PC-Compounds ::= { { id { id cid 637775 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 14, 8, 15, 9, 21, 16, 28, 16, 10, 11, 12, 9, 10, 9, 11, 17, 18, 13, 19, 16, 20, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 19, right 13, rtop 20, rbottom 16, parity opposite, 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 }, conformers { { x { { 27115, 10, -4 }, { 19137, 10, -4 }, { 36805, 10, -4 }, { -49576, 10, -4 }, { -46754, 10, -4 }, { -4018, 10, -4 }, { 18561, 10, -4 }, { 14535, 10, -4 }, { 23403, 10, -4 }, { 485, 10, -3 }, { 825, 10, -4 }, { -18314, 10, -4 }, { -28016, 10, -4 }, { 21348, 10, -4 }, { 2232, 10, -3 }, { -4222, 10, -3 }, { 557, 10, -4 }, { -5757, 10, -4 }, { -21154, 10, -4 }, { -25965, 10, -4 }, { 41359, 10, -4 }, { 16278, 10, -4 }, { 14853, 10, -4 }, { 29588, 10, -4 }, { 13419, 10, -4 }, { 30208, 10, -4 }, { 25929, 10, -4 }, { -59137, 10, -4 } }, y { { 21823, 10, -4 }, { -25326, 10, -4 }, { -3997, 10, -4 }, { -632, 10, -3 }, { 7231, 10, -4 }, { 2705, 10, -4 }, { 11221, 10, -4 }, { -12563, 10, -4 }, { -1797, 10, -4 }, { 13471, 10, -4 }, { -10312, 10, -4 }, { 5052, 10, -4 }, { -3629, 10, -4 }, { 34796, 10, -4 }, { -32272, 10, -4 }, { -84, 10, -4 }, { 23389, 10, -4 }, { -18958, 10, -4 }, { 14613, 10, -4 }, { -1312, 10, -3 }, { 4598, 10, -4 }, { 3598, 10, -3 }, { 37239, 10, -4 }, { 42008, 10, -4 }, { -33324, 10, -4 }, { -27043, 10, -4 }, { -42248, 10, -4 }, { -4284, 10, -4 } }, z { { -467, 10, -4 }, { -3101, 10, -4 }, { -3018, 10, -4 }, { -9246, 10, -4 }, { 8889, 10, -4 }, { 666, 10, -4 }, { -521, 10, -4 }, { -1855, 10, -4 }, { -1808, 10, -4 }, { 715, 10, -4 }, { -619, 10, -4 }, { 1956, 10, -4 }, { -1675, 10, -4 }, { 89, 10, -3 }, { 8941, 10, -4 }, { 253, 10, -4 }, { 1721, 10, -4 }, { -517, 10, -4 }, { 6311, 10, -4 }, { -6496, 10, -4 }, { -2771, 10, -4 }, { 10527, 10, -4 }, { -7586, 10, -4 }, { 743, 10, -4 }, { 15225, 10, -4 }, { 14442, 10, -4 }, { 6291, 10, -4 }, { -8413, 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 "0009BB4F00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622669, 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 { 35578, 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 { "10980938 120 18412823603375074565", "11265709 11 18048597023679409090", "11471102 20 18410855481608494052", "12532896 13 17979353385008092124", "13140716 1 18265892639187760096", "13380536 305 18338803415720938228", "13862211 1 18410853218883733782", "13955234 65 18409730677292748331", "14251717 144 18412543232136296375", "14576447 43 18342729745995314191", "15442244 35 18196658384878242161", "16945 1 18410011026966791374", "18186145 218 18407760348303198197", "20645477 70 18342740723831268631", "20871998 22 17982453698397654070", "21054139 6 18055338391451551711", "21499 59 18194398020773213637", "21524375 3 18127690641636477148", "221490 88 18337399330529489843", "2255824 54 18412546526328785078", "22854114 111 18412265064321593149", "2334 1 17978794833032434558", "23402655 69 18341612595010518005", "23532345 1 18409449228323276177", "23558518 356 17614277097746021864", "257057 1 17976252440021331042", "2748010 2 18048049741887521886", "3060560 45 18410858797808387700", "3071541 37 18334583464218118340", "3091708 16 9183400923973144784", "33824 294 18409447015908807499", "474 4 18338795748798418817", "581208 293 18412539942249447713", "58807428 26 18195504086963922656", "633830 44 18200321051157266701", "7364860 26 18411982455531226762", "81228 2 17260462574867900816", "81539 233 18261108637961674788", "8272917 22 18412833481873689021", "84936 182 18058451070030846913", "9999458 23 18336549408104035724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29993, 10, -2 }, { 75, 10, -1 }, { 316, 10, -2 }, { 74, 10, -2 }, { 1187, 10, -2 }, { 21, 10, -2 }, { -4, 10, -2 }, { -1, 10, -2 }, { 27, 10, -2 }, { -471, 10, -2 }, { -55, 10, -2 }, { 25, 10, -2 }, { -16, 10, -2 }, { -52, 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 { 623887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1723, 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 "2010.05.05" }, value ivec { 4, 3, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.18", "13 -0.14", "14 0.28", "15 0.28", "16 0.71", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.45", "28 0.5", "3 -0.53", "4 -0.65", "5 -0.57", "6 0.03", "7 0.08", "8 0.08", "9 0.08" } }, { 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 { 4, 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 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 16 anion", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }