PC-Compound ::= { id { id cid 5280343 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21 }, aid2 { 9, 10, 12, 28, 14, 29, 13, 16, 30, 20, 31, 22, 32, 9, 13, 14, 15, 11, 12, 17, 19, 13, 18, 16, 23, 18, 20, 24, 25, 21, 26, 22, 22, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -3256, 10, -4 }, { 732, 10, -3 }, { -44111, 10, -4 }, { -20405, 10, -4 }, { -45541, 10, -4 }, { 4726, 10, -3 }, { 59621, 10, -4 }, { -23363, 10, -4 }, { -16894, 10, -4 }, { 4417, 10, -4 }, { 1888, 10, -3 }, { -582, 10, -4 }, { -15283, 10, -4 }, { -37304, 10, -4 }, { -24335, 10, -4 }, { -38256, 10, -4 }, { 26365, 10, -4 }, { -44724, 10, -4 }, { 25093, 10, -4 }, { 40054, 10, -4 }, { 38783, 10, -4 }, { 46263, 10, -4 }, { -19319, 10, -4 }, { 21602, 10, -4 }, { -55576, 10, -4 }, { 19395, 10, -4 }, { 4356, 10, -3 }, { 16675, 10, -4 }, { -37963, 10, -4 }, { -54988, 10, -4 }, { 56637, 10, -4 }, { 62712, 10, -4 } }, y { { -8658, 10, -4 }, { 2665, 10, -3 }, { 17247, 10, -4 }, { 28247, 10, -4 }, { -30185, 10, -4 }, { -5543, 10, -4 }, { -7455, 10, -4 }, { 4858, 10, -4 }, { -7456, 10, -4 }, { 2883, 10, -4 }, { 18, 10, -3 }, { 1536, 10, -3 }, { 17149, 10, -4 }, { 5474, 10, -4 }, { -19257, 10, -4 }, { -18685, 10, -4 }, { -1435, 10, -4 }, { -6343, 10, -4 }, { -766, 10, -4 }, { -3998, 10, -4 }, { -3325, 10, -4 }, { -4943, 10, -4 }, { -28883, 10, -4 }, { -715, 10, -4 }, { -588, 10, -3 }, { 465, 10, -4 }, { -4053, 10, -4 }, { 24118, 10, -4 }, { 24741, 10, -4 }, { -27937, 10, -4 }, { -3751, 10, -4 }, { -117, 10, -2 } }, z { { -1246, 10, -4 }, { -692, 10, -4 }, { 169, 10, -3 }, { 849, 10, -4 }, { 59, 10, -4 }, { 20391, 10, -4 }, { -4423, 10, -4 }, { 234, 10, -4 }, { -524, 10, -4 }, { -1097, 10, -4 }, { -1934, 10, -4 }, { -489, 10, -4 }, { 259, 10, -4 }, { 939, 10, -4 }, { -588, 10, -4 }, { 117, 10, -4 }, { 9728, 10, -4 }, { 88, 10, -3 }, { -14389, 10, -4 }, { 8936, 10, -4 }, { -15181, 10, -4 }, { -3518, 10, -4 }, { -1184, 10, -4 }, { 19482, 10, -4 }, { 1428, 10, -4 }, { -23567, 10, -4 }, { -24914, 10, -4 }, { -1228, 10, -4 }, { 1701, 10, -4 }, { 605, 10, -4 }, { 18626, 10, -4 }, { 3741, 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 "0050925700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679013, 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 { 50781, 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 { "10062212 137 18187366532376097179", "10319926 262 18198887155530876618", "10411042 1 18267306624464364199", "10616163 171 18411422791027885687", "11045977 3 17988636389587437640", "11046707 91 18409731781088721831", "11132069 177 18342179934140791333", "11370993 144 16773248296511877579", "11552529 35 14260485002790182821", "12107183 9 17540809500193799274", "12236239 1 17821733810620706086", "12363563 72 18339368581624426103", "12553582 1 18408889555155666595", "13140716 1 18340771541661452937", "13288520 33 18411422821308590263", "13675066 3 17775002409702089546", "14386348 63 17846783983788497886", "15042514 8 18410580587265310395", "15099037 37 18343299271068437565", "15196674 1 18411421755945834109", "16752209 62 18334289868595986291", "16945 1 18411422778686062261", "17349148 13 17748826302436736570", "17804303 29 18413671322582201833", "1813 80 17458069226905034038", "18186145 218 12612750207294412564", "18222031 100 18270959167125326031", "18681886 176 18336270124256880678", "19141452 34 17775287205258622471", "200 152 16660645137605500828", "20028762 73 17986393510885979071", "21033648 29 17131540674461138658", "21065201 7 18342460283973285510", "21267235 1 18337399322303363739", "21728266 224 18261944198090091298", "2297311 6 18342468031962295414", "23366157 5 17970912403723827780", "23402539 116 18410573976646049422", "23557571 272 18129948871279935700", "23559900 14 18200040530026961414", "25147074 1 18264788703960466501", "2838139 119 14691740792871930569", "3004659 81 18186521037688015310", "312423 11 18190191263647082733", "335352 9 18410856577895734581", "474 4 17096946861146042884", "5104073 3 18340771541286848633", "573450 72 18260825981905919954", "59755656 215 18268151959405414926", "602551 16 18413105061377832954", "67856867 119 18188777270541336308", "7495541 125 18131914871464346032", "77492 1 17676776383674054532", "7970288 3 18338799051639604983", "9709674 26 18121220046008890539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41166, 10, -2 }, { 1099, 10, -2 }, { 234, 10, -2 }, { 106, 10, -2 }, { 601, 10, -2 }, { 56, 10, -2 }, { 11, 10, -2 }, { -489, 10, -2 }, { 67, 10, -2 }, { -356, 10, -2 }, { 2, 10, -2 }, { 176, 10, -2 }, { -17, 10, -2 }, { -17, 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 { 923873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 216, 10, 0 } } } } }, 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 { 2, 3, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.16", "10 0.05", "11 0.03", "12 0.09", "13 0.47", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 0.08", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 -0.53", "8 0.09", "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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "6 1 8 9 10 12 13 rings", "6 11 17 19 20 21 22 rings", "6 8 9 14 15 16 18 rings" } } }, count { heavy-atom 22, 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 435 } }