PC-Compounds ::= { { id { id cid 46948099 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 20, 16, 21, 5, 7, 9, 9, 10, 15, 15, 19, 28, 8, 10, 11, 12, 13, 22, 14, 23, 17, 24, 18, 25, 16, 18, 17, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, 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 { { 29662, 10, -4 }, { 45839, 10, -4 }, { -18376, 10, -4 }, { -26887, 10, -4 }, { -17608, 10, -4 }, { -2952, 10, -3 }, { -7701, 10, -4 }, { 61, 10, -2 }, { -29797, 10, -4 }, { -13195, 10, -4 }, { 11326, 10, -4 }, { 14221, 10, -4 }, { -42139, 10, -4 }, { 24669, 10, -4 }, { -29166, 10, -4 }, { 32789, 10, -4 }, { 27565, 10, -4 }, { -42267, 10, -4 }, { -17629, 10, -4 }, { 28666, 10, -4 }, { 53448, 10, -4 }, { -8032, 10, -4 }, { 5118, 10, -4 }, { 10305, 10, -4 }, { -51388, 10, -4 }, { 33271, 10, -4 }, { -5149, 10, -3 }, { -38421, 10, -4 }, { -11771, 10, -4 }, { -20196, 10, -4 }, { -11386, 10, -4 }, { 18177, 10, -4 }, { 34162, 10, -4 }, { 33082, 10, -4 }, { 49522, 10, -4 }, { 54346, 10, -4 }, { 63573, 10, -4 } }, y { { -13375, 10, -4 }, { -1442, 10, -4 }, { 5514, 10, -4 }, { 2557, 10, -3 }, { -7732, 10, -4 }, { -27305, 10, -4 }, { 13963, 10, -4 }, { 9964, 10, -4 }, { 13008, 10, -4 }, { 26225, 10, -4 }, { 117, 10, -4 }, { 15949, 10, -4 }, { 6282, 10, -4 }, { -3747, 10, -4 }, { -1387, 10, -3 }, { 2237, 10, -4 }, { 12085, 10, -4 }, { -6771, 10, -4 }, { -34955, 10, -4 }, { -26883, 10, -4 }, { 5166, 10, -4 }, { 35526, 10, -4 }, { -458, 10, -3 }, { 23625, 10, -4 }, { 11738, 10, -4 }, { 17158, 10, -4 }, { -12367, 10, -4 }, { -32136, 10, -4 }, { -31122, 10, -4 }, { -45363, 10, -4 }, { -34907, 10, -4 }, { -29713, 10, -4 }, { -28261, 10, -4 }, { -33351, 10, -4 }, { 3099, 10, -4 }, { 15898, 10, -4 }, { 101, 10, -3 } }, z { { 16006, 10, -4 }, { -3189, 10, -4 }, { 358, 10, -4 }, { 5052, 10, -4 }, { -2602, 10, -4 }, { -66, 10, -2 }, { 1918, 10, -4 }, { 627, 10, -4 }, { 2351, 10, -4 }, { 4795, 10, -4 }, { 9012, 10, -4 }, { -9007, 10, -4 }, { 122, 10, -3 }, { 776, 10, -3 }, { -3631, 10, -4 }, { -1874, 10, -4 }, { -10258, 10, -4 }, { -1673, 10, -4 }, { -8524, 10, -4 }, { 1154, 10, -3 }, { -13283, 10, -4 }, { 6712, 10, -4 }, { 16614, 10, -4 }, { -15642, 10, -4 }, { 2702, 10, -4 }, { -1796, 10, -3 }, { -2645, 10, -4 }, { -7429, 10, -4 }, { -16941, 10, -4 }, { -1073, 10, -3 }, { 47, 10, -3 }, { 10192, 10, -4 }, { 2175, 10, -4 }, { 19171, 10, -4 }, { -23298, 10, -4 }, { -11285, 10, -4 }, { -12922, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5F0300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 730503, 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 { 40735, 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 { "10366900 7 17489299767959659853", "10616163 171 18411702109915202375", "10759866 29 18334014965082866182", "114674 6 16606872761325157851", "11578080 2 17971158569748342741", "12236239 1 18187651288280839884", "12553582 1 18340479092774333835", "12788726 201 18343304730336121241", "13257819 101 14201683121802060390", "13911987 19 15647634323312439934", "14081887 123 18199163235268858752", "14289585 56 17385727950831126350", "14576447 43 18261110794256783848", "14787075 74 17979911937031508144", "15375462 189 18335706091354730137", "15415430 112 18411419548290264031", "15537594 2 18335146409686967187", "16752209 62 18340753872223850229", "17804303 29 18202001049353462937", "19422 9 18189616046887457592", "200 152 18187088364091980080", "20291156 8 18338232799060943975", "20681677 155 18412831291123882969", "21033648 29 15841261537462022040", "21054139 6 18260830440746676366", "21267235 1 18338528529181660167", "21634736 98 18263362666926735596", "2255824 54 18041285473450283156", "23557571 272 17918002663339867104", "23559900 14 18201718496213769648", "23598291 2 18042684996800796792", "238078 22 18341618173598009369", "474 4 17604161427514792180", "532947 4 16682588894425633197", "602551 16 18202282507044555898", "603831 33 18260265252624644544", "90525 40 18338517435207340049", "9709674 26 18130517361429588678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40051, 10, -2 }, { 89, 10, -1 }, { 32, 10, -1 }, { 111, 10, -2 }, { 437, 10, -2 }, { 216, 10, -2 }, { -7, 10, -2 }, { 107, 10, -2 }, { 169, 10, -2 }, { -219, 10, -2 }, { 6, 10, -2 }, { 106, 10, -2 }, { 32, 10, -2 }, { -208, 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 { 871882, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 22, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 10, 19, 24, 12, 16, 31, 22, 26, 17, 25, 27, 11, 28, 3, 32, 23, 30, 2, 13, 9, 15, 8, 20, 7, 29, 6, 5, 4, 14, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.11", "14 0.08", "15 0.49", "16 0.08", "17 -0.15", "18 -0.14", "19 0.37", "2 -0.36", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "3 0.51", "4 -0.57", "5 -0.65", "6 -0.82", "7 -0.2", "8 0.05", "9 0.14" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 6 donor", "3 3 4 9 cation", "3 5 6 15 cation", "5 3 4 7 9 10 rings", "6 3 5 9 13 15 18 rings", "6 8 11 12 14 16 17 rings" } } }, count { heavy-atom 21, 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 2 } } }