PC-Compounds ::= { { id { id cid 11033582 }, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20 }, aid2 { 8, 11, 7, 28, 14, 32, 18, 33, 19, 34, 21, 35, 8, 9, 22, 12, 23, 10, 24, 25, 11, 13, 14, 15, 16, 17, 26, 18, 19, 27, 20, 29, 18, 30, 21, 21, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 2, top 9, bottom 8, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 12, below 23, 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 { { 5642, 10, -4 }, { -8207, 10, -4 }, { 22662, 10, -4 }, { 49784, 10, -4 }, { -39664, 10, -4 }, { -5642, 10, -3 }, { 265, 10, -4 }, { -2759, 10, -4 }, { 14791, 10, -4 }, { 23923, 10, -4 }, { 18927, 10, -4 }, { -17126, 10, -4 }, { 37718, 10, -4 }, { 27565, 10, -4 }, { -21889, 10, -4 }, { -25504, 10, -4 }, { 46343, 10, -4 }, { 41261, 10, -4 }, { -35096, 10, -4 }, { -3871, 10, -3 }, { -43507, 10, -4 }, { -134, 10, -3 }, { -1036, 10, -4 }, { 15889, 10, -4 }, { 17615, 10, -4 }, { 41815, 10, -4 }, { -15347, 10, -4 }, { -5881, 10, -4 }, { -21912, 10, -4 }, { 5701, 10, -3 }, { -45154, 10, -4 }, { 2876, 10, -3 }, { 45732, 10, -4 }, { -32477, 10, -4 }, { -60717, 10, -4 } }, y { { 4088, 10, -4 }, { -29988, 10, -4 }, { 24862, 10, -4 }, { 21178, 10, -4 }, { 10873, 10, -4 }, { 10335, 10, -4 }, { -18951, 10, -4 }, { -7288, 10, -4 }, { -23286, 10, -4 }, { -11423, 10, -4 }, { 1376, 10, -4 }, { -2561, 10, -4 }, { -13132, 10, -4 }, { 12352, 10, -4 }, { 2041, 10, -4 }, { -2845, 10, -4 }, { -2181, 10, -4 }, { 10563, 10, -4 }, { 6381, 10, -4 }, { 1495, 10, -4 }, { 6109, 10, -4 }, { -16049, 10, -4 }, { -10489, 10, -4 }, { -29148, 10, -4 }, { -29903, 10, -4 }, { -2302, 10, -3 }, { 2384, 10, -4 }, { -37208, 10, -4 }, { -6414, 10, -4 }, { -3663, 10, -4 }, { 1231, 10, -4 }, { 31494, 10, -4 }, { 28374, 10, -4 }, { 10334, 10, -4 }, { 943, 10, -3 } }, z { { -3036, 10, -4 }, { 928, 10, -4 }, { -3981, 10, -4 }, { -223, 10, -4 }, { 21076, 10, -4 }, { -1088, 10, -4 }, { 3947, 10, -4 }, { -5567, 10, -4 }, { 2154, 10, -4 }, { 1505, 10, -4 }, { -1135, 10, -4 }, { -4335, 10, -4 }, { 3279, 10, -4 }, { -1607, 10, -4 }, { 792, 10, -3 }, { -15463, 10, -4 }, { 2687, 10, -4 }, { 283, 10, -4 }, { 9055, 10, -4 }, { -14329, 10, -4 }, { -2071, 10, -4 }, { 14402, 10, -4 }, { -15944, 10, -4 }, { -7062, 10, -4 }, { 10437, 10, -4 }, { 5186, 10, -4 }, { 16594, 10, -4 }, { 7012, 10, -4 }, { -25077, 10, -4 }, { 4131, 10, -4 }, { -23076, 10, -4 }, { -36, 10, -3 }, { -5328, 10, -4 }, { 27607, 10, -4 }, { -9766, 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 "00A85BEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624902, 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 { 50786, 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 { "10411042 1 17688867536804400882", "11089746 13 17846776352133130192", "11471102 20 18408599245552365526", "11640471 11 17774168890115863771", "11796584 16 15267066917636502820", "12236239 1 18060414686576537519", "12390115 104 18120105132976784620", "12403259 415 17894624812507080789", "12633257 1 18334846226281016890", "12644460 14 18187077313668531682", "13140716 1 18334571391292208010", "13583140 156 15864893435308803196", "13675066 3 17312821576249009054", "14386348 63 17240205396065667365", "14739800 52 17345732197515947856", "14848178 96 18198053884351821624", "15196674 1 18336543910635846518", "15309172 13 18333731303783133567", "15342168 16 18335143115415227381", "15475509 8 17914077317150865038", "16988056 13 14461251024739975145", "1813 80 17697042431421055742", "18186145 218 18411138026306329158", "18219364 16 18186516609486854303", "20157964 124 18337950079108259077", "204376 136 18335420175049714115", "20645477 70 18261664870670972502", "20739085 24 18189630358177611908", "21033648 144 18338784736797625996", "21033648 29 17822556266139595845", "21033650 10 16916250817681020944", "21524375 3 18272369776055813151", "22182937 141 18265900331158104722", "22854114 59 18187647990056803127", "23184049 59 18260548918018760964", "23402539 116 18059848471936346388", "23402655 69 18272082833844022382", "23557571 272 14692566607149793883", "23559900 14 18342455985349046280", "335352 9 18409164412226084390", "34797466 226 15123502657373481744", "350125 39 18047476904576656218", "4340502 62 18335711516468254075", "474 4 18413388717870810707", "5104073 3 18189325935506747810", "602551 16 15502667021697956864", "633830 44 18200883884967008391", "77492 1 17916859132644651719", "8272917 22 18340204077111854079", "9981440 41 17052145167600647192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1036, 10, -2 }, { 225, 10, -2 }, { 112, 10, -2 }, { 258, 10, -2 }, { 7, 10, -1 }, { 14, 10, -2 }, { -533, 10, -2 }, { 66, 10, -2 }, { -201, 10, -2 }, { 14, 10, -2 }, { 16, 10, -1 }, { -18, 10, -2 }, { -74, 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 { 876496, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2121, 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, 5, 7, 11, 10, 12, 4, 9, 6, 8, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 -0.14", "11 0.08", "12 -0.14", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.68", "20 -0.15", "21 0.08", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.45", "33 0.45", "34 0.45", "35 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 0.28", "8 0.42", "9 0.14" } }, { 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 { 18, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "6 1 7 8 9 10 11 rings", "6 10 11 13 14 17 18 rings", "6 12 15 16 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 180 } } }