PC-Compounds ::= { { id { id cid 10404622 }, 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 { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 21, 24, 24, 24 }, aid2 { 9, 10, 19, 24, 15, 32, 17, 33, 22, 37, 23, 38, 22, 23, 11, 13, 14, 17, 15, 22, 13, 16, 21, 25, 18, 23, 16, 26, 20, 19, 27, 20, 28, 29, 30, 31, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, double, 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, 38 }, conformers { { x { { 2947, 10, -4 }, { -50354, 10, -4 }, { 48458, 10, -4 }, { -10821, 10, -4 }, { 21629, 10, -4 }, { -14851, 10, -4 }, { 41039, 10, -4 }, { -36, 10, -3 }, { 12288, 10, -4 }, { -10235, 10, -4 }, { 25815, 10, -4 }, { 16985, 10, -4 }, { 7735, 10, -4 }, { -16825, 10, -4 }, { 35064, 10, -4 }, { 30648, 10, -4 }, { -17129, 10, -4 }, { -30307, 10, -4 }, { -372, 10, -2 }, { -30612, 10, -4 }, { 12263, 10, -4 }, { 3043, 10, -3 }, { -9814, 10, -4 }, { -5679, 10, -3 }, { -2719, 10, -4 }, { 37855, 10, -4 }, { -357, 10, -2 }, { -35421, 10, -4 }, { 3784, 10, -4 }, { 20111, 10, -4 }, { 9173, 10, -4 }, { 53281, 10, -4 }, { -1682, 10, -4 }, { -57019, 10, -4 }, { -67192, 10, -4 }, { -52356, 10, -4 }, { 24796, 10, -4 }, { -10076, 10, -4 } }, y { { 8525, 10, -4 }, { -4303, 10, -4 }, { -5838, 10, -4 }, { -369, 10, -3 }, { 19823, 10, -4 }, { 11123, 10, -4 }, { 19961, 10, -4 }, { 22545, 10, -4 }, { -984, 10, -4 }, { 5363, 10, -4 }, { 1651, 10, -4 }, { -22787, 10, -4 }, { -13064, 10, -4 }, { 8275, 10, -4 }, { -8073, 10, -4 }, { -20292, 10, -4 }, { -795, 10, -4 }, { 5028, 10, -4 }, { -1129, 10, -4 }, { -4041, 10, -4 }, { -35843, 10, -4 }, { 14428, 10, -4 }, { 14699, 10, -4 }, { -10583, 10, -4 }, { -15645, 10, -4 }, { -27868, 10, -4 }, { 7304, 10, -4 }, { -8814, 10, -4 }, { -39627, 10, -4 }, { -43471, 10, -4 }, { -34669, 10, -4 }, { -13687, 10, -4 }, { -401, 10, -4 }, { -4025, 10, -4 }, { -12388, 10, -4 }, { -20348, 10, -4 }, { 28412, 10, -4 }, { 15494, 10, -4 } }, z { { -5668, 10, -4 }, { 329, 10, -4 }, { -653, 10, -4 }, { -26302, 10, -4 }, { -17456, 10, -4 }, { 30968, 10, -4 }, { -5627, 10, -4 }, { 17694, 10, -4 }, { -1969, 10, -4 }, { -4133, 10, -4 }, { -3297, 10, -4 }, { 6856, 10, -4 }, { 3051, 10, -4 }, { 7812, 10, -4 }, { 507, 10, -4 }, { 5583, 10, -4 }, { -1458, 10, -3 }, { 9311, 10, -4 }, { -1135, 10, -4 }, { -1308, 10, -3 }, { 12298, 10, -4 }, { -8606, 10, -4 }, { 18848, 10, -4 }, { -10749, 10, -4 }, { 432, 10, -3 }, { 8569, 10, -4 }, { 18475, 10, -4 }, { -21555, 10, -4 }, { 6487, 10, -4 }, { 11869, 10, -4 }, { 22733, 10, -4 }, { 2466, 10, -4 }, { -25808, 10, -4 }, { -19519, 10, -4 }, { -7842, 10, -4 }, { -12975, 10, -4 }, { -20985, 10, -4 }, { 38339, 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 "009EC30E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 961986, 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 { 6104, 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 { "10366900 7 17023191474635082718", "10906281 52 16226344650225215061", "11370993 70 18041279962716825643", "11578080 2 17912045483207153049", "11640471 11 18057619671894369856", "12156800 1 17685468237518574234", "12236239 1 18273215287480626916", "12293681 25 16661503800141574155", "12553582 1 17559937905703496543", "12592029 89 17967806154884394634", "12788726 201 17846224332681183579", "13009979 54 17913483546032657786", "13911987 19 17896620546756207380", "13965767 371 17267815086591130176", "14022347 108 17275110560878329845", "14787075 74 18271807981374507643", "15375462 189 18201429286069023871", "16752209 62 17417522493895254773", "16945 1 18042138595293141162", "17138139 8 18054493975254324743", "1813 80 18124042226402190278", "19319366 153 18339631343260362327", "19930381 70 17969506089971328133", "200 152 18409727335623555611", "20600515 1 15547906385079146911", "20645477 70 17967808336369188814", "20691752 17 18054200366614746153", "21330990 113 15816797845951882257", "22112679 90 17774997977317101509", "23419403 2 17049943988155155696", "23557571 272 16415483727304547904", "23559900 14 17967250927081743877", "23598288 3 17771896139335670165", "23728640 28 15304471950446661115", "238 59 17967820435582114522", "4340502 62 18262801894732684371", "465052 167 17774439507937866447", "474 4 18336830909114696692", "57527573 199 13805993397673657809", "7097593 13 17694791722248910578", "77492 1 18273217469382093924", "9981440 41 16478229840861803824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44695, 10, -2 }, { 838, 10, -2 }, { 253, 10, -2 }, { 197, 10, -2 }, { 504, 10, -2 }, { 154, 10, -2 }, { 72, 10, -2 }, { 151, 10, -2 }, { -24, 10, -1 }, { -273, 10, -2 }, { 8, 10, -1 }, { 136, 10, -2 }, { -86, 10, -2 }, { -171, 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 { 977652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2418, 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 "2010.05.05" }, value ivec { 1, 8, 3, 5, 12, 7, 11, 6, 9, 10, 4, 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 { "32", "1 -0.17", "10 0.08", "11 0.09", "12 -0.14", "13 -0.15", "14 0.09", "15 0.08", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.14", "22 0.63", "23 0.63", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.53", "32 0.45", "33 0.45", "37 0.5", "38 0.5", "4 -0.53", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.57", "9 0.08" } }, { 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 { 5, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 7 22 anion", "3 6 8 23 anion", "6 10 14 17 18 19 20 rings", "6 9 11 12 13 15 16 rings" } } }, count { heavy-atom 24, 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 35 } } }