PC-Compounds ::= { { id { id cid 8673282 }, 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 }, element { cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 18 }, aid2 { 13, 8, 17, 10, 17, 7, 10, 21, 13, 18, 11, 13, 10, 19, 20, 12, 14, 22, 23, 16, 24, 15, 25, 26, 27, 28, 17, 29, 18, 30, 31 }, order { single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 9, lbottom 25, right 15, rtop 29, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { 40361, 10, -4 }, { -18952, 10, -4 }, { 3235, 10, -4 }, { -31595, 10, -4 }, { 16953, 10, -4 }, { 53788, 10, -4 }, { 30019, 10, -4 }, { -6916, 10, -4 }, { -66305, 10, -4 }, { 493, 10, -3 }, { 31592, 10, -4 }, { -54356, 10, -4 }, { 41157, 10, -4 }, { -71205, 10, -4 }, { -41734, 10, -4 }, { 44432, 10, -4 }, { -30504, 10, -4 }, { 551, 10, -2 }, { -6229, 10, -4 }, { -6811, 10, -4 }, { 16515, 10, -4 }, { -63868, 10, -4 }, { -74297, 10, -4 }, { 23562, 10, -4 }, { -56442, 10, -4 }, { -7399, 10, -3 }, { -80022, 10, -4 }, { -63515, 10, -4 }, { -39513, 10, -4 }, { 46054, 10, -4 }, { 65316, 10, -4 } }, y { { 25083, 10, -4 }, { 166, 10, -4 }, { -13674, 10, -4 }, { 19483, 10, -4 }, { 5349, 10, -4 }, { 3105, 10, -4 }, { -85, 10, -4 }, { 7863, 10, -4 }, { -6748, 10, -4 }, { -1549, 10, -4 }, { -13772, 10, -4 }, { 2271, 10, -4 }, { 7923, 10, -4 }, { -11119, 10, -4 }, { -2218, 10, -4 }, { -19106, 10, -4 }, { 7348, 10, -4 }, { -1032, 10, -3 }, { 14683, 10, -4 }, { 13473, 10, -4 }, { 15494, 10, -4 }, { -15612, 10, -4 }, { -1481, 10, -4 }, { -20944, 10, -4 }, { 12906, 10, -4 }, { -2489, 10, -4 }, { -17528, 10, -4 }, { -16785, 10, -4 }, { -1281, 10, -3 }, { -29802, 10, -4 }, { -13975, 10, -4 } }, z { { -2351, 10, -4 }, { 1419, 10, -4 }, { 1626, 10, -4 }, { 522, 10, -4 }, { -147, 10, -4 }, { -1264, 10, -4 }, { -219, 10, -4 }, { 511, 10, -4 }, { 3495, 10, -4 }, { 765, 10, -4 }, { 699, 10, -4 }, { 2427, 10, -4 }, { -117, 10, -3 }, { -10222, 10, -4 }, { 2326, 10, -4 }, { 635, 10, -4 }, { 1306, 10, -4 }, { -355, 10, -4 }, { 9058, 10, -4 }, { -89, 10, -2 }, { -84, 10, -3 }, { 9474, 10, -4 }, { 8832, 10, -4 }, { 1489, 10, -4 }, { 1576, 10, -4 }, { -16366, 10, -4 }, { -9211, 10, -4 }, { -15583, 10, -4 }, { 3068, 10, -4 }, { 1339, 10, -4 }, { -447, 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 "0084580200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 368648, 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 { 30446, 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 { "10595046 47 18412827975557063841", "10912923 1 18059583477160678825", "11287383 113 18408044017633598889", "11524674 6 15913607290200050327", "11724838 91 18343578573234853566", "12107183 9 17546448877562001592", "12166972 35 18408045112777192277", "12236239 1 18201721747661664081", "12616971 3 17846208960328761757", "12916748 109 15339124528274141427", "13073987 5 18342737365045484848", "13167823 11 18411980239075199746", "13533116 47 18410857663657478792", "13862211 1 18410009905627230650", "1420 363 18187653500742580139", "14251732 16 18342176700061994609", "14251764 18 18407760331265708450", "14461889 52 18263923417967645946", "15716309 27 18273216405121721939", "17492 89 18055356842710403566", "17834072 33 18411982468147116311", "17844677 252 18409737226891449517", "18222031 100 16805608061735862068", "19489759 90 15864069858714382869", "20157964 124 18408605894146019288", "20621476 66 7925638821711971687", "20645477 70 18338801109418757590", "21150785 3 17895205406566163526", "21267235 1 18341057337222054926", "21315763 129 18337108960501318972", "23035841 295 18060137652802031479", "23081809 10 18131073744942613793", "23402539 116 18410009915008241693", "23522609 53 17915205557652139969", "23557571 272 16950563234040954775", "23559900 14 18188207723581133281", "29717793 49 18411138013442324941", "335352 9 18408610271545830398", "3545911 37 18410294722652623128", "4073 2 17968384549350601058", "4214541 1 18337392638732922913", "42788 4 18410013230348382777", "4325135 7 18343019999784554783", "465052 167 18202567263328990150", "474229 33 18412546518177083583", "5104073 3 18339080384818189208", "54446538 1 18410575076147361176", "7495541 125 17704067425768389819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34473, 10, -2 }, { 1787, 10, -2 }, { 187, 10, -2 }, { 68, 10, -2 }, { 2192, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { -436, 10, -2 }, { 179, 10, -2 }, { -227, 10, -2 }, { 1, 10, -1 }, { 5, 10, -1 }, { -6, 10, -2 }, { -64, 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 { 693144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2015, 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 "2012.02.08" }, value ivec { 1, 124, 167, 41, 52, 132, 164, 131, 154, 68, 106, 128, 55, 110, 121, 35, 78, 156, 168, 120, 48, 63, 84, 50, 115, 53, 61, 24, 64, 34, 86, 127, 162, 134, 43, 58, 37, 44, 147, 92, 40, 111, 83, 126, 96, 79, 114, 74, 62, 20, 149, 72, 39, 81, 38, 57, 7, 161, 76, 155, 135, 163, 123, 73, 151, 133, 67, 47, 54, 10, 139, 116, 82, 91, 23, 107, 136, 26, 118, 28, 12, 104, 143, 152, 130, 70, 11, 18, 69, 93, 59, 94, 49, 66, 15, 125, 97, 89, 88, 165, 144, 8, 87, 14, 27, 109, 75, 146, 51, 159, 17, 119, 148, 103, 140, 100, 145, 141, 122, 42, 29, 117, 99, 80, 32, 60, 45, 6, 113, 158, 95, 22, 25, 112, 137, 21, 153, 150, 3, 36, 33, 98, 129, 46, 166, 71, 108, 65, 16, 85, 9, 138, 90, 56, 142, 101, 30, 13, 77, 105, 19, 160, 2, 157, 31, 102, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 0.57", "11 -0.15", "12 -0.29", "13 0.49", "15 -0.14", "16 -0.15", "17 0.71", "18 0.16", "2 -0.43", "21 0.37", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.55", "6 -0.62", "7 0.12", "8 0.34", "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 { 7, 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 { "6", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 6 7 11 13 16 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }