PC-Compounds ::= { { id { id cid 21157215 }, 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 }, element { s, s, o, n, n, n, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 15, 16, 11, 12, 5, 8, 11, 12, 27, 11, 30, 31, 8, 9, 10, 18, 19, 20, 21, 22, 23, 24, 25, 26, 13, 14, 16, 15, 28, 17, 29, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -45012, 10, -4 }, { 38314, 10, -4 }, { -1833, 10, -4 }, { 17391, 10, -4 }, { 3699, 10, -4 }, { 14231, 10, -4 }, { 30981, 10, -4 }, { 23722, 10, -4 }, { 38145, 10, -4 }, { 21058, 10, -4 }, { 22697, 10, -4 }, { -5263, 10, -4 }, { -19409, 10, -4 }, { -24274, 10, -4 }, { -38024, 10, -4 }, { -29628, 10, -4 }, { -46794, 10, -4 }, { 38536, 10, -4 }, { 30927, 10, -4 }, { 16323, 10, -4 }, { 43525, 10, -4 }, { 45438, 10, -4 }, { 3105, 10, -3 }, { 17297, 10, -4 }, { 25908, 10, -4 }, { 12535, 10, -4 }, { 1029, 10, -4 }, { -18104, 10, -4 }, { -28893, 10, -4 }, { 1727, 10, -3 }, { 4731, 10, -4 }, { -53609, 10, -4 }, { -5276, 10, -3 }, { -40919, 10, -4 } }, y { { -5618, 10, -4 }, { -21333, 10, -4 }, { -12916, 10, -4 }, { -4008, 10, -4 }, { -1521, 10, -4 }, { -22798, 10, -4 }, { 16561, 10, -4 }, { 5393, 10, -4 }, { 26139, 10, -4 }, { 24306, 10, -4 }, { -15639, 10, -4 }, { -6406, 10, -4 }, { -3483, 10, -4 }, { 7647, 10, -4 }, { 7705, 10, -4 }, { -11509, 10, -4 }, { 17482, 10, -4 }, { 12163, 10, -4 }, { 39, 10, -4 }, { 9686, 10, -4 }, { 33892, 10, -4 }, { 20739, 10, -4 }, { 31075, 10, -4 }, { 1819, 10, -3 }, { 33024, 10, -4 }, { 27921, 10, -4 }, { 3477, 10, -4 }, { 15329, 10, -4 }, { -20569, 10, -4 }, { -31347, 10, -4 }, { -19734, 10, -4 }, { 22255, 10, -4 }, { 12636, 10, -4 }, { 25399, 10, -4 } }, z { { -3911, 10, -4 }, { 446, 10, -3 }, { -16577, 10, -4 }, { 1096, 10, -4 }, { 2703, 10, -4 }, { 15025, 10, -4 }, { -163, 10, -4 }, { -7749, 10, -4 }, { -971, 10, -3 }, { 8521, 10, -4 }, { 6849, 10, -4 }, { -6712, 10, -4 }, { -4012, 10, -4 }, { 3437, 10, -4 }, { 4266, 10, -4 }, { -8588, 10, -4 }, { 11066, 10, -4 }, { 6464, 10, -4 }, { -14032, 10, -4 }, { -14634, 10, -4 }, { -4156, 10, -4 }, { -15838, 10, -4 }, { -16438, 10, -4 }, { 16776, 10, -4 }, { 13057, 10, -4 }, { 2667, 10, -4 }, { 11115, 10, -4 }, { 7933, 10, -4 }, { -14446, 10, -4 }, { 19563, 10, -4 }, { 16826, 10, -4 }, { 3944, 10, -4 }, { 18867, 10, -4 }, { 15836, 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 "0142D55F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 275735, 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 { 30454, 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 { "10382601 240 18113333137565923016", "10465860 228 18407760356808853660", "10498660 4 17917717911350615057", "10980938 120 18409725188124258796", "12251169 10 18268426845959944979", "12633257 1 18270121180678120801", "12644460 14 18113613487292363832", "12916754 54 18336257977672947919", "13533116 47 18408599275907696187", "13583140 156 17897170113876130065", "14252887 29 16298107583504633261", "14739800 52 17845074324891242056", "14787075 74 17688026835604938231", "14957384 54 17972875857298800873", "15342168 16 17750798946387376308", "15375462 189 17969779666455637074", "15527383 91 17968661501610392002", "15669948 3 17917422185788123295", "15775835 57 18341336677136114181", "15842332 3 18270947029510960863", "17041 49 18341609257351235578", "17834072 32 18202009785649609729", "1813 80 18195526983424657750", "18186145 218 18040995120485709243", "18785283 64 17894633686537332672", "19050596 39 18409730634422183243", "19422 9 18413384341420598319", "201361 129 18409166640601811216", "20233049 118 17489585666868808384", "204376 136 17750796738742277260", "20559304 39 18342451522039418210", "20645476 183 18131068285464310855", "20645477 70 18335410262423593791", "20671657 1 18342167908184889928", "21041028 32 18264480681817026084", "21501502 16 18342453751275176847", "21503847 285 18337113371485128744", "21524375 3 18265891548366365044", "21864079 5 17846215587832700577", "2255824 54 18334009476225503234", "22854114 111 18407759244053595336", "23048698 100 18408317783444836359", "23532345 12 18130500834284877707", "23557571 272 14979657936657973175", "23559900 14 17749387066061899887", "23598291 2 18342164587980147463", "25 1 18336829813924202020", "2637199 183 18200887278191567252", "298252 57 17916594287849701382", "312423 11 18342452660316742415", "474 4 18116152353634826548", "5104073 3 18412830183692175803", "6049 1 17313936424957138302", "633830 44 18336836389186745332", "7097593 13 18193267486681275595", "7364860 26 18411412917372533358", "7615 1 18200292395251174375", "84936 182 18269834375589149256", "88987 49 16916488363352335518", "9981440 41 17763730388815335016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33674, 10, -2 }, { 915, 10, -2 }, { 277, 10, -2 }, { 12, 10, -1 }, { 6, 10, 0 }, { 75, 10, -2 }, { 4, 10, -2 }, { 257, 10, -2 }, { -76, 10, -2 }, { -348, 10, -2 }, { -5, 10, -1 }, { -5, 10, -2 }, { -14, 10, -2 }, { -201, 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 { 654196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 207, 10, 0 } } } } }, 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, 54, 15, 23, 50, 40, 37, 28, 55, 36, 48, 33, 31, 41, 43, 46, 39, 38, 26, 52, 58, 29, 51, 35, 56, 42, 24, 20, 47, 17, 32, 45, 49, 44, 16, 19, 25, 18, 53, 7, 27, 6, 12, 21, 59, 5, 22, 10, 9, 57, 30, 14, 34, 4, 3, 2, 13, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "11 0.5", "12 0.72", "13 -0.09", "14 -0.15", "15 -0.14", "16 -0.11", "17 0.18", "2 -0.38", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.37", "4 -0.36", "5 -0.43", "6 -0.8", "8 0.3" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "3 7 9 10 hydrophobe", "5 1 13 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }