PC-Compounds ::= { { id { id cid 122324 }, 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, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 5, 6, 12, 35, 14, 37, 11, 31, 32, 7, 10, 21, 9, 11, 22, 8, 23, 24, 9, 12, 13, 16, 17, 25, 26, 14, 15, 27, 15, 28, 18, 29, 19, 30, 20, 33, 20, 34, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 10, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 11, bottom 9, below 22, 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 }, conformers { { x { { -7087, 10, -4 }, { 21612, 10, -4 }, { 47797, 10, -4 }, { -3472, 10, -4 }, { -9806, 10, -4 }, { 5657, 10, -4 }, { -325, 10, -4 }, { 13977, 10, -4 }, { 16923, 10, -4 }, { -24295, 10, -4 }, { 7726, 10, -4 }, { 24371, 10, -4 }, { 30345, 10, -4 }, { 37649, 10, -4 }, { 40629, 10, -4 }, { -31091, 10, -4 }, { -30883, 10, -4 }, { -44452, 10, -4 }, { -44244, 10, -4 }, { -51028, 10, -4 }, { -8165, 10, -4 }, { 4878, 10, -4 }, { -1751, 10, -4 }, { -2483, 10, -4 }, { 1689, 10, -3 }, { 8583, 10, -4 }, { 32978, 10, -4 }, { 50932, 10, -4 }, { -26069, 10, -4 }, { -25804, 10, -4 }, { -2256, 10, -4 }, { -12099, 10, -4 }, { -49734, 10, -4 }, { -4936, 10, -3 }, { 30018, 10, -4 }, { -61429, 10, -4 }, { 56286, 10, -4 } }, y { { 13208, 10, -4 }, { -2752, 10, -3 }, { -19438, 10, -4 }, { 40378, 10, -4 }, { 89, 10, -4 }, { 18243, 10, -4 }, { -9726, 10, -4 }, { -5248, 10, -4 }, { 8251, 10, -4 }, { -3374, 10, -4 }, { 3134, 10, -3 }, { -14495, 10, -4 }, { 12053, 10, -4 }, { -10495, 10, -4 }, { 2752, 10, -4 }, { -12002, 10, -4 }, { 206, 10, -3 }, { -15192, 10, -4 }, { -1129, 10, -4 }, { -9755, 10, -4 }, { 179, 10, -4 }, { 20315, 10, -4 }, { -19743, 10, -4 }, { -10229, 10, -4 }, { 36416, 10, -4 }, { 29361, 10, -4 }, { 2228, 10, -3 }, { 6001, 10, -4 }, { -16316, 10, -4 }, { 8707, 10, -4 }, { 48706, 10, -4 }, { 35956, 10, -4 }, { -21914, 10, -4 }, { 3079, 10, -4 }, { -32352, 10, -4 }, { -12245, 10, -4 }, { -1487, 10, -3 } }, z { { 4, 10, -3 }, { 5139, 10, -4 }, { 2404, 10, -4 }, { 1153, 10, -4 }, { -4981, 10, -4 }, { -4323, 10, -4 }, { 195, 10, -3 }, { 397, 10, -4 }, { -2322, 10, -4 }, { -2349, 10, -4 }, { 3266, 10, -4 }, { 2122, 10, -4 }, { -3854, 10, -4 }, { 798, 10, -4 }, { -2248, 10, -4 }, { -10957, 10, -4 }, { 8686, 10, -4 }, { -8533, 10, -4 }, { 11111, 10, -4 }, { 2501, 10, -4 }, { -1585, 10, -3 }, { -15085, 10, -4 }, { -2279, 10, -4 }, { 12703, 10, -4 }, { 11, 10, -3 }, { 14021, 10, -4 }, { -6402, 10, -4 }, { -3433, 10, -4 }, { -19576, 10, -4 }, { 1562, 10, -3 }, { 6898, 10, -4 }, { 4303, 10, -4 }, { -15232, 10, -4 }, { 19718, 10, -4 }, { 5945, 10, -4 }, { 4394, 10, -4 }, { 1112, 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 "0001DDD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 532515, 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 { 40624, 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 { "10967382 1 18337672031051051356", "11471102 20 18334857259439888742", "11578080 2 17844502505651318193", "12107183 9 17693948397305160331", "12236239 1 18202567302421597339", "12553582 1 18411412908286785174", "13009979 54 17917162666509844657", "13134695 92 18337953492905886325", "13140716 1 17977100485366378496", "13533116 47 18266742583673515787", "13544653 18 18333171656553736661", "138480 1 18339079405560792273", "13862211 1 18335416851214778922", "13965767 371 17339597828539046529", "14178342 30 17975963273153793490", "14787075 74 18260552255440386914", "14790565 3 17905051700544621860", "15042514 8 18050851018242286456", "15196674 1 18409167688447250436", "15375462 189 18411419518341479075", "17357779 13 17967799570810313245", "1813 80 18271255953438511351", "18222031 100 18342164579432488543", "18785283 64 17827642765980692085", "200 152 18408038498453183638", "20645477 70 18114457963313918007", "20671657 1 18124879207700063797", "21041028 32 18409733919771776437", "21250096 35 18410571786291777911", "21267235 1 18410301293557460358", "21478907 32 18265612083138897644", "21641784 216 17968676938250862916", "221490 88 18119250816235965859", "2255824 54 18195811992578866453", "22950370 63 18412269423634303422", "23402539 116 18342172237311633038", "23558518 356 17901395493721532026", "23559900 14 18266732662172156411", "23598291 2 17915453011775362037", "2871803 45 18186516583907253286", "3091708 16 9066556952760890656", "314194 84 18409451418424658099", "345986 75 18263351512880701450", "352729 6 17692807086649483652", "46194498 28 17386563708247917535", "474 4 17979913040621779785", "5104073 3 18410573967982262281", "602551 16 15984815003966306423", "6443956 14 18408884061586786965", "7164475 11 18337113341911163108", "7364860 26 18196368336740698045", "7471813 234 18059283370758587373", "83771 10 18409446972890341919", "84936 182 17626387088381006073", "9981440 41 17116622797333586761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 923, 10, -2 }, { 304, 10, -2 }, { 87, 10, -2 }, { 518, 10, -2 }, { 291, 10, -2 }, { 1, 10, -2 }, { -558, 10, -2 }, { -47, 10, -2 }, { -208, 10, -2 }, { -25, 10, -2 }, { 72, 10, -2 }, { -11, 10, -2 }, { -87, 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 { 847046, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2109, 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 "2010.05.05" }, value ivec { 1, 8, 7, 2, 4, 6, 3, 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 { "31", "1 -0.56", "10 -0.14", "11 0.27", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.36", "32 0.36", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.45", "4 -0.99", "5 0.42", "6 0.42", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 28, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 1 5 6 7 8 9 rings", "6 10 16 17 18 19 20 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }