PC-Compounds ::= { { id { id cid 54705718 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 13, 16, 37, 4, 8, 13, 5, 6, 7, 9, 10, 21, 22, 11, 23, 24, 9, 12, 15, 11, 25, 26, 27, 28, 16, 17, 14, 16, 19, 18, 29, 18, 30, 31, 20, 32, 33, 34, 35, 36 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 7377, 10, -4 }, { 36542, 10, -4 }, { -1374, 10, -4 }, { -14913, 10, -4 }, { -21501, 10, -4 }, { -21557, 10, -4 }, { -36356, 10, -4 }, { 569, 10, -4 }, { -11683, 10, -4 }, { -3638, 10, -3 }, { -43118, 10, -4 }, { 12866, 10, -4 }, { 9396, 10, -4 }, { 23066, 10, -4 }, { -11746, 10, -4 }, { 24482, 10, -4 }, { 12652, 10, -4 }, { 51, 10, -3 }, { 34342, 10, -4 }, { 36826, 10, -4 }, { -20839, 10, -4 }, { -16666, 10, -4 }, { -39187, 10, -4 }, { -39942, 10, -4 }, { -37163, 10, -4 }, { -41705, 10, -4 }, { -53724, 10, -4 }, { -42645, 10, -4 }, { -21063, 10, -4 }, { 21907, 10, -4 }, { 542, 10, -4 }, { 32029, 10, -4 }, { 43627, 10, -4 }, { 39454, 10, -4 }, { 45154, 10, -4 }, { 28106, 10, -4 }, { 43799, 10, -4 } }, y { { -26538, 10, -4 }, { 12164, 10, -4 }, { -5713, 10, -4 }, { -814, 10, -3 }, { 4047, 10, -4 }, { -21498, 10, -4 }, { 5123, 10, -4 }, { 7893, 10, -4 }, { 14312, 10, -4 }, { -2027, 10, -3 }, { -797, 10, -3 }, { 14393, 10, -4 }, { -14527, 10, -4 }, { -7968, 10, -4 }, { 28366, 10, -4 }, { 5508, 10, -4 }, { 28345, 10, -4 }, { 35213, 10, -4 }, { -17874, 10, -4 }, { -24866, 10, -4 }, { -25444, 10, -4 }, { -28618, 10, -4 }, { 7369, 10, -4 }, { 13377, 10, -4 }, { -19526, 10, -4 }, { -29382, 10, -4 }, { -7701, 10, -4 }, { -8846, 10, -4 }, { 33897, 10, -4 }, { 34046, 10, -4 }, { 46069, 10, -4 }, { -25319, 10, -4 }, { -13158, 10, -4 }, { -17686, 10, -4 }, { -31907, 10, -4 }, { -30544, 10, -4 }, { 5736, 10, -4 } }, z { { -2835, 10, -4 }, { -1788, 10, -4 }, { -842, 10, -4 }, { -208, 10, -4 }, { 6, 10, -2 }, { -722, 10, -4 }, { 137, 10, -3 }, { -16, 10, -3 }, { 746, 10, -4 }, { 3255, 10, -4 }, { -3044, 10, -4 }, { -41, 10, -3 }, { -2033, 10, -4 }, { -226, 10, -3 }, { 1529, 10, -4 }, { -1519, 10, -4 }, { 378, 10, -4 }, { 134, 10, -3 }, { -33, 10, -2 }, { 9901, 10, -4 }, { -10926, 10, -4 }, { 6009, 10, -4 }, { 11726, 10, -4 }, { -4881, 10, -4 }, { 1418, 10, -3 }, { 303, 10, -4 }, { -304, 10, -4 }, { -13975, 10, -4 }, { 2262, 10, -4 }, { 242, 10, -4 }, { 194, 10, -3 }, { -11022, 10, -4 }, { -6666, 10, -4 }, { 17747, 10, -4 }, { 8908, 10, -4 }, { 13293, 10, -4 }, { -1754, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BE3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 407171, 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 { 3583, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 17835775536650560178", "10411042 1 18411138017463784367", "10967382 1 18339363092386923589", "1100329 8 18123190104289367745", "11578080 2 17531791477431815468", "116883 192 18269278958522665543", "12403259 226 18334851753866704919", "12553582 1 18339371759826365535", "13140716 1 18339641140196023138", "138480 1 18338799017231562212", "14178342 30 17695049398806364354", "14790565 3 18049734206370866780", "15042514 8 18049725109418318851", "15196674 1 18411139134492287311", "15442244 35 18412548712815324353", "16945 1 18123474869263131364", "193761 8 18123192307475390276", "19591789 44 17545889685710160357", "20510252 161 17983010051259612280", "20645477 70 18192704773330545207", "20905425 154 18341336625981336356", "21267235 1 18411429392503434767", "21501502 16 18338805494221495216", "221490 88 18192156103758449611", "23184049 29 18338234856371319262", "2334 1 18339644541694141702", "23366157 5 18114743861969923420", "23402539 116 18197766713952499175", "23419403 2 18044063870397529188", "23463225 33 18410857684947620967", "23557571 272 17842281363445520918", "23558518 356 18189906313926304856", "23559900 14 18339636742460715562", "238 59 17761166224640862205", "2748010 2 18412541045813417364", "3091708 16 9138894917836662664", "335352 9 18266741281818078797", "34934 24 18340482369480530614", "352729 6 17979638935444750813", "43471831 8 17762334021737463427", "5104073 3 18411984659023803187", "54173680 148 18122344575646975338", "58807428 26 17765696302752694368", "7364860 26 18196936797332260985", "81228 2 18125454011636426731", "8809292 202 18334019363060851091", "9709674 26 18265053724843756011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 633, 10, -2 }, { 386, 10, -2 }, { 68, 10, -2 }, { 114, 10, -2 }, { 187, 10, -2 }, { -5, 10, -2 }, { -43, 10, -1 }, { -28, 10, -2 }, { -94, 10, -2 }, { -33, 10, -2 }, { -16, 10, -2 }, { -14, 10, -2 }, { -33, 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 { 885418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, 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 -0.57", "12 0.03", "13 0.56", "14 -0.12", "15 -0.15", "16 0.05", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.53", "29 0.15", "3 0.29", "30 0.15", "31 0.15", "37 0.45", "4 -0.33", "5 -0.18", "6 0.18", "7 0.18", "8 -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 { 18, 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 { "7", "1 1 acceptor", "1 2 donor", "1 20 hydrophobe", "5 3 4 5 8 9 rings", "6 3 8 12 13 14 16 rings", "6 4 5 6 7 10 11 rings", "6 8 9 12 15 17 18 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 3 } } }