PC-Compounds ::= { { id { id cid 3658116 }, 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 { cl, cl, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 11, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 23 }, aid2 { 17, 21, 10, 15, 8, 12, 22, 10, 13, 12, 22, 28, 11, 10, 11, 12, 16, 14, 15, 17, 18, 24, 25, 26, 27, 19, 20, 29, 21, 30, 21, 31, 23, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, 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 { { -31043, 10, -4 }, { -71237, 10, -4 }, { 8232, 10, -4 }, { 40769, 10, -4 }, { 60511, 10, -4 }, { -4369, 10, -4 }, { 37563, 10, -4 }, { 33612, 10, -4 }, { 19668, 10, -4 }, { 7527, 10, -4 }, { 2097, 10, -3 }, { 32293, 10, -4 }, { -13643, 10, -4 }, { -27632, 10, -4 }, { -8759, 10, -4 }, { 10522, 10, -4 }, { -36372, 10, -4 }, { -32377, 10, -4 }, { -49857, 10, -4 }, { -45862, 10, -4 }, { -54602, 10, -4 }, { 51028, 10, -4 }, { 53059, 10, -4 }, { -14071, 10, -4 }, { 376, 10, -3 }, { 14789, 10, -4 }, { 4607, 10, -4 }, { 3091, 10, -3 }, { -25712, 10, -4 }, { -56698, 10, -4 }, { -49418, 10, -4 }, { 47391, 10, -4 }, { 63667, 10, -4 }, { 49667, 10, -4 } }, y { { 10114, 10, -4 }, { -825, 10, -4 }, { -14646, 10, -4 }, { 13004, 10, -4 }, { -6136, 10, -4 }, { 346, 10, -3 }, { -9828, 10, -4 }, { 24909, 10, -4 }, { 7665, 10, -4 }, { -213, 10, -4 }, { 21426, 10, -4 }, { 2766, 10, -4 }, { -5759, 10, -4 }, { -4375, 10, -4 }, { -16264, 10, -4 }, { 31804, 10, -4 }, { 2613, 10, -4 }, { -10265, 10, -4 }, { 3712, 10, -4 }, { -9164, 10, -4 }, { -2175, 10, -4 }, { -13479, 10, -4 }, { -28342, 10, -4 }, { -24579, 10, -4 }, { 30735, 10, -4 }, { 41886, 10, -4 }, { 31047, 10, -4 }, { -17238, 10, -4 }, { -15745, 10, -4 }, { 9157, 10, -4 }, { -13802, 10, -4 }, { -3369, 10, -3 }, { -30779, 10, -4 }, { -31491, 10, -4 } }, z { { -23173, 10, -4 }, { 1079, 10, -3 }, { -1242, 10, -3 }, { 4105, 10, -4 }, { 4872, 10, -4 }, { 1057, 10, -4 }, { 559, 10, -4 }, { 4491, 10, -4 }, { -107, 10, -4 }, { -3163, 10, -4 }, { 1929, 10, -4 }, { 1342, 10, -4 }, { -3308, 10, -4 }, { -196, 10, -4 }, { -10741, 10, -4 }, { 1568, 10, -4 }, { -8522, 10, -4 }, { 11524, 10, -4 }, { -5127, 10, -4 }, { 14921, 10, -4 }, { 6594, 10, -4 }, { 2313, 10, -4 }, { 694, 10, -4 }, { -15165, 10, -4 }, { 10111, 10, -4 }, { 1917, 10, -4 }, { -7616, 10, -4 }, { -1509, 10, -4 }, { 18147, 10, -4 }, { -11604, 10, -4 }, { 24086, 10, -4 }, { 8367, 10, -4 }, { 175, 10, -3 }, { -9215, 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 "0037D18400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 442514, 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 { 35522, 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 { "10319926 262 17822002104216438281", "10688039 33 18261112933240681540", "11045977 3 18114185267535385763", "11370993 144 18335143124379552225", "11405975 8 18341050812750228379", "11545043 162 17748825202713975647", "12166972 35 18060696212792305593", "12236239 1 16988840575293901871", "12403259 415 18113892763056174733", "12422481 6 17630613323172215340", "12507560 40 18187642530926692205", "12553582 1 18341602695506727934", "12616971 3 17846776321561456767", "12633257 1 18272934942054155910", "13134695 92 18272079526714598516", "13140716 1 18129378361915048014", "13167372 99 18130515154434025225", "13533116 47 18413109463576691882", "13540713 5 17914884573027972062", "13583140 156 18187353320993709727", "13675066 3 18186795919831670316", "13685833 64 18335140869442840898", "13782708 43 18186804694993798731", "13785724 45 17984716514997840454", "13911852 28 18195525896639851446", "14341114 176 18187087273549887145", "14739800 52 16557892580893077040", "15475509 35 17385711483794443218", "15475509 84 17917715665214796816", "15961568 22 13614517485261670354", "17349148 13 17775562044062194886", "17844677 252 17240485797147833620", "17980427 23 16702007721418479220", "19433438 28 18040432192165282669", "20567600 75 18041277677641431894", "20832881 197 18261391105598272018", "21033648 144 18058433473528534556", "21033648 29 18188753025018296965", "21150785 3 11530491042915064659", "21267235 1 18340491067807747854", "21279426 13 18191017902954098980", "21344244 181 13407079146325474792", "21682296 61 18339927008787673071", "21792961 116 18188204300692658422", "2297311 6 17095246900015031311", "23402539 116 14908170950231097391", "23557571 272 17530967952170929743", "23559900 14 17531246171187961287", "23622692 88 18131633396308339318", "25147074 1 17845083141999982662", "2838139 119 17988359270705071361", "345986 75 18057595483018406386", "3472631 163 14692567732352123571", "34797466 226 16660655084638865542", "4325135 7 8286200539398531506", "465052 167 18411423890982586038", "474 4 17917438652666186607", "5104073 3 18201152277494642531", "5486654 2 8142077676469175528", "57724786 102 18339363066686347669", "59755656 215 17385438796310672755", "8863177 126 18041287663424753130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45424, 10, -2 }, { 1452, 10, -2 }, { 247, 10, -2 }, { 132, 10, -2 }, { 41, 10, -1 }, { 121, 10, -2 }, { 52, 10, -2 }, { -471, 10, -2 }, { -507, 10, -2 }, { -412, 10, -2 }, { -11, 10, -2 }, { 186, 10, -2 }, { -5, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 957306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2599, 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 { 3, 26, 34, 45, 71, 76, 64, 23, 30, 28, 40, 37, 78, 72, 32, 74, 75, 68, 7, 20, 67, 77, 10, 25, 17, 47, 11, 60, 62, 63, 13, 38, 61, 65, 51, 15, 43, 46, 55, 69, 19, 49, 27, 29, 52, 48, 33, 21, 35, 31, 53, 66, 36, 39, 59, 54, 22, 50, 18, 24, 56, 70, 57, 73, 8, 42, 58, 44, 5, 41, 9, 1, 14, 4, 6, 12, 16, 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 -0.18", "10 0.38", "11 0.11", "12 0.2", "13 0.17", "14 0.05", "15 -0.11", "16 0.18", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 0.57", "23 0.06", "24 0.15", "28 0.37", "29 0.15", "3 -0.08", "30 0.15", "31 0.15", "4 -0.02", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.41" } }, { 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 { 4, 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 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 3 6 10 13 15 rings", "5 4 8 9 11 12 rings", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 23, 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 5 } } }