PC-Compounds ::= { { id { id cid 42852461 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 13, 8, 14, 32, 13, 15, 37, 17, 24, 22, 23, 7, 9, 10, 13, 26, 27, 11, 12, 11, 28, 12, 29, 30, 31, 17, 33, 34, 16, 35, 36, 18, 19, 20, 22, 38, 23, 39, 21, 40, 25, 41, 42, 43, 25, 44, 45 }, order { double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -32747, 10, -4 }, { 30444, 10, -4 }, { -42559, 10, -4 }, { 51318, 10, -4 }, { -43916, 10, -4 }, { -8558, 10, -4 }, { -22406, 10, -4 }, { 17347, 10, -4 }, { -484, 10, -4 }, { -3679, 10, -4 }, { 12468, 10, -4 }, { 9274, 10, -4 }, { -32949, 10, -4 }, { 36071, 10, -4 }, { -53603, 10, -4 }, { -50218, 10, -4 }, { 4996, 10, -3 }, { -49754, 10, -4 }, { -47534, 10, -4 }, { 60483, 10, -4 }, { 73221, 10, -4 }, { -46583, 10, -4 }, { -44461, 10, -4 }, { 63846, 10, -4 }, { 75019, 10, -4 }, { -22953, 10, -4 }, { -24878, 10, -4 }, { -4173, 10, -4 }, { -9887, 10, -4 }, { 18658, 10, -4 }, { 12666, 10, -4 }, { 35934, 10, -4 }, { 36457, 10, -4 }, { 2987, 10, -3 }, { -56616, 10, -4 }, { -62088, 10, -4 }, { -41843, 10, -4 }, { -51791, 10, -4 }, { -47787, 10, -4 }, { 58974, 10, -4 }, { 8173, 10, -3 }, { -4609, 10, -3 }, { -42283, 10, -4 }, { 64713, 10, -4 }, { 84856, 10, -4 } }, y { { 18051, 10, -4 }, { 7206, 10, -4 }, { 14156, 10, -4 }, { -18542, 10, -4 }, { -35669, 10, -4 }, { 2212, 10, -3 }, { 27416, 10, -4 }, { 12214, 10, -4 }, { 26743, 10, -4 }, { 12542, 10, -4 }, { 21791, 10, -4 }, { 7589, 10, -4 }, { 19479, 10, -4 }, { -261, 10, -3 }, { 6177, 10, -4 }, { -8445, 10, -4 }, { -6527, 10, -4 }, { -15819, 10, -4 }, { -14667, 10, -4 }, { 2132, 10, -4 }, { -179, 10, -3 }, { -29276, 10, -4 }, { -28178, 10, -4 }, { -22014, 10, -4 }, { -14079, 10, -4 }, { 37763, 10, -4 }, { 28039, 10, -4 }, { 34189, 10, -4 }, { 885, 10, -3 }, { 25473, 10, -4 }, { 155, 10, -4 }, { 10864, 10, -4 }, { 1089, 10, -4 }, { -11668, 10, -4 }, { 9756, 10, -4 }, { 7874, 10, -4 }, { 15643, 10, -4 }, { -11277, 10, -4 }, { -9229, 10, -4 }, { 11699, 10, -4 }, { 4715, 10, -4 }, { -35468, 10, -4 }, { -33499, 10, -4 }, { -31688, 10, -4 }, { -17342, 10, -4 } }, z { { 15306, 10, -4 }, { 1643, 10, -4 }, { -5369, 10, -4 }, { 3084, 10, -4 }, { 535, 10, -4 }, { -2879, 10, -4 }, { -4485, 10, -4 }, { 125, 10, -4 }, { 7514, 10, -4 }, { -11769, 10, -4 }, { 9017, 10, -4 }, { -10267, 10, -4 }, { 3107, 10, -4 }, { -7106, 10, -4 }, { -577, 10, -4 }, { -189, 10, -4 }, { -2964, 10, -4 }, { -11969, 10, -4 }, { 11953, 10, -4 }, { -5463, 10, -4 }, { -15, 10, -2 }, { -11075, 10, -4 }, { 11776, 10, -4 }, { 6797, 10, -4 }, { 4755, 10, -4 }, { -853, 10, -4 }, { -15156, 10, -4 }, { 14518, 10, -4 }, { -19891, 10, -4 }, { 17159, 10, -4 }, { -17417, 10, -4 }, { 935, 10, -3 }, { -17432, 10, -4 }, { -7141, 10, -4 }, { 9337, 10, -4 }, { -7303, 10, -4 }, { -1539, 10, -3 }, { -21606, 10, -4 }, { 21333, 10, -4 }, { -10349, 10, -4 }, { -3279, 10, -4 }, { -19971, 10, -4 }, { 20978, 10, -4 }, { 11632, 10, -4 }, { 793, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "028DE06D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 69322, 10, -3 } }, { 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 { "10319688 45 18410573963951707493", "10391435 84 18336816567997089488", "10571361 74 18262794043707418202", "10939801 23 18269556203869232278", "11135609 99 18265612084025972166", "1200032 147 8032262252540209791", "12522641 126 18118685650691850236", "12643181 29 18336260172416936837", "12760667 363 18410572894267012679", "1361 4 18338796707441373438", "13690498 29 18040432166448811293", "13782708 43 18411698790517087520", "14150023 24 17907868297717436857", "14168556 18 18268424806525966264", "14211702 104 18339649945280341806", "14251751 18 18409733975574352164", "14429380 30 18337956821637701535", "14461889 52 18412255152444059136", "14844126 61 18340494387601170857", "14950920 106 16916790759700145195", "15183329 4 16515678957626439074", "15352257 5 18410572873298409442", "15510800 12 18191581059467331963", "15728490 51 18409449190101002830", "17492 89 18122343755841303063", "17627616 140 17896028850391813467", "17780758 139 18060424599472210033", "17913733 40 15698004011442194182", "19611394 137 18130787833407033408", "21424621 283 11312055452801968660", "21781051 124 17775293725715148270", "23428019 142 17748832938035102723", "23559900 14 18337383937641351953", "2747138 104 17775002367876309656", "2838139 119 9151167641288331786", "316301 35 18340485685306202345", "397830 11 18201988959405679480", "4015057 19 17386021597466104284", "4058900 60 10231757786479680164", "437795 163 18336270154232117300", "439807 62 18261117408786072507", "4625314 4 18337674114643368964", "484985 159 18412541025330410047", "5104073 3 17988647414679212241", "5372103 7 12318635168693924227", "6431902 208 18335703861913697587", "68570916 9 18335145289254774100", "8863177 126 18342734148246881288", "9862886 166 18408886226445105980", "9953998 17 18201721725823097393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 1968, 10, -2 }, { 388, 10, -2 }, { 116, 10, -2 }, { 2702, 10, -2 }, { 128, 10, -2 }, { -5, 10, -2 }, { 1685, 10, -2 }, { -95, 10, -2 }, { -517, 10, -2 }, { -53, 10, -2 }, { -96, 10, -2 }, { 13, 10, -2 }, { -71, 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 { 1044369, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 267, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 26, 50, 24, 13, 25, 53, 46, 7, 11, 49, 73, 19, 68, 56, 20, 2, 5, 4, 23, 55, 71, 69, 3, 62, 57, 32, 28, 48, 34, 9, 58, 47, 16, 41, 42, 60, 70, 30, 33, 52, 22, 67, 8, 65, 39, 27, 35, 43, 61, 36, 37, 17, 15, 10, 66, 14, 51, 29, 45, 40, 64, 59, 38, 31, 6, 18, 72, 54, 21, 44, 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 { "39", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.57", "14 0.51", "15 0.44", "16 -0.14", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.87", "20 -0.15", "21 -0.15", "22 0.16", "23 0.16", "24 0.16", "25 -0.15", "28 0.15", "29 0.15", "3 -0.73", "30 0.15", "31 0.15", "32 0.4", "37 0.37", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "6 -0.14", "7 0.2", "8 0.1", "9 -0.15" } }, { 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 4 17 20 21 24 25 rings", "6 5 16 18 19 22 23 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 2 } } }