PC-Compounds ::= { { id { id cid 41211 }, 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 { p, o, o, o, o, o, o, o, n, n, n, n, n, 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, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 23 }, aid2 { 3, 6, 7, 8, 16, 17, 14, 15, 30, 18, 32, 34, 35, 16, 19, 20, 20, 21, 19, 23, 22, 23, 22, 36, 37, 15, 17, 24, 16, 25, 26, 18, 27, 28, 29, 21, 31, 22, 33 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 14, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 9, bottom 15, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 14, bottom 18, below 27, parity clockwise, 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 }, conformers { { x { { 36236, 10, -4 }, { 7061, 10, -4 }, { 34318, 10, -4 }, { 16208, 10, -4 }, { 2518, 10, -3 }, { 52212, 10, -4 }, { 33468, 10, -4 }, { 27862, 10, -4 }, { -11358, 10, -4 }, { -24773, 10, -4 }, { -26073, 10, -4 }, { -477, 10, -2 }, { -52942, 10, -4 }, { 21468, 10, -4 }, { 109, 10, -2 }, { 601, 10, -4 }, { 2095, 10, -3 }, { 26233, 10, -4 }, { -23081, 10, -4 }, { -12881, 10, -4 }, { -31252, 10, -4 }, { -43994, 10, -4 }, { -38643, 10, -4 }, { 18442, 10, -4 }, { 6734, 10, -4 }, { -2843, 10, -4 }, { 26356, 10, -4 }, { 20404, 10, -4 }, { 36733, 10, -4 }, { 8912, 10, -4 }, { -5047, 10, -4 }, { 15811, 10, -4 }, { -41945, 10, -4 }, { 55806, 10, -4 }, { 3309, 10, -3 }, { -50201, 10, -4 }, { -62146, 10, -4 } }, y { { 18087, 10, -4 }, { -19091, 10, -4 }, { 2882, 10, -4 }, { 9558, 10, -4 }, { -40095, 10, -4 }, { 20451, 10, -4 }, { 16884, 10, -4 }, { 28294, 10, -4 }, { -5592, 10, -4 }, { -8875, 10, -4 }, { 7689, 10, -4 }, { 11305, 10, -4 }, { 2544, 10, -4 }, { -2883, 10, -4 }, { 4574, 10, -4 }, { -6325, 10, -4 }, { -16749, 10, -4 }, { -27651, 10, -4 }, { 8, 10, -2 }, { -11252, 10, -4 }, { -1352, 10, -4 }, { 4213, 10, -4 }, { 12582, 10, -4 }, { -3405, 10, -4 }, { 13076, 10, -4 }, { -6017, 10, -4 }, { -17084, 10, -4 }, { -28336, 10, -4 }, { -25958, 10, -4 }, { 1386, 10, -3 }, { -16935, 10, -4 }, { -41444, 10, -4 }, { 18322, 10, -4 }, { 29337, 10, -4 }, { 25074, 10, -4 }, { -2745, 10, -4 }, { 6684, 10, -4 } }, z { { 5281, 10, -4 }, { -7856, 10, -4 }, { 219, 10, -4 }, { -19033, 10, -4 }, { -2553, 10, -4 }, { 4458, 10, -4 }, { 21169, 10, -4 }, { -1855, 10, -4 }, { -1379, 10, -4 }, { 16145, 10, -4 }, { -15428, 10, -4 }, { -4715, 10, -4 }, { 16928, 10, -4 }, { 1165, 10, -4 }, { -6765, 10, -4 }, { -9788, 10, -4 }, { -5011, 10, -4 }, { 414, 10, -3 }, { -4313, 10, -4 }, { 11013, 10, -4 }, { 6672, 10, -4 }, { 6218, 10, -4 }, { -14711, 10, -4 }, { 11698, 10, -4 }, { -1272, 10, -4 }, { -2019, 10, -3 }, { -14559, 10, -4 }, { 13382, 10, -4 }, { 6696, 10, -4 }, { -23813, 10, -4 }, { 1584, 10, -3 }, { -4789, 10, -4 }, { -23304, 10, -4 }, { 6539, 10, -4 }, { 26553, 10, -4 }, { 25098, 10, -4 }, { 16362, 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 "0000A0FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2158, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86921, 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 { "1100329 8 15018554620558026487", "11640471 11 17775277300578253836", "12403259 415 18114467752019048437", "12507560 40 18186238411585956239", "12633257 1 17241043322346692897", "12670546 177 12966854584572747904", "12788726 201 16822772237431823674", "12892183 10 16733252521611645192", "13134695 92 18195805163675792142", "13533116 47 18338526227227194683", "13583140 156 18342735256369568471", "13631057 29 17842544417429260447", "13675066 3 18040720238584257431", "14178342 30 17896324790512258946", "14251764 38 18196928873186821529", "15295992 7 18119539730401832497", "17804303 29 17241906289246792791", "1813 80 17342951343431040990", "19049666 15 18042403530334847399", "19784866 170 18260547853146706292", "204376 136 18341048635507433060", "20832881 197 17828203190514371155", "21033648 29 18260259720701823725", "21065199 12 18187650180658903121", "21065201 7 16878513311041710495", "21120745 212 16677828636295485044", "21524375 3 18057604480821715150", "21731228 192 18191301783418658106", "23175994 123 18050008796524966967", "23419403 2 17827614995122583390", "23557571 272 17676780807379567091", "23559900 14 17750242412914784239", "268830 7 18201164235268689369", "283562 15 17695047195873841526", "2838139 119 15983684753795916744", "4280585 95 12099406877552048948", "474 4 18271242828113809168", "495365 180 18339632365419802378", "5104073 3 18188216395056612465", "633830 44 17916871334678537732", "7615 1 17417528004169334795", "9709674 26 17822307777086666115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41119, 10, -2 }, { 964, 10, -2 }, { 287, 10, -2 }, { 153, 10, -2 }, { 518, 10, -2 }, { 181, 10, -2 }, { 19, 10, -2 }, { -512, 10, -2 }, { 268, 10, -2 }, { -493, 10, -2 }, { 0, 10, 0 }, { 76, 10, -2 }, { -41, 10, -2 }, { 148, 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 { 872349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2319, 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, 11, 5, 6, 10, 7, 4, 3, 8, 9, 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 { "31", "1 1.51", "10 -0.57", "11 -0.57", "12 -0.62", "13 -0.9", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.47", "3 -0.55", "30 0.4", "31 0.15", "32 0.4", "33 0.15", "34 0.5", "35 0.5", "36 0.4", "37 0.4", "4 -0.68", "5 -0.68", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.05" } }, { 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 { "17", "1 13 cation", "1 13 donor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 11 12 23 cation", "3 9 10 20 cation", "3 9 11 19 cation", "4 1 6 7 8 anion", "5 2 14 15 16 17 rings", "5 9 10 19 20 21 rings", "6 11 12 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }