PC-Compounds ::= { { id { id cid 3568222 }, 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 }, element { o, n, 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, c, 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, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 9, 4, 6, 12, 7, 9, 31, 8, 6, 8, 9, 13, 10, 14, 30, 11, 15, 16, 17, 18, 19, 20, 32, 33, 34, 35, 36, 37, 21, 38, 22, 39, 23, 40, 24, 41, 25, 42, 26, 43, 27, 44, 27, 45, 28, 46, 28, 47, 29, 48, 29, 49, 50, 51, 52 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 10, bottom 14, below 30, parity any, 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 }, conformers { { x { { 3451, 10, -4 }, { -28079, 10, -4 }, { 16656, 10, -4 }, { -21951, 10, -4 }, { -7604, 10, -4 }, { -19925, 10, -4 }, { 294, 10, -2 }, { -9413, 10, -4 }, { 4174, 10, -4 }, { 39627, 10, -4 }, { 443, 10, -4 }, { -41592, 10, -4 }, { -24518, 10, -4 }, { 34158, 10, -4 }, { 40171, 10, -4 }, { 4821, 10, -3 }, { 225, 10, -3 }, { 8211, 10, -4 }, { -46437, 10, -4 }, { -5002, 10, -3 }, { 49596, 10, -4 }, { 57634, 10, -4 }, { 11824, 10, -4 }, { 17786, 10, -4 }, { -59948, 10, -4 }, { -6353, 10, -3 }, { 58327, 10, -4 }, { 19592, 10, -4 }, { -68495, 10, -4 }, { 27935, 10, -4 }, { 16942, 10, -4 }, { -23575, 10, -4 }, { -34556, 10, -4 }, { -1824, 10, -3 }, { 44165, 10, -4 }, { 27354, 10, -4 }, { 34154, 10, -4 }, { 33399, 10, -4 }, { 47868, 10, -4 }, { -3717, 10, -4 }, { 6923, 10, -4 }, { -40274, 10, -4 }, { -46475, 10, -4 }, { 50129, 10, -4 }, { 64399, 10, -4 }, { 13237, 10, -4 }, { 23841, 10, -4 }, { -63768, 10, -4 }, { -7019, 10, -3 }, { 65654, 10, -4 }, { 27053, 10, -4 }, { -79001, 10, -4 } }, y { { -19606, 10, -4 }, { -1322, 10, -4 }, { -6649, 10, -4 }, { 10365, 10, -4 }, { -4767, 10, -4 }, { -1072, 10, -3 }, { -11696, 10, -4 }, { 8235, 10, -4 }, { -10897, 10, -4 }, { -11726, 10, -4 }, { 18626, 10, -4 }, { -2871, 10, -4 }, { -24288, 10, -4 }, { -3939, 10, -4 }, { -2253, 10, -3 }, { -95, 10, -3 }, { 27633, 10, -4 }, { 19707, 10, -4 }, { -15429, 10, -4 }, { 816, 10, -3 }, { -22559, 10, -4 }, { -98, 10, -3 }, { 37724, 10, -4 }, { 29798, 10, -4 }, { -16982, 10, -4 }, { 6607, 10, -4 }, { -11785, 10, -4 }, { 38807, 10, -4 }, { -5964, 10, -4 }, { -2208, 10, -3 }, { -58, 10, -4 }, { -31252, 10, -4 }, { -24527, 10, -4 }, { -28484, 10, -4 }, { -7059, 10, -4 }, { -5719, 10, -4 }, { 69, 10, -2 }, { -30954, 10, -4 }, { 7739, 10, -4 }, { 26921, 10, -4 }, { 12779, 10, -4 }, { -24122, 10, -4 }, { 18058, 10, -4 }, { -30968, 10, -4 }, { 7432, 10, -4 }, { 44733, 10, -4 }, { 30635, 10, -4 }, { -26705, 10, -4 }, { 15182, 10, -4 }, { -11801, 10, -4 }, { 46658, 10, -4 }, { -7161, 10, -4 } }, z { { -21185, 10, -4 }, { -1, 10, -4 }, { -7206, 10, -4 }, { 254, 10, -3 }, { -6784, 10, -4 }, { -5587, 10, -4 }, { -11786, 10, -4 }, { -162, 10, -3 }, { -12183, 10, -4 }, { -629, 10, -4 }, { -557, 10, -4 }, { 3099, 10, -4 }, { -9216, 10, -4 }, { -24053, 10, -4 }, { 8004, 10, -4 }, { 699, 10, -4 }, { -11053, 10, -4 }, { 10976, 10, -4 }, { 6519, 10, -4 }, { 2725, 10, -4 }, { 18288, 10, -4 }, { 10984, 10, -4 }, { -10013, 10, -4 }, { 12015, 10, -4 }, { 9621, 10, -4 }, { 5827, 10, -4 }, { 19778, 10, -4 }, { 1521, 10, -4 }, { 9276, 10, -4 }, { -15047, 10, -4 }, { 448, 10, -4 }, { -831, 10, -4 }, { -13548, 10, -4 }, { -17143, 10, -4 }, { -27241, 10, -4 }, { -32468, 10, -4 }, { -22439, 10, -4 }, { 6937, 10, -4 }, { -5774, 10, -4 }, { -20117, 10, -4 }, { 1926, 10, -3 }, { 8304, 10, -4 }, { -3, 10, -3 }, { 25141, 10, -4 }, { 12181, 10, -4 }, { -18188, 10, -4 }, { 20992, 10, -4 }, { 12598, 10, -4 }, { 5549, 10, -4 }, { 27794, 10, -4 }, { 2327, 10, -4 }, { 11755, 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 "0036725E00000018" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 939789, 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 { 35523, 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 { "10 15 18273213109948421914", "10162869 55 17989201556946373647", "10165383 225 16702304560268258806", "10169797 241 17901694835747182267", "10290309 65 18268703914485339886", "11445158 3 18335134345060289791", "11578080 2 17895734297165385492", "11963148 33 17545602713930834707", "12035758 1 18272363161790203641", "12107183 9 18411140221572850337", "12107698 1 18409729582482146139", "12166972 35 17385724665138822270", "12422481 6 18272075128403986264", "12788726 201 18190193299693631188", "12895837 130 12389783608112439274", "13140716 1 18199471137606907879", "133893 2 18052795221072128852", "13533116 47 17168150026995222974", "13540713 5 17913483812399368367", "13782708 43 17312828195205465643", "14020679 6 18260830452951584051", "14466204 15 18338240345687605403", "14955137 171 18059586779547320172", "15160629 35 17059196202900102648", "15420108 30 17629751542822929884", "15475509 35 17894919584914127787", "15840311 113 16414932825145712491", "15927050 60 17835806666092563356", "15961568 22 12607409888230603827", "17980427 23 17560787875093295749", "1813 80 18409174289917732712", "18365409 1 16343118330440949573", "18785283 64 18340211911411880773", "1979834 28 17703798002575712030", "20642791 105 17824817841351470876", "20642791 178 18196937879795856188", "21033648 29 17346035555061094859", "21223535 225 18195515997463135909", "21344244 181 13984672429390135353", "21859007 373 18261380110878029429", "22149856 69 16844192176531526163", "23366157 5 18045785847034721829", "23558518 356 17908417305314893431", "23559900 14 17845952800126631751", "24771293 8 17846774122163979409", "25147074 1 17915736690328933679", "3004659 81 17967828115015710806", "3178227 256 18336840732058194579", "3411729 13 18198346354238919088", "350125 39 18341908389614265909", "3680242 22 18410580556615301954", "394071 54 17632579374733158152", "4058900 60 17539981988671507260", "4112364 45 16414909872344857537", "469060 322 18265346005931478984", "5104073 3 18269009738142867675", "57527293 21 17845917590565279926", "6086070 43 18188750809458133453", "69474 34 18343016692221984061", "7495541 125 18260837020330443391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57599, 10, -2 }, { 1443, 10, -2 }, { 373, 10, -2 }, { 17, 10, -1 }, { 1192, 10, -2 }, { 4, 10, 0 }, { 37, 10, -2 }, { -886, 10, -2 }, { -826, 10, -2 }, { -276, 10, -2 }, { -5, 10, -2 }, { -208, 10, -2 }, { -61, 10, -2 }, { -72, 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 { 126747, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3117, 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 { 24, 33, 18, 36, 38, 15, 1, 22, 32, 26, 30, 40, 5, 9, 29, 16, 13, 8, 35, 14, 10, 2, 6, 11, 3, 25, 42, 4, 39, 41, 23, 34, 7, 20, 27, 12, 17, 31, 37, 28, 21, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 -0.14", "11 0.05", "12 -0.02", "13 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.59", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.73", "31 0.37", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.09", "50 0.15", "51 0.15", "52 0.15", "6 -0.33", "7 0.44", "8 0.23", "9 0.72" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "5 2 4 5 6 8 rings", "6 10 15 16 21 22 27 rings", "6 11 17 18 23 24 28 rings", "6 12 19 20 25 26 29 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }