PC-Compounds ::= { { id { id cid 22333435 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 16, 8, 12, 17, 19, 17, 18, 16, 18, 31, 18, 37, 38, 9, 13, 14, 10, 21, 22, 11, 15, 12, 23, 24, 25, 26, 27, 28, 29, 30, 16, 17, 20, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 394, 10, -4 }, { -37317, 10, -4 }, { 21526, 10, -4 }, { 1021, 10, -4 }, { 25766, 10, -4 }, { 23439, 10, -4 }, { 44246, 10, -4 }, { -36611, 10, -4 }, { -23225, 10, -4 }, { -11798, 10, -4 }, { -14012, 10, -4 }, { -27469, 10, -4 }, { -48238, 10, -4 }, { -38595, 10, -4 }, { 2102, 10, -4 }, { 9868, 10, -4 }, { 776, 10, -3 }, { 30516, 10, -4 }, { 2781, 10, -3 }, { 42818, 10, -4 }, { -2177, 10, -3 }, { -23547, 10, -4 }, { -27893, 10, -4 }, { -30119, 10, -4 }, { -48417, 10, -4 }, { -47553, 10, -4 }, { -57847, 10, -4 }, { -30307, 10, -4 }, { -39447, 10, -4 }, { -47662, 10, -4 }, { 29006, 10, -4 }, { 2434, 10, -3 }, { 25177, 10, -4 }, { 46398, 10, -4 }, { 45575, 10, -4 }, { 47953, 10, -4 }, { 50706, 10, -4 }, { 48241, 10, -4 } }, y { { 21756, 10, -4 }, { 9346, 10, -4 }, { -17368, 10, -4 }, { -27568, 10, -4 }, { 32643, 10, -4 }, { 9141, 10, -4 }, { 19269, 10, -4 }, { -3395, 10, -4 }, { -10427, 10, -4 }, { -845, 10, -4 }, { 12758, 10, -4 }, { 19122, 10, -4 }, { -11738, 10, -4 }, { -1789, 10, -4 }, { -3911, 10, -4 }, { 7474, 10, -4 }, { -17167, 10, -4 }, { 21319, 10, -4 }, { -30236, 10, -4 }, { -28384, 10, -4 }, { -1899, 10, -3 }, { -14227, 10, -4 }, { 2718, 10, -3 }, { 23318, 10, -4 }, { -21801, 10, -4 }, { -1264, 10, -3 }, { -6891, 10, -4 }, { 3581, 10, -4 }, { -11521, 10, -4 }, { 3991, 10, -4 }, { 648, 10, -4 }, { -35868, 10, -4 }, { -35679, 10, -4 }, { -22588, 10, -4 }, { -22775, 10, -4 }, { -38038, 10, -4 }, { 27083, 10, -4 }, { 9945, 10, -4 } }, z { { -749, 10, -4 }, { -559, 10, -3 }, { -95, 10, -4 }, { -1163, 10, -4 }, { 522, 10, -4 }, { 221, 10, -4 }, { 1262, 10, -4 }, { 1183, 10, -4 }, { -2252, 10, -4 }, { -1474, 10, -4 }, { -1533, 10, -4 }, { -1789, 10, -4 }, { -4367, 10, -4 }, { 16342, 10, -4 }, { -859, 10, -4 }, { -418, 10, -4 }, { -738, 10, -4 }, { 648, 10, -4 }, { 63, 10, -4 }, { 786, 10, -4 }, { 4421, 10, -4 }, { -12548, 10, -4 }, { -9186, 10, -4 }, { 797, 10, -3 }, { -56, 10, -4 }, { -1527, 10, -3 }, { -2287, 10, -4 }, { 21063, 10, -4 }, { 21293, 10, -4 }, { 18456, 10, -4 }, { 413, 10, -4 }, { 8795, 10, -4 }, { -9071, 10, -4 }, { -7788, 10, -4 }, { 9776, 10, -4 }, { 923, 10, -4 }, { 1624, 10, -4 }, { 1371, 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 "0154C7FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 516297, 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 { 40703, 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 { "10411042 1 18266739078226198574", "10967382 1 18338796831056051517", "10989021 7 18339640032084066842", "1100329 8 17907863898741997368", "11578080 2 17241872212458867206", "11680986 33 18262245507278678226", "11963148 33 18046058530525581811", "12173636 292 17906166613982481284", "12403259 226 18263076630847731084", "12553582 1 17832703474373897163", "12592029 89 18338518642082666064", "12644460 14 18409173211970398306", "12916754 54 18412262818591832427", "13140716 1 18266187127910401649", "13583140 156 16734646775291085169", "138480 1 18338796685586105230", "14022349 108 18412270527361556346", "14787075 74 17842840198852070209", "14790565 3 16682884658986040432", "15196674 1 18410572869008534991", "15219456 202 18335139774125810485", "15309172 13 18266464393745439017", "15442244 35 18268148660722506769", "15502722 9 18410856559861381198", "15536298 74 18341892970116690190", "16945 1 18263935487163428501", "18785283 64 18334296500594885072", "19591789 44 18050850219156472504", "20028762 73 17335349714704447415", "204376 136 18193842775790674041", "20510252 161 17550109598626827288", "20645477 70 18335127692393336999", "21041028 32 18198629834627396224", "21339142 51 17831857954147788717", "21501502 16 18341051818168064985", "21524375 3 18057044824728453556", "221490 88 18336270045961304818", "22182313 1 18114450193607375269", "2334 1 18410293601281225469", "23366157 5 18114183012719415190", "23402539 116 18126559252624293541", "23419403 2 17970047990426753342", "23557571 272 17480298973071181646", "23559900 14 18267009579434172393", "25147074 1 18060418002655260757", "2748010 2 18335697200598386549", "3091708 16 9329206061574029018", "335352 9 18122342372418735581", "350125 39 18338520737657635909", "352729 6 17976264856444781532", "43471831 8 18337950207250298512", "458136 41 18265630937982413392", "474229 33 18193274315510035645", "5104073 3 18410017607183724345", "59755656 215 18409166653280887780", "6138700 20 18411142408037926502", "7364860 26 18411698764435832932", "81228 2 17190948151108902872", "9709674 26 18334575746130394755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 382, 10, 0 }, { 823, 10, -2 }, { 372, 10, -2 }, { 77, 10, -2 }, { 126, 10, -2 }, { 15, 10, -2 }, { 21, 10, -2 }, { 185, 10, -2 }, { 54, 10, -2 }, { -511, 10, -2 }, { -7, 10, -2 }, { 67, 10, -2 }, { 5, 10, -2 }, { 11, 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 { 789488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2213, 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 { 1, 9, 17, 14, 32, 26, 25, 34, 28, 5, 18, 42, 4, 37, 40, 21, 7, 12, 33, 24, 20, 3, 16, 29, 2, 10, 35, 11, 30, 13, 38, 39, 36, 8, 27, 22, 19, 23, 31, 41, 15, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.46", "15 -0.09", "16 0.1", "17 0.81", "18 0.69", "19 0.28", "2 -0.56", "3 -0.43", "31 0.37", "37 0.37", "38 0.37", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.8", "8 0.28", "9 0.18" } }, { 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 { 58, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 8 13 14 hydrophobe", "5 1 10 11 15 16 rings", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 20, 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 7 } } }