 }, { 717, 10, -3 }, { -3544, 10, -4 }, { -2231, 10, -4 }, { 17463, 10, -4 }, { -3085, 10, -4 }, { 15553, 10, -4 }, { -8402, 10, -4 }, { -23909, 10, -4 }, { -26417, 10, -4 }, { -1015, 10, -4 }, { 14797, 10, -4 }, { -14195, 10, -4 }, { -40466, 10, -4 }, { -15519, 10, -4 }, { 14668, 10, -4 }, { 6274, 10, -4 }, { -118, 10, -3 } }, z { { 4571, 10, -4 }, { 10086, 10, -4 }, { -19268, 10, -4 }, { -1937, 10, -4 }, { 9982, 10, -4 }, { 5279, 10, -4 }, { -10869, 10, -4 }, { 3294, 10, -4 }, { 3883, 10, -4 }, { 2402, 10, -4 }, { -10138, 10, -4 }, { -7169, 10, -4 }, { 3593, 10, -4 }, { 3965, 10, -4 }, { -1068, 10, -4 }, { 21, 10, -2 }, { 4212, 10, -4 }, { 1765, 10, -4 }, { 2761, 10, -4 }, { -4422, 10, -4 }, { -302, 10, -3 }, { -14294, 10, -4 }, { -15822, 10, -4 }, { 9599, 10, -4 }, { 1185, 10, -3 }, { -8058, 10, -4 }, { -5942, 10, -4 }, { -27648, 10, -4 }, { 6444, 10, -4 }, { 1704, 10, -4 }, { 6526, 10, -4 }, { 2087, 10, -4 }, { 5217, 10, -4 }, { 318, 10, -3 }, { -12934, 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 "002F035200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 665545, 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 { 66031, 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 { "10803635 8 18113612348524890383", "11045515 52 18040998427827351260", "11315181 36 17346596370035844968", "11543360 7 16660651790583643300", "11796584 16 18261108535521146562", "12032990 46 18340771528333244320", "12236239 1 17275101752027226813", "12596602 18 13686292470235073926", "12623949 98 17764051433205001847", "12670546 177 18113907108262566380", "12670546 56 13614248048808653342", "12788726 201 18127684925135324465", "12892183 10 12319744669318130468", "13288520 33 18342739585691204636", "13675066 3 18131346453194884024", "13740256 8 18339927112251386290", "13760787 19 17749102275169899026", "13862211 1 18343015580379491838", "14115302 16 18260555528142533565", "14251751 18 18260270784695756022", "14386348 63 18413392033717347598", "15196674 1 18339361967369346592", "1813 80 17775018885624424956", "18186145 218 18040987466600949124", "18927931 339 18342184323845502318", "19141452 34 17418087719743324700", "200 152 17988921154493109944", "20374829 77 18411417297996309392", "21267235 1 18413395332025254163", "221490 88 18193561287854922867", "23402539 116 18411979140101336990", "23466295 7 17824277109681064779", "23557571 272 17988086565518387188", "23559900 14 18409722985191216552", "25122255 55 18339932498584338214", "26918003 58 18342738503190524010", "2838139 119 15864361306652524676", "3004659 81 18186519883090833730", "314173 85 17846503604123607496", "335352 9 18411699872796157197", "4921388 177 17676211311901579939", "5104073 3 18272654579784964944", "5486654 36 18263375822944437283", "559249 180 18412540990469589191", "9709674 26 18120372318212153723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38388, 10, -2 }, { 1164, 10, -2 }, { 241, 10, -2 }, { 101, 10, -2 }, { 1393, 10, -2 }, { 36, 10, -2 }, { 29, 10, -2 }, { 611, 10, -2 }, { 87, 10, -2 }, { -149, 10, -2 }, { -72, 10, -2 }, { -45, 10, -2 }, { 13, 10, -2 }, { 63, 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 { 797299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2184, 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 { 1, 9, 13, 11, 8, 14, 12, 3, 16, 15, 5, 7, 4, 6, 10, 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 { "27", "1 -0.29", "10 -0.49", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.28", "16 -0.04", "17 0.84", "18 -0.14", "19 0.5", "2 -0.56", "20 0.57", "21 0.35", "28 0.4", "29 0.4", "3 -0.68", "30 0.15", "31 0.4", "32 0.15", "33 0.37", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.57", "8 -0.47", "9 -0.66" } }, { 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 { 6, 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 { "13", "1 10 donor", "1 2 acceptor", "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 9 donor", "5 2 11 12 13 14 rings", "6 8 9 16 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }