PC-Compounds ::= { { id { id cid 11288812 }, 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 }, element { br, o, o, o, n, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 12, 7, 14, 9, 15, 10, 13, 20, 21, 7, 8, 10, 11, 9, 16, 12, 13, 12, 17, 18, 19, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 39678, 10, -4 }, { -10519, 10, -4 }, { 25432, 10, -4 }, { -28349, 10, -4 }, { -40064, 10, -4 }, { -6165, 10, -4 }, { -1688, 10, -4 }, { 3029, 10, -4 }, { 16701, 10, -4 }, { -20395, 10, -4 }, { 11985, 10, -4 }, { 2118, 10, -3 }, { -25603, 10, -4 }, { -5048, 10, -4 }, { 19827, 10, -4 }, { -795, 10, -4 }, { 16023, 10, -4 }, { -21184, 10, -4 }, { -23096, 10, -4 }, { -44572, 10, -4 }, { -42418, 10, -4 }, { -1348, 10, -3 }, { 396, 10, -4 }, { 996, 10, -4 }, { 13752, 10, -4 }, { 14435, 10, -4 }, { 28201, 10, -4 } }, y { { -9109, 10, -4 }, { -23239, 10, -4 }, { 18578, 10, -4 }, { -4695, 10, -4 }, { 175, 10, -2 }, { 324, 10, -4 }, { -12862, 10, -4 }, { 10811, 10, -4 }, { 8112, 10, -4 }, { 3359, 10, -4 }, { -15561, 10, -4 }, { -5073, 10, -4 }, { 16572, 10, -4 }, { -36379, 10, -4 }, { 31661, 10, -4 }, { 20885, 10, -4 }, { -2561, 10, -3 }, { 25062, 10, -4 }, { 17059, 10, -4 }, { 9602, 10, -4 }, { 16794, 10, -4 }, { -43367, 10, -4 }, { -37899, 10, -4 }, { -38825, 10, -4 }, { 3407, 10, -3 }, { 33168, 10, -4 }, { 38721, 10, -4 } }, z { { 1367, 10, -4 }, { 391, 10, -4 }, { -578, 10, -4 }, { -6557, 10, -4 }, { 2833, 10, -4 }, { -678, 10, -4 }, { 141, 10, -4 }, { -901, 10, -4 }, { -303, 10, -4 }, { -1313, 10, -4 }, { 74, 10, -3 }, { 517, 10, -4 }, { 4529, 10, -4 }, { 1241, 10, -4 }, { -1429, 10, -4 }, { -1748, 10, -4 }, { 1391, 10, -4 }, { -727, 10, -4 }, { 15166, 10, -4 }, { 7434, 10, -4 }, { -7058, 10, -4 }, { 1319, 10, -4 }, { 10623, 10, -4 }, { -7562, 10, -4 }, { 7364, 10, -4 }, { -10845, 10, -4 }, { -1464, 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 "00AC40EC0000001C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 591529, 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 { 35528, 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 { "10967382 1 18122344584036566786", "10980938 120 18049727313063439841", "11471102 20 18193553359719970669", "11680986 33 18340200920906639506", "13140716 1 18411984641738574865", "13380535 21 18193003840076380428", "13380535 76 18340198717213967662", "13380536 305 18338805515490363092", "14648413 74 18338518655125732274", "14790565 3 18265910059887186828", "14993402 34 18337952290525734462", "15442244 35 18410570717129744818", "15490181 8 18413107290043846863", "16945 1 18410859888550901202", "18186145 218 18412258411274866013", "193761 8 18193839468961047338", "20510252 161 17404026310628927568", "20511035 2 17969243246398599522", "20671657 1 18335425720253524068", "21501502 16 18265612272333872934", "21524375 3 18333450919838691003", "22094290 62 18410575080616408272", "2334 1 18410855507552403477", "23402539 116 18199175205859962686", "23419403 2 14860897774418442833", "23558518 356 18189898806307478290", "23559900 14 18341900672016542558", "25 1 18191305979258626535", "2748010 2 18193559102085970662", "3060560 45 18268145357866107359", "3071541 12 18410577331532907156", "350125 39 18337117872526419891", "528886 8 18267017267430998011", "589210 1 18193557993989526986", "7364860 26 17908986509025365047", "74978 22 18337955692155507676", "81228 2 17827640575589225019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29205, 10, -2 }, { 535, 10, -2 }, { 356, 10, -2 }, { 65, 10, -2 }, { 1, 10, 0 }, { 96, 10, -2 }, { 0, 10, 0 }, { -209, 10, -2 }, { 32, 10, -2 }, { -41, 10, -2 }, { 7, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { -38, 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 { 590397, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1759, 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 "2012.02.08" }, value ivec { 28, 20, 24, 22, 11, 1, 12, 5, 18, 30, 23, 4, 27, 19, 17, 26, 25, 14, 21, 15, 13, 9, 29, 7, 3, 6, 10, 16, 8, 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 { "19", "1 -0.11", "10 0.42", "11 -0.15", "12 0.11", "13 0.33", "14 0.28", "15 0.28", "16 0.15", "17 0.15", "2 -0.36", "20 0.36", "21 0.36", "3 -0.36", "4 -0.57", "5 -0.99", "6 0.09", "7 0.08", "8 -0.15", "9 0.08" } }, { 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 { 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 15, 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 3 } } }