PC-Compound ::= { id { id cid 11360285 }, 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 { c, c, c, c, c, c, c, c, 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, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 5, 6, 7, 17, 8, 9, 10, 18, 11, 12, 13, 19, 14, 15, 16, 20, 8, 9, 29, 8, 10, 30, 9, 10, 31, 32, 33, 34, 14, 15, 35, 14, 16, 36, 15, 16, 37, 38, 39, 40, 21, 41, 22, 42, 23, 43, 24, 44, 25, 45, 26, 46, 27, 47, 28, 48, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, triple, triple } }, stereo { planar { left 17, ltop 1, lbottom 41, right 21, rtop 25, rbottom 45, parity same, type planar }, planar { left 18, ltop 2, lbottom 42, right 22, rtop 26, rbottom 46, parity same, type planar }, planar { left 19, ltop 3, lbottom 43, right 23, rtop 27, rbottom 47, parity same, type planar }, planar { left 20, ltop 4, lbottom 44, right 24, rtop 28, rbottom 48, parity same, type planar } }, 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 { { 28332, 10, -4 }, { 28175, 10, -4 }, { -28319, 10, -4 }, { -28188, 10, -4 }, { 18737, 10, -4 }, { 26468, 10, -4 }, { 40066, 10, -4 }, { 16697, 10, -4 }, { 30375, 10, -4 }, { 38046, 10, -4 }, { -40071, 10, -4 }, { -18751, 10, -4 }, { -26437, 10, -4 }, { -30408, 10, -4 }, { -38033, 10, -4 }, { -16692, 10, -4 }, { 28559, 10, -4 }, { 28453, 10, -4 }, { -28532, 10, -4 }, { -28477, 10, -4 }, { 1828, 10, -3 }, { 18352, 10, -4 }, { -18248, 10, -4 }, { -18385, 10, -4 }, { 5511, 10, -4 }, { 5512, 10, -4 }, { -548, 10, -3 }, { -5544, 10, -4 }, { 11152, 10, -4 }, { 24874, 10, -4 }, { 49661, 10, -4 }, { 7368, 10, -4 }, { 31971, 10, -4 }, { 45992, 10, -4 }, { -49671, 10, -4 }, { -11174, 10, -4 }, { -24816, 10, -4 }, { -3203, 10, -3 }, { -45968, 10, -4 }, { -736, 10, -3 }, { 3769, 10, -3 }, { 37631, 10, -4 }, { -37659, 10, -4 }, { -37656, 10, -4 }, { 1977, 10, -3 }, { 20049, 10, -4 }, { -19729, 10, -4 }, { -20087, 10, -4 } }, y { { -12567, 10, -4 }, { 12479, 10, -4 }, { -12585, 10, -4 }, { 1246, 10, -3 }, { -1776, 10, -4 }, { -8273, 10, -4 }, { -2822, 10, -4 }, { 264, 10, -3 }, { 8186, 10, -4 }, { 1743, 10, -4 }, { -2859, 10, -4 }, { -1776, 10, -4 }, { -829, 10, -3 }, { 8166, 10, -4 }, { 1707, 10, -4 }, { 264, 10, -3 }, { -26147, 10, -4 }, { 26091, 10, -4 }, { -26164, 10, -4 }, { 26072, 10, -4 }, { -34703, 10, -4 }, { 3485, 10, -3 }, { -34712, 10, -4 }, { 34838, 10, -4 }, { -32395, 10, -4 }, { 32798, 10, -4 }, { -32397, 10, -4 }, { 32795, 10, -4 }, { -3211, 10, -4 }, { -14801, 10, -4 }, { -4962, 10, -4 }, { 4865, 10, -4 }, { 14751, 10, -4 }, { 3073, 10, -4 }, { -5014, 10, -4 }, { -3195, 10, -4 }, { -14817, 10, -4 }, { 14729, 10, -4 }, { 3023, 10, -4 }, { 4882, 10, -4 }, { -29597, 10, -4 }, { 29451, 10, -4 }, { -29618, 10, -4 }, { 29424, 10, -4 }, { -44618, 10, -4 }, { 44756, 10, -4 }, { -44627, 10, -4 }, { 44744, 10, -4 } }, z { { -4169, 10, -4 }, { 4198, 10, -4 }, { 4169, 10, -4 }, { -4202, 10, -4 }, { -8958, 10, -4 }, { 10319, 10, -4 }, { -5622, 10, -4 }, { 5683, 10, -4 }, { -10258, 10, -4 }, { 8927, 10, -4 }, { 5599, 10, -4 }, { 8974, 10, -4 }, { -10315, 10, -4 }, { 10251, 10, -4 }, { -8947, 10, -4 }, { -5664, 10, -4 }, { -9092, 10, -4 }, { 9065, 10, -4 }, { 9096, 10, -4 }, { -907, 10, -3 }, { -8342, 10, -4 }, { 8215, 10, -4 }, { 8346, 10, -4 }, { -8213, 10, -4 }, { -2448, 10, -4 }, { 238, 10, -3 }, { 245, 10, -3 }, { -2373, 10, -4 }, { -16526, 10, -4 }, { 18809, 10, -4 }, { -10161, 10, -4 }, { 10572, 10, -4 }, { -18719, 10, -4 }, { 16163, 10, -4 }, { 10122, 10, -4 }, { 16554, 10, -4 }, { -18801, 10, -4 }, { 18708, 10, -4 }, { -16197, 10, -4 }, { -10537, 10, -4 }, { -13877, 10, -4 }, { 13832, 10, -4 }, { 13884, 10, -4 }, { -1384, 10, -3 }, { -12558, 10, -4 }, { 12375, 10, -4 }, { 12563, 10, -4 }, { -12372, 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 "00AD581D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1644885, 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 { 10149, 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 { "10366900 7 18411418418697904958", "10675989 125 17398941683525713548", "1100329 8 14447688239018972706", "11370993 70 18410565189064132435", "11513181 2 15748691888567687636", "12038231 1 18050568434847157993", "12422481 6 11414213857436515915", "12539773 59 17632297865517839489", "12553582 1 18410578383203522829", "12633257 1 18410573989456981312", "13122387 1 18410855498788161725", "13140716 1 18266458895859849857", "13402501 40 18410573989446418432", "1361 2 18124867113483816463", "13642711 20 13806686476884277811", "14114207 22 15005517084016708617", "14117953 113 17690839390437677823", "14223421 5 18194119844030387465", "14725015 67 18262786377079173899", "14931854 50 17401487044052556238", "17093844 170 17977658711240687938", "17977149 70 17545908356492847964", "19930381 70 18410852183579882831", "20764821 26 18121779705590004148", "20775438 99 17837164412739983455", "21796203 349 16383977543633610361", "22749437 52 18410570690912087267", "23536364 44 17767152833668962302", "23559900 14 18340764948316720353", "238 59 18269533027498040743", "3298306 158 17614551546014727813", "354706 35 18337094696919814852", "437795 70 14889046740984681207", "508706 21 18263647272861239471", "5309563 4 18048318031341137545", "6287921 2 17836669769239574523", "9709674 26 18411417284937678575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 57623, 10, -2 }, { 723, 10, -2 }, { 517, 10, -2 }, { 118, 10, -2 }, { 0, 10, 0 }, { 11, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 178, 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 { 1410295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2892, 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 "2010.07.16" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "24", "1 0.12", "17 -0.27", "18 -0.27", "19 -0.27", "2 0.12", "20 -0.27", "21 -0.09", "22 -0.09", "23 -0.09", "24 -0.09", "25 -0.06", "26 -0.06", "27 -0.06", "28 -0.06", "3 0.12", "4 0.12", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15" } }, { 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 { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "2", "8 1 2 5 6 7 8 9 10 rings", "8 3 4 11 12 13 14 15 16 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }