PC-Compounds ::= { { id { id cid 427786 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 13, 6, 8, 26, 7, 14, 15, 6, 7, 20, 21, 22, 23, 24, 25, 10, 12, 10, 11, 16, 13, 17, 13, 27, 28, 29, 30, 31, 32, 33, 18, 34, 19, 35, 19, 36, 37 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -4098, 10, -4 }, { -20831, 10, -4 }, { 14114, 10, -4 }, { 43852, 10, -4 }, { 3783, 10, -3 }, { 24408, 10, -4 }, { 42611, 10, -4 }, { 1264, 10, -4 }, { -21998, 10, -4 }, { -7973, 10, -4 }, { -26462, 10, -4 }, { -3267, 10, -4 }, { -17213, 10, -4 }, { 53953, 10, -4 }, { 47237, 10, -4 }, { -30886, 10, -4 }, { -39782, 10, -4 }, { -44159, 10, -4 }, { -48599, 10, -4 }, { 45375, 10, -4 }, { 36868, 10, -4 }, { 21851, 10, -4 }, { 25363, 10, -4 }, { 52187, 10, -4 }, { 35547, 10, -4 }, { 16127, 10, -4 }, { 3135, 10, -4 }, { 63636, 10, -4 }, { 55506, 10, -4 }, { 50769, 10, -4 }, { 47697, 10, -4 }, { 56859, 10, -4 }, { 39502, 10, -4 }, { -2768, 10, -3 }, { -43466, 10, -4 }, { -51041, 10, -4 }, { -58936, 10, -4 } }, y { { 20658, 10, -4 }, { -28645, 10, -4 }, { 359, 10, -4 }, { 2629, 10, -4 }, { -3367, 10, -4 }, { -9671, 10, -4 }, { 7556, 10, -4 }, { -2345, 10, -4 }, { 7012, 10, -4 }, { 9351, 10, -4 }, { -5829, 10, -4 }, { -14564, 10, -4 }, { -17263, 10, -4 }, { -7943, 10, -4 }, { 13555, 10, -4 }, { 17812, 10, -4 }, { -7907, 10, -4 }, { 15718, 10, -4 }, { 2884, 10, -4 }, { -11223, 10, -4 }, { 1222, 10, -4 }, { -17064, 10, -4 }, { -15003, 10, -4 }, { 11524, 10, -4 }, { 15939, 10, -4 }, { 986, 10, -3 }, { -23324, 10, -4 }, { -4762, 10, -4 }, { -10953, 10, -4 }, { -17045, 10, -4 }, { 9937, 10, -4 }, { 18185, 10, -4 }, { 21313, 10, -4 }, { 27917, 10, -4 }, { -17824, 10, -4 }, { 24107, 10, -4 }, { 1281, 10, -4 } }, z { { 7892, 10, -4 }, { -4112, 10, -4 }, { 9463, 10, -4 }, { -9348, 10, -4 }, { 13932, 10, -4 }, { 10233, 10, -4 }, { 4316, 10, -4 }, { 5715, 10, -4 }, { 1123, 10, -4 }, { 5126, 10, -4 }, { -2015, 10, -4 }, { 2652, 10, -4 }, { -139, 10, -3 }, { -10119, 10, -4 }, { -18485, 10, -4 }, { 482, 10, -4 }, { -5782, 10, -4 }, { -3281, 10, -4 }, { -6403, 10, -4 }, { 15119, 10, -4 }, { 23869, 10, -4 }, { 17921, 10, -4 }, { 702, 10, -4 }, { 7951, 10, -4 }, { 4618, 10, -4 }, { 12401, 10, -4 }, { 2985, 10, -4 }, { -6085, 10, -4 }, { -2055, 10, -3 }, { -4953, 10, -4 }, { -28817, 10, -4 }, { -1601, 10, -3 }, { -18243, 10, -4 }, { 287, 10, -3 }, { -8264, 10, -4 }, { -3774, 10, -4 }, { -9327, 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 "0006870A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 472933, 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 { 35542, 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 { "10498660 4 18413110580563652648", "10670039 82 18335704880237535620", "10906281 52 18264776468052249409", "12236239 1 18040710364470333450", "12390115 104 18059300834380560369", "12403814 3 17531237332213909421", "12616971 3 17241033362860644946", "12954195 1 17773605918614084160", "13544592 145 17846493742709793570", "14251757 5 18265340688303543118", "14386348 63 17346597495744563586", "14528608 73 18040436607386433772", "14790565 3 18198064677583615553", "15183329 4 18262809467556885486", "15342168 16 16732994145385504558", "15415430 112 18411135865747888067", "15475509 8 17702680873187565385", "17804303 29 18271798069043714721", "17870717 6 17989212546623011037", "17959699 21 18040154019955307596", "1813 80 13398636073575902024", "20645476 183 18187646929216075567", "20645477 70 15913329100656736892", "20871999 31 18411699928050483111", "21029758 27 18334011718425064201", "21267235 1 18270675476952994343", "22079108 93 16370733633807703585", "22849339 104 18270124633431459415", "23175994 123 16773792628124787369", "23366157 5 17901663770132555515", "23379529 103 17055810896861422567", "23402539 116 18129641055300076823", "23557571 272 18202290207767937022", "23559900 14 18201999937304884992", "2748010 2 17836063939065840947", "2838139 119 16517627189531166133", "3004659 81 18338515236622382722", "3472631 163 18260554441441851084", "34797466 226 17774999141306213768", "3759504 43 17967250901618220339", "474 4 17313105272077207288", "4990 188 17704068478293911328", "543368 44 18041846223963594260", "6034566 193 16156269604891426892" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36931, 10, -2 }, { 1136, 10, -2 }, { 206, 10, -2 }, { 121, 10, -2 }, { 889, 10, -2 }, { 45, 10, -2 }, { 17, 10, -2 }, { -258, 10, -2 }, { 434, 10, -2 }, { -138, 10, -2 }, { 22, 10, -2 }, { 171, 10, -2 }, { -18, 10, -2 }, { -96, 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 { 777616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2082, 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 { 5, 54, 30, 32, 50, 68, 71, 49, 24, 61, 59, 52, 23, 15, 47, 3, 31, 67, 42, 2, 37, 9, 64, 1, 38, 63, 41, 21, 60, 12, 56, 27, 51, 70, 43, 4, 7, 46, 18, 10, 48, 69, 33, 11, 62, 29, 28, 16, 66, 40, 58, 44, 39, 25, 53, 19, 72, 14, 57, 35, 34, 45, 13, 73, 22, 17, 55, 65, 8, 36, 6, 26, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.47", "11 0.09", "12 -0.14", "13 0.47", "14 0.27", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "26 0.4", "27 0.15", "3 -0.87", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "6 0.37", "7 0.27", "8 0.11", "9 0.09" } }, { 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 { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "6 8 9 10 11 12 13 rings", "6 9 11 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 3 } } }