PC-Compounds ::= { { id { id cid 28718 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 18, 29, 18, 6, 8, 19, 8, 17, 7, 9, 10, 12, 11, 13, 20, 14, 15, 18, 21, 22, 23, 14, 24, 25, 16, 26, 17, 27, 28 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -50241, 10, -4 }, { 36272, 10, -4 }, { 15639, 10, -4 }, { 655, 10, -4 }, { 12474, 10, -4 }, { -12565, 10, -4 }, { -23484, 10, -4 }, { 12825, 10, -4 }, { -14622, 10, -4 }, { -36458, 10, -4 }, { 24589, 10, -4 }, { -21145, 10, -4 }, { -27593, 10, -4 }, { -38511, 10, -4 }, { 36575, 10, -4 }, { 36524, 10, -4 }, { 2432, 10, -3 }, { 24746, 10, -4 }, { 1448, 10, -4 }, { -63, 10, -2 }, { -18827, 10, -4 }, { -29606, 10, -4 }, { -12866, 10, -4 }, { -29195, 10, -4 }, { -48556, 10, -4 }, { 4609, 10, -3 }, { 45741, 10, -4 }, { 23736, 10, -4 }, { 36291, 10, -4 } }, y { { -97, 10, -2 }, { -23156, 10, -4 }, { -22554, 10, -4 }, { -3223, 10, -4 }, { 16763, 10, -4 }, { 884, 10, -4 }, { -5857, 10, -4 }, { 3787, 10, -4 }, { 11839, 10, -4 }, { -1643, 10, -4 }, { -2878, 10, -4 }, { -17605, 10, -4 }, { 16053, 10, -4 }, { 9312, 10, -4 }, { 4121, 10, -4 }, { 17434, 10, -4 }, { 23242, 10, -4 }, { -16818, 10, -4 }, { -1289, 10, -3 }, { 17177, 10, -4 }, { -26486, 10, -4 }, { -19995, 10, -4 }, { -15697, 10, -4 }, { 24562, 10, -4 }, { 1272, 10, -3 }, { -476, 10, -4 }, { 23098, 10, -4 }, { 33602, 10, -4 }, { -32535, 10, -4 } }, z { { -7952, 10, -4 }, { 1529, 10, -4 }, { 11049, 10, -4 }, { -1637, 10, -4 }, { -641, 10, -3 }, { 1176, 10, -4 }, { -4296, 10, -4 }, { -2464, 10, -4 }, { 9564, 10, -4 }, { -1379, 10, -4 }, { 795, 10, -4 }, { -13288, 10, -4 }, { 1248, 10, -3 }, { 701, 10, -3 }, { -35, 10, -4 }, { -405, 10, -3 }, { -7099, 10, -4 }, { 5008, 10, -4 }, { -4627, 10, -4 }, { 14075, 10, -4 }, { -7317, 10, -4 }, { -19777, 10, -4 }, { -20212, 10, -4 }, { 19037, 10, -4 }, { 9388, 10, -4 }, { 2496, 10, -4 }, { -4741, 10, -4 }, { -10269, 10, -4 }, { 4402, 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 "0000702E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 699026, 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 { 40652, 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 18201997699579340447", "10616163 171 18200315536408806479", "10980938 120 18334579031775114268", "11471102 20 18259983790617244780", "11578080 2 18054474029157261105", "12107183 9 17908146473467160801", "12236239 1 18343301478634258804", "12553582 1 18045777880398356434", "12670546 56 18273492377396162773", "12788726 201 17918281965431754881", "13009979 54 18058453097434355834", "13167823 11 18412826872082641583", "13533116 47 18410854369834534531", "13538477 17 18201995568658474303", "13583140 156 17824838745706198345", "14144814 61 18412829057893830745", "14251717 144 18333166176439321370", "15279307 12 18340488957976479310", "15375358 24 16515681169402480477", "15375462 189 18272093841882092777", "15442244 35 18267307534395777960", "15536298 74 18341896268851988106", "15669948 3 17917990615908557719", "16752209 62 17846775205112721607", "17492 89 18341898463512497279", "1813 80 18120944906362629990", "18186145 218 18187365411226076555", "19422 9 18341895169155899971", "200 152 18412259575601139861", "20279233 1 16515402980017638217", "20559304 39 18343300370759601736", "20645477 70 18187075152851530039", "20715895 44 17909266889255426945", "21267235 1 18341341049375755351", "22445834 79 18410857650561554248", "2255824 54 18334863805418538070", "22854114 111 18335707151874158784", "23048698 100 18408603656304371851", "23402539 116 17775282790237762605", "23463225 33 18341334400908578477", "23557571 272 16702029694191434961", "23559900 14 17345768377608513140", "23598291 2 18339929207725934789", "312423 11 18342187647854582167", "33824 294 18187643639334027650", "4340502 62 17894633699475261859", "474 4 18188775088307416436", "5104073 3 18342741797514921467", "57096353 35 18342459300230648213", "603831 33 18272364334469145981", "633830 44 18265627635553489964", "6992083 37 18053390902665487376", "7097593 13 18268990873618023770", "7364860 26 18411420601063478286", "7615 1 18343300340700196369", "77492 1 18343303660588408425", "8272917 22 18334580130906745719", "84936 182 18198907092363415016", "90525 40 18130792243784668895", "9709674 26 18408047316242822467", "9981440 41 17404010917766975456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3506, 10, -1 }, { 856, 10, -2 }, { 239, 10, -2 }, { 106, 10, -2 }, { 348, 10, -2 }, { 42, 10, -2 }, { 4, 10, -2 }, { 38, 10, -2 }, { -82, 10, -2 }, { -172, 10, -2 }, { 14, 10, -2 }, { 43, 10, -2 }, { 2, 10, -2 }, { -202, 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 { 746571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1951, 10, -1 } } } } }, 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 { 1, 7, 16, 12, 15, 10, 2, 8, 4, 14, 9, 13, 11, 3, 5, 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 { "26", "1 -0.18", "10 0.18", "11 0.09", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.63", "19 0.4", "2 -0.65", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.57", "4 -0.6", "5 -0.62", "6 0.1", "7 -0.14", "8 0.41", "9 -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 { 3, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "3 2 3 18 anion", "6 5 8 11 15 16 17 rings", "6 6 7 9 10 13 14 rings" } } }, count { heavy-atom 18, 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 } } }