PC-Compounds ::= { { id { id cid 56174892 }, 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, 50 }, element { o, o, o, o, o, n, n, n, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 25, 10, 18, 26, 13, 17, 9, 13, 29, 10, 12, 35, 14, 17, 38, 10, 11, 28, 30, 31, 32, 15, 33, 34, 14, 36, 37, 20, 17, 18, 19, 21, 22, 39, 24, 40, 23, 41, 23, 42, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 11, below 28, parity any, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -39205, 10, -4 }, { -33474, 10, -4 }, { 29477, 10, -4 }, { -2524, 10, -4 }, { 1795, 10, -3 }, { -15837, 10, -4 }, { -42212, 10, -4 }, { 19727, 10, -4 }, { -28396, 10, -4 }, { -347, 10, -2 }, { -37659, 10, -4 }, { -4953, 10, -3 }, { -3833, 10, -4 }, { 7585, 10, -4 }, { -41383, 10, -4 }, { 36687, 10, -4 }, { 24011, 10, -4 }, { 38896, 10, -4 }, { 46443, 10, -4 }, { -35379, 10, -4 }, { 5086, 10, -3 }, { 58408, 10, -4 }, { 60618, 10, -4 }, { -29107, 10, -4 }, { -31728, 10, -4 }, { 24312, 10, -4 }, { 9993, 10, -4 }, { -26334, 10, -4 }, { -15922, 10, -4 }, { -33042, 10, -4 }, { -47131, 10, -4 }, { -4, 10, 0 }, { -52795, 10, -4 }, { -58454, 10, -4 }, { -42657, 10, -4 }, { 8879, 10, -4 }, { 539, 10, -3 }, { 24838, 10, -4 }, { 45237, 10, -4 }, { -35488, 10, -4 }, { 52763, 10, -4 }, { 66039, 10, -4 }, { 69949, 10, -4 }, { -23383, 10, -4 }, { -29117, 10, -4 }, { 30415, 10, -4 }, { 24579, 10, -4 }, { 3808, 10, -4 }, { 9427, 10, -4 }, { 5757, 10, -4 } }, y { { 24144, 10, -4 }, { -12965, 10, -4 }, { 18591, 10, -4 }, { -14414, 10, -4 }, { -3261, 10, -4 }, { -29269, 10, -4 }, { -6359, 10, -4 }, { -2148, 10, -3 }, { -2616, 10, -3 }, { -14534, 10, -4 }, { -3822, 10, -3 }, { 5104, 10, -4 }, { -23099, 10, -4 }, { -27978, 10, -4 }, { 17695, 10, -4 }, { -3874, 10, -4 }, { -9449, 10, -4 }, { 9894, 10, -4 }, { -12608, 10, -4 }, { 24425, 10, -4 }, { 14931, 10, -4 }, { -7571, 10, -4 }, { 6198, 10, -4 }, { 35736, 10, -4 }, { 35111, 10, -4 }, { 28088, 10, -4 }, { 31325, 10, -4 }, { -23079, 10, -4 }, { -35804, 10, -4 }, { -46634, 10, -4 }, { -35838, 10, -4 }, { -41545, 10, -4 }, { 324, 10, -3 }, { 6177, 10, -4 }, { -8385, 10, -4 }, { -38755, 10, -4 }, { -25831, 10, -4 }, { -2566, 10, -3 }, { -23397, 10, -4 }, { 21556, 10, -4 }, { 25627, 10, -4 }, { -1437, 10, -3 }, { 10117, 10, -4 }, { 4338, 10, -3 }, { 41356, 10, -4 }, { 37173, 10, -4 }, { 2414, 10, -3 }, { 2229, 10, -3 }, { 35248, 10, -4 }, { 38712, 10, -4 } }, z { { 9619, 10, -4 }, { 1418, 10, -3 }, { 6646, 10, -4 }, { -11146, 10, -4 }, { 16398, 10, -4 }, { 799, 10, -4 }, { -6278, 10, -4 }, { 2141, 10, -4 }, { -5505, 10, -4 }, { 205, 10, -3 }, { -5631, 10, -4 }, { -1415, 10, -4 }, { -2557, 10, -4 }, { 6102, 10, -4 }, { -2144, 10, -4 }, { 2313, 10, -4 }, { 7691, 10, -4 }, { 2018, 10, -4 }, { -2494, 10, -4 }, { -12529, 10, -4 }, { -3085, 10, -4 }, { -7598, 10, -4 }, { -7894, 10, -4 }, { -678, 10, -3 }, { 6711, 10, -4 }, { -2654, 10, -4 }, { 1042, 10, -4 }, { -15825, 10, -4 }, { 8582, 10, -4 }, { -10905, 10, -4 }, { -10584, 10, -4 }, { 4548, 10, -4 }, { 8873, 10, -4 }, { -7668, 10, -4 }, { -16222, 10, -4 }, { 4731, 10, -4 }, { 16608, 10, -4 }, { -5564, 10, -4 }, { -2164, 10, -4 }, { -22947, 10, -4 }, { -3304, 10, -4 }, { -11275, 10, -4 }, { -11835, 10, -4 }, { -11831, 10, -4 }, { 15129, 10, -4 }, { -2211, 10, -4 }, { -12887, 10, -4 }, { 762, 10, -4 }, { 11249, 10, -4 }, { -5819, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0359292C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 565705, 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 { 50757, 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 { "10670039 82 18410570712550096894", "11014199 57 17976823412588864123", "11059048 146 18127132961602880985", "11273773 38 18193839228142757069", "11513181 2 18058445413774923519", "12107183 9 18119237360288544514", "12596602 18 17240482481860349115", "12978246 48 18337666421845206369", "13122387 1 18049998892620578017", "14117953 113 17546154212777887965", "14251751 93 18411416232564975081", "14251757 5 18412544310210205897", "14251764 75 17910117902554576041", "14289585 56 17313384479285449444", "14347329 18 18340201899726809698", "144659 178 18190466141412512028", "14790565 3 18408045096140083508", "15001296 14 18263353853775644361", "17844677 252 18338803437006403334", "17977149 70 18409446999103913416", "19611394 137 17899426556740178899", "19930381 70 16535945478124881219", "20580484 21 15601458824756084856", "21033648 144 18057045933278467338", "221357 26 18270115863076292998", "338550 245 18261680358618558228", "5081480 168 17199703712356265431", "508706 21 18411412934198740965", "7808743 9 18410571764975554323", "9543594 6 18337669831775237940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51136, 10, -2 }, { 1319, 10, -2 }, { 523, 10, -2 }, { 104, 10, -2 }, { 862, 10, -2 }, { 86, 10, -2 }, { 11, 10, -2 }, { 294, 10, -2 }, { -228, 10, -2 }, { -621, 10, -2 }, { -3, 10, -1 }, { -21, 10, -2 }, { 6, 10, -2 }, { -28, 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 { 1063169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2903, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 62, 65, 76, 91, 67, 58, 46, 39, 16, 68, 82, 42, 98, 111, 35, 73, 113, 59, 63, 57, 115, 53, 116, 93, 51, 100, 7, 20, 85, 27, 118, 107, 120, 5, 110, 80, 79, 8, 117, 28, 47, 88, 64, 84, 72, 94, 99, 101, 15, 2, 90, 108, 86, 106, 41, 14, 52, 104, 44, 119, 109, 102, 87, 50, 81, 38, 43, 56, 34, 105, 29, 70, 112, 89, 66, 33, 21, 13, 71, 78, 19, 60, 54, 31, 17, 26, 69, 45, 75, 32, 22, 10, 4, 55, 103, 37, 40, 114, 18, 25, 6, 48, 83, 49, 92, 74, 24, 96, 23, 9, 97, 36, 11, 30, 77, 3, 61, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.28", "10 0.57", "12 0.48", "13 0.57", "14 0.36", "15 -0.04", "16 0.09", "17 0.54", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 0.28", "29 0.37", "3 -0.36", "35 0.37", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.73", "7 -0.73", "8 -0.73", "9 0.36" } }, { 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 { 12, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "5 1 15 20 24 25 rings", "6 16 18 19 21 22 23 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }