PC-Compounds ::= { { id { id cid 5311507 }, 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, 49, 50, 51, 52 }, element { cl, s, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27 }, aid2 { 24, 18, 19, 13, 45, 6, 7, 10, 8, 9, 11, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 42, 43, 15, 44, 16, 17, 18, 20, 19, 21, 22, 23, 24, 46, 25, 47, 26, 48, 27, 49, 26, 27, 50, 51, 52 }, 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, double, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 14, ltop 12, lbottom 44, right 15, rtop 16, rbottom 17, 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, 49, 50, 51, 52 }, conformers { { x { { -2317, 10, -4 }, { 4489, 10, -3 }, { -86943, 10, -4 }, { -25904, 10, -4 }, { -54477, 10, -4 }, { -31539, 10, -4 }, { -34929, 10, -4 }, { -45458, 10, -4 }, { -48843, 10, -4 }, { -12648, 10, -4 }, { -67741, 10, -4 }, { -3048, 10, -4 }, { -74027, 10, -4 }, { 10626, 10, -4 }, { 2197, 10, -3 }, { 21172, 10, -4 }, { 35048, 10, -4 }, { 31211, 10, -4 }, { 46062, 10, -4 }, { 10909, 10, -4 }, { 36886, 10, -4 }, { 30608, 10, -4 }, { 58467, 10, -4 }, { 1044, 10, -3 }, { 49286, 10, -4 }, { 20249, 10, -4 }, { 60051, 10, -4 }, { -32085, 10, -4 }, { -25568, 10, -4 }, { -30944, 10, -4 }, { -35765, 10, -4 }, { -44665, 10, -4 }, { -4894, 10, -3 }, { -55338, 10, -4 }, { -48225, 10, -4 }, { -13146, 10, -4 }, { -8733, 10, -4 }, { -67377, 10, -4 }, { -74324, 10, -4 }, { -6376, 10, -4 }, { -3487, 10, -4 }, { -75176, 10, -4 }, { -68536, 10, -4 }, { 10999, 10, -4 }, { -85823, 10, -4 }, { 3833, 10, -4 }, { 28739, 10, -4 }, { 38216, 10, -4 }, { 67051, 10, -4 }, { 5053, 10, -3 }, { 20003, 10, -4 }, { 69699, 10, -4 } }, y { { -40983, 10, -4 }, { -8158, 10, -4 }, { -4406, 10, -4 }, { 8821, 10, -4 }, { 8601, 10, -4 }, { 6659, 10, -4 }, { 17105, 10, -4 }, { 308, 10, -4 }, { 10742, 10, -4 }, { 14915, 10, -4 }, { 2524, 10, -4 }, { 5666, 10, -4 }, { 138, 10, -3 }, { 11664, 10, -4 }, { 4402, 10, -4 }, { -10338, 10, -4 }, { 11448, 10, -4 }, { -16923, 10, -4 }, { 6395, 10, -4 }, { -18003, 10, -4 }, { 22782, 10, -4 }, { -30828, 10, -4 }, { 12909, 10, -4 }, { -3184, 10, -3 }, { 29149, 10, -4 }, { -38239, 10, -4 }, { 24248, 10, -4 }, { 1607, 10, -3 }, { -402, 10, -4 }, { 18098, 10, -4 }, { 27227, 10, -4 }, { -9842, 10, -4 }, { -563, 10, -4 }, { 17472, 10, -4 }, { 1283, 10, -4 }, { 24719, 10, -4 }, { 16614, 10, -4 }, { -7349, 10, -4 }, { 8682, 10, -4 }, { 432, 10, -3 }, { -3634, 10, -4 }, { 11207, 10, -4 }, { -5121, 10, -4 }, { 22502, 10, -4 }, { -13257, 10, -4 }, { -1377, 10, -3 }, { 26779, 10, -4 }, { -3606, 10, -3 }, { 9208, 10, -4 }, { 37914, 10, -4 }, { -49004, 10, -4 }, { 29204, 10, -4 } }, z { { 11618, 10, -4 }, { -14347, 10, -4 }, { 8922, 10, -4 }, { -7083, 10, -4 }, { -2682, 10, -4 }, { 63, 10, -2 }, { -15171, 10, -4 }, { 5404, 10, -4 }, { -16067, 10, -4 }, { -6212, 10, -4 }, { -3543, 10, -4 }, { 1263, 10, -4 }, { 10252, 10, -4 }, { 2068, 10, -4 }, { 2365, 10, -4 }, { 52, 10, -3 }, { 3175, 10, -4 }, { -6834, 10, -4 }, { -3989, 10, -4 }, { 6318, 10, -4 }, { 11292, 10, -4 }, { -8601, 10, -4 }, { -3265, 10, -4 }, { 4556, 10, -4 }, { 11995, 10, -4 }, { -2939, 10, -4 }, { 4684, 10, -4 }, { 11937, 10, -4 }, { 12139, 10, -4 }, { -25341, 10, -4 }, { -10984, 10, -4 }, { 1279, 10, -4 }, { 15736, 10, -4 }, { -21796, 10, -4 }, { -21619, 10, -4 }, { -128, 10, -3 }, { -16332, 10, -4 }, { -834, 10, -3 }, { -981, 10, -3 }, { 11583, 10, -4 }, { -4425, 10, -4 }, { 1494, 10, -3 }, { 17094, 10, -4 }, { 2926, 10, -4 }, { 5053, 10, -4 }, { 13373, 10, -4 }, { 17288, 10, -4 }, { -14356, 10, -4 }, { -8828, 10, -4 }, { 18287, 10, -4 }, { -4423, 10, -4 }, { 522, 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 "00510C1300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809513, 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 { 40627, 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 { "10074138 170 17901359493558702906", "10165383 225 18409453622507739740", "10316853 100 18334020518143095166", "10319688 140 18270964518422981655", "10411042 1 17909554952843949046", "10835480 77 18335411323882123605", "11181472 205 17701546113575736849", "11421498 54 17346602928566983320", "12236239 1 17346881161170887169", "12596602 18 17988931059478849369", "12597179 24 18410290354708079434", "12730499 353 18410292501943580044", "13034934 17 18262246623959353250", "13533116 47 18202000993719023441", "1361 2 18408888451396381953", "13617811 41 18113627789576190685", "13955234 65 18342167831033792730", "14068700 686 18188485775147467781", "14461889 52 18113622309033857707", "14617045 38 18408328774556427159", "15183329 4 11743850161756644477", "15537594 2 18202275897411634839", "18608769 82 18335986467210397907", "19319366 153 18272362075358884222", "19427546 62 18339360889575505632", "1979834 28 18333450958367316284", "21033648 29 18125991900946877920", "21033650 10 16010725892964880533", "21049683 118 18124286532752566192", "21197605 99 18339081596363488803", "21344244 181 17917162610739457374", "21360443 126 18188777269865829798", "21521721 280 18342458191939467624", "21623969 137 18334577936690166809", "22149856 69 18261690186084012569", "22224240 67 18338232769027996985", "22956985 138 17389084669552322314", "23516275 137 17345217587109200471", "23559900 14 17830717777980663491", "239999 70 18272368616525562734", "3178227 256 18413103949360760728", "335352 9 18341900693512263668", "4073 2 18411141376871365515", "4093350 32 17274830133678512599", "4340502 62 18410290328705965708", "437795 51 18413395344968197943", "484989 97 18336842930876266846", "5104073 3 18189892024844515409", "54076057 127 18060425719846679511", "5758199 1 18342739658431732097", "59520757 100 17896325881613566843", "6669772 16 18341609322498743654", "70251023 43 17416139295788598182", "7399639 24 18114732746816198941", "9777508 108 18123743425400345410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54554, 10, -2 }, { 1763, 10, -2 }, { 414, 10, -2 }, { 127, 10, -2 }, { 3565, 10, -2 }, { 49, 10, -1 }, { -2, 10, -1 }, { -992, 10, -2 }, { 149, 10, -2 }, { -583, 10, -2 }, { 91, 10, -2 }, { 39, 10, -2 }, { -12, 10, -2 }, { 269, 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 { 1143535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 29, 64, 61, 66, 54, 59, 37, 17, 56, 45, 14, 30, 65, 53, 25, 27, 32, 57, 1, 7, 10, 60, 38, 3, 24, 43, 18, 58, 39, 52, 15, 20, 41, 28, 16, 40, 26, 63, 35, 4, 51, 55, 33, 11, 44, 12, 47, 34, 36, 42, 9, 19, 48, 21, 49, 22, 46, 6, 5, 23, 50, 62, 8, 31, 13 } } } } }, 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 -0.18", "10 0.27", "11 0.27", "12 0.14", "13 0.28", "14 -0.29", "15 -0.06", "16 0.03", "17 0.03", "18 0.1", "19 0.1", "2 -0.2", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.68", "4 -0.81", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 64, 10, -1 } }, { 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 { "8", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 5 cation", "6 16 18 20 22 24 26 rings", "6 17 19 21 23 25 27 rings", "6 2 15 16 17 18 19 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 27, 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 1 } } }