PC-Compounds ::= { { id { id cid 5464304 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 9, 19, 14, 24, 22, 26, 24, 10, 17, 20, 28, 30, 8, 9, 11, 12, 10, 13, 31, 14, 32, 15, 33, 17, 34, 35, 18, 19, 16, 36, 37, 16, 38, 18, 39, 40, 41, 42, 43, 44, 21, 22, 45, 46, 47, 23, 48, 23, 49, 25, 27, 28, 50, 51, 52, 29, 53, 54, 30, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 14, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 9, below 38, parity counterclockwise, type tetrahedral } }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -6497, 10, -4 }, { 13696, 10, -4 }, { 4442, 10, -4 }, { 29713, 10, -4 }, { -41292, 10, -4 }, { 48641, 10, -4 }, { -1956, 10, -3 }, { -1961, 10, -3 }, { -9911, 10, -4 }, { -27122, 10, -4 }, { -34217, 10, -4 }, { -13935, 10, -4 }, { -569, 10, -3 }, { 3051, 10, -4 }, { -20314, 10, -4 }, { 986, 10, -4 }, { -43351, 10, -4 }, { -146, 10, -2 }, { -7392, 10, -4 }, { -50223, 10, -4 }, { -9001, 10, -4 }, { -1948, 10, -4 }, { -29, 10, -2 }, { 25536, 10, -4 }, { 33052, 10, -4 }, { 9742, 10, -4 }, { 31497, 10, -4 }, { 41509, 10, -4 }, { 38668, 10, -4 }, { 4703, 10, -3 }, { -25412, 10, -4 }, { -15187, 10, -4 }, { -2691, 10, -3 }, { -3801, 10, -3 }, { -34977, 10, -4 }, { -6599, 10, -4 }, { 66, 10, -3 }, { 6374, 10, -4 }, { -11963, 10, -4 }, { -2716, 10, -3 }, { 10236, 10, -4 }, { -545, 10, -3 }, { -41886, 10, -4 }, { -53745, 10, -4 }, { -48837, 10, -4 }, { -48823, 10, -4 }, { -60669, 10, -4 }, { -9159, 10, -4 }, { 1196, 10, -4 }, { 17643, 10, -4 }, { 1822, 10, -4 }, { 14324, 10, -4 }, { 25042, 10, -4 }, { 42982, 10, -4 }, { 37766, 10, -4 }, { 5285, 10, -3 } }, y { { 10129, 10, -4 }, { -5473, 10, -4 }, { 35475, 10, -4 }, { -20388, 10, -4 }, { -12306, 10, -4 }, { -13429, 10, -4 }, { -5089, 10, -4 }, { -17933, 10, -4 }, { -4091, 10, -4 }, { -14748, 10, -4 }, { -1788, 10, -4 }, { 6262, 10, -4 }, { -24033, 10, -4 }, { -12546, 10, -4 }, { -3217, 10, -4 }, { -25854, 10, -4 }, { -1093, 10, -4 }, { 7929, 10, -4 }, { 15025, 10, -4 }, { -11456, 10, -4 }, { 19616, 10, -4 }, { 2669, 10, -3 }, { 28997, 10, -4 }, { -12081, 10, -4 }, { -7845, 10, -4 }, { 47299, 10, -4 }, { 4892, 10, -4 }, { -16643, 10, -4 }, { 8572, 10, -4 }, { -872, 10, -4 }, { -25556, 10, -4 }, { -7251, 10, -4 }, { -23801, 10, -4 }, { -9574, 10, -4 }, { 7692, 10, -4 }, { -33794, 10, -4 }, { -17855, 10, -4 }, { -14511, 10, -4 }, { -7641, 10, -4 }, { 917, 10, -4 }, { -31496, 10, -4 }, { -32238, 10, -4 }, { 8493, 10, -4 }, { -1119, 10, -4 }, { -2272, 10, -4 }, { -20025, 10, -4 }, { -11773, 10, -4 }, { 21522, 10, -4 }, { 37832, 10, -4 }, { 44897, 10, -4 }, { 53415, 10, -4 }, { 53238, 10, -4 }, { 12224, 10, -4 }, { -26788, 10, -4 }, { 18531, 10, -4 }, { 1504, 10, -4 } }, z { { -2203, 10, -3 }, { -12979, 10, -4 }, { -12422, 10, -4 }, { -20113, 10, -4 }, { 9451, 10, -4 }, { 17124, 10, -4 }, { -8481, 10, -4 }, { -171, 10, -4 }, { -20449, 10, -4 }, { 13115, 10, -4 }, { -12176, 10, -4 }, { -734, 10, -4 }, { 1599, 10, -4 }, { -19366, 10, -4 }, { 21302, 10, -4 }, { -12088, 10, -4 }, { 214, 10, -4 }, { 12951, 10, -4 }, { -9177, 10, -4 }, { 20954, 10, -4 }, { 18104, 10, -4 }, { -4325, 10, -4 }, { 948, 10, -3 }, { -12196, 10, -4 }, { -112, 10, -4 }, { -638, 10, -3 }, { 4803, 10, -4 }, { 6098, 10, -4 }, { 16134, 10, -4 }, { 21868, 10, -4 }, { -5612, 10, -4 }, { -29544, 10, -4 }, { 1933, 10, -3 }, { -18933, 10, -4 }, { -17658, 10, -4 }, { 6512, 10, -4 }, { 804, 10, -3 }, { -2965, 10, -3 }, { 26897, 10, -4 }, { 28774, 10, -4 }, { -10624, 10, -4 }, { -18284, 10, -4 }, { 5344, 10, -4 }, { -3304, 10, -4 }, { 26746, 10, -4 }, { 27634, 10, -4 }, { 17655, 10, -4 }, { 28801, 10, -4 }, { 14287, 10, -4 }, { 813, 10, -4 }, { -193, 10, -3 }, { -14353, 10, -4 }, { 9, 10, -3 }, { 255, 10, -3 }, { 2032, 10, -3 }, { 30711, 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 "005360F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1199539, 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 { 57851, 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 { "10930396 42 17906971284652721416", "12403814 3 17631999888791734323", "12422481 6 17915203268433986745", "12553582 1 18340487863192426492", "12633257 1 18131625716759439610", "12788726 201 18115316574642569140", "12895837 130 13109806511206564226", "133893 2 17904461249666502565", "13782708 43 17896902026650546587", "14142880 1 18058438816446628225", "14840074 17 18197208364336852544", "14856354 85 18408317805679867178", "15297060 5 17343518979451906920", "15475509 35 17098079375101918667", "15840311 113 17131007369363478987", "16945 1 18269009703408452719", "17909252 39 14421837316718030201", "1813 80 18409457998250901361", "18393751 57 18060127774224809090", "18981168 100 17200223734391273702", "20600515 1 18410015437724150561", "21304253 335 17416989261184422065", "21304303 282 17319830782493275765", "21421861 104 18050598362675376625", "21756936 100 14692273063821552386", "23227448 37 13973382725595273562", "23419403 2 17409044391472058007", "23559900 14 18128282097118979015", "3187 122 18338796715197728472", "3493558 16 16770997488978278009", "35225 105 17463713995090214560", "392239 28 18272650147131470707", "394222 165 17766023939832095473", "469060 322 18127102317147971246", "484985 159 16882419785761392250", "6287921 2 17203059508096900742", "70251023 43 17700409183464852551", "9981440 41 17694747785065716470" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58395, 10, -2 }, { 777, 10, -2 }, { 369, 10, -2 }, { 238, 10, -2 }, { 342, 10, -2 }, { 454, 10, -2 }, { 19, 10, -2 }, { -431, 10, -2 }, { 558, 10, -2 }, { 128, 10, -2 }, { -116, 10, -2 }, { 9, 10, -2 }, { -26, 10, -2 }, { 55, 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 { 1312053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3036, 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, 17, 4, 28, 27, 5, 12, 26, 25, 29, 20, 11, 2, 24, 15, 8, 16, 22, 18, 9, 7, 10, 3, 13, 6, 19, 21, 14, 23 } } } } }, 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 -0.36", "10 0.27", "12 -0.14", "14 0.28", "15 0.14", "17 0.27", "18 -0.14", "19 0.08", "2 -0.43", "20 0.27", "21 -0.15", "22 0.08", "23 -0.15", "24 0.63", "25 0.09", "26 0.28", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.36", "30 0.16", "4 -0.57", "48 0.15", "49 0.15", "5 -0.81", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 0.14", "9 0.28" } }, { 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 { 56, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "5 1 7 9 12 19 rings", "6 12 18 19 21 22 23 rings", "6 5 7 8 10 11 17 rings", "6 6 25 27 28 29 30 rings", "6 7 8 10 12 15 18 rings", "6 7 8 9 13 14 16 rings" } } }, count { heavy-atom 30, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }