PC-Compounds ::= { { id { id cid 42764759 }, 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 }, element { s, 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, c, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 17, 17, 18, 18, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 22, 20, 26, 21, 27, 16, 9, 16, 32, 10, 19, 19, 24, 37, 10, 11, 12, 14, 15, 22, 14, 28, 15, 29, 16, 17, 18, 30, 31, 21, 33, 20, 34, 23, 23, 35, 36, 25, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 65026, 10, -4 }, { -55691, 10, -4 }, { -70038, 10, -4 }, { -21962, 10, -4 }, { -13095, 10, -4 }, { 51344, 10, -4 }, { 74796, 10, -4 }, { 28221, 10, -4 }, { 679, 10, -4 }, { 42399, 10, -4 }, { 19483, 10, -4 }, { 23188, 10, -4 }, { -37115, 10, -4 }, { 5712, 10, -4 }, { 9417, 10, -4 }, { -23307, 10, -4 }, { -4722, 10, -3 }, { -3996, 10, -3 }, { 6356, 10, -3 }, { -52911, 10, -4 }, { -60171, 10, -4 }, { 47934, 10, -4 }, { -63017, 10, -4 }, { 74901, 10, -4 }, { 89154, 10, -4 }, { -44889, 10, -4 }, { -66438, 10, -4 }, { 2304, 10, -3 }, { 29797, 10, -4 }, { -393, 10, -4 }, { 5635, 10, -4 }, { -15655, 10, -4 }, { -44524, 10, -4 }, { -32094, 10, -4 }, { 43174, 10, -4 }, { -7311, 10, -3 }, { 83848, 10, -4 }, { 70183, 10, -4 }, { 69174, 10, -4 }, { 94067, 10, -4 }, { 9508, 10, -3 }, { 89288, 10, -4 }, { -48869, 10, -4 }, { -41115, 10, -4 }, { -36967, 10, -4 }, { -75494, 10, -4 }, { -59135, 10, -4 }, { -63079, 10, -4 } }, y { { -15759, 10, -4 }, { 2884, 10, -3 }, { -13893, 10, -4 }, { -1962, 10, -3 }, { 1964, 10, -4 }, { 1804, 10, -4 }, { 3398, 10, -4 }, { -4131, 10, -4 }, { -69, 10, -4 }, { -6221, 10, -4 }, { -14928, 10, -4 }, { 8697, 10, -4 }, { -2334, 10, -4 }, { -12898, 10, -4 }, { 10728, 10, -4 }, { -7578, 10, -4 }, { -10683, 10, -4 }, { 10948, 10, -4 }, { -2302, 10, -4 }, { 15879, 10, -4 }, { -5752, 10, -4 }, { -16276, 10, -4 }, { 7529, 10, -4 }, { 14843, 10, -4 }, { 18353, 10, -4 }, { 36818, 10, -4 }, { -27358, 10, -4 }, { -25088, 10, -4 }, { 17277, 10, -4 }, { -21756, 10, -4 }, { 20781, 10, -4 }, { 11561, 10, -4 }, { -2091, 10, -3 }, { 17098, 10, -4 }, { -2369, 10, -3 }, { 11373, 10, -4 }, { -452, 10, -4 }, { 23449, 10, -4 }, { 12477, 10, -4 }, { 9944, 10, -4 }, { 20898, 10, -4 }, { 26933, 10, -4 }, { 46856, 10, -4 }, { 33113, 10, -4 }, { 3786, 10, -3 }, { -32391, 10, -4 }, { -27826, 10, -4 }, { -32754, 10, -4 } }, z { { -11048, 10, -4 }, { -5153, 10, -4 }, { 10543, 10, -4 }, { -4039, 10, -4 }, { -1143, 10, -4 }, { 2092, 10, -4 }, { 4599, 10, -4 }, { -3811, 10, -4 }, { -2042, 10, -4 }, { -472, 10, -3 }, { -5089, 10, -4 }, { -1647, 10, -4 }, { -471, 10, -4 }, { -4205, 10, -4 }, { -762, 10, -4 }, { -2154, 10, -4 }, { 4295, 10, -4 }, { -3646, 10, -4 }, { -5, 10, -2 }, { -2054, 10, -4 }, { 5888, 10, -4 }, { -12366, 10, -4 }, { 2712, 10, -4 }, { 13642, 10, -4 }, { 17458, 10, -4 }, { -9976, 10, -4 }, { 13597, 10, -4 }, { -66, 10, -2 }, { -665, 10, -4 }, { -5254, 10, -4 }, { 915, 10, -4 }, { 98, 10, -3 }, { 6705, 10, -4 }, { -7822, 10, -4 }, { -18632, 10, -4 }, { 3952, 10, -4 }, { 202, 10, -3 }, { 8771, 10, -4 }, { 22679, 10, -4 }, { 22468, 10, -4 }, { 8607, 10, -4 }, { 24249, 10, -4 }, { -11799, 10, -4 }, { -19567, 10, -4 }, { -2483, 10, -4 }, { 17143, 10, -4 }, { 21747, 10, -4 }, { 4677, 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 "028C89D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 902884, 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 { 45671, 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 { "10 15 18412260662333360986", "100830 39 18335704888779977829", "10835480 77 18201433662830829920", "11315181 36 17775284955243976009", "125118 31 18410012127032963316", "12516196 113 18202285796994798872", "13073987 5 18260829254692410347", "13533116 47 15410621324923728126", "14251764 18 18261111906785318822", "14461889 52 18335423495655650418", "14598715 104 18342442730405537048", "14849402 71 17417811807097662880", "14856354 85 16733276702583606635", "14933364 13 18412267216147454022", "15183329 4 16443071590663247342", "15419008 91 18338506470283181284", "17093844 174 18260828190204879753", "1768 4 17703790379282802216", "17844677 252 18261123975785923541", "18608769 82 18410578422565370323", "20281389 69 18412826863402893308", "21033648 29 18200581532729245921", "21130935 74 18261955150694962026", "21267235 1 18336558174354131399", "21279426 13 18196376922433064342", "21315759 40 16370725949942464187", "21315763 129 18334019393257354749", "21521721 280 17775288270526594962", "23081809 10 16660371359173274566", "23522609 53 17096957696667951612", "23559900 14 17846489348615280673", "23576562 1 12247096663432485170", "24771293 8 18270108154607002988", "249057 25 17095253522416674533", "3383291 50 18114187488102641235", "34797466 226 16773805796948216660", "4073 2 18113628875722985091", "4169191 19 17846779620218179208", "44280117 145 18059571447685425919", "444735 82 18411138078685375564", "504843 32 17060329760185131495", "5104073 3 18337112250788951723", "58902169 19 13901903445305195304", "59682541 35 18340205293178189386", "636775 72 18272089341211106353", "9953998 17 18411990161541469267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 2541, 10, -2 }, { 276, 10, -2 }, { 114, 10, -2 }, { 2148, 10, -2 }, { 156, 10, -2 }, { 26, 10, -2 }, { 485, 10, -2 }, { 929, 10, -2 }, { -386, 10, -2 }, { -22, 10, -2 }, { 11, 10, -1 }, { 6, 10, -2 }, { 523, 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 { 1118599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2972, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 8, 7, 2, 9, 4, 10, 12, 11, 13, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.17", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 -0.15", "19 0.46", "2 -0.36", "20 0.08", "21 0.08", "22 -0.11", "23 -0.15", "24 0.37", "26 0.28", "27 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "4 -0.57", "5 -0.55", "6 -0.57", "7 -0.85", "8 0.05", "9 0.12" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "3 6 7 19 cation", "5 1 6 10 19 22 rings", "6 13 17 18 20 21 23 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 27, 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 4 } } }