PC-Compounds ::= { { id { id cid 5474789 }, 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 }, element { s, s, n, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 7, 11, 8, 12, 5, 7, 9, 6, 8, 10, 11, 15, 12, 16, 13, 14, 20, 26, 27, 21, 28, 29, 17, 18, 19, 30, 19, 31, 22, 32, 23, 33, 24, 34, 25, 35, 36, 37, 38, 39, 40, 41, 42, 24, 43, 25, 44, 45, 46 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 2, lbottom 4, right 14, rtop 19, rbottom 31, parity same, type planar }, planar { left 13, ltop 7, lbottom 30, right 19, rtop 36, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { -27092, 10, -4 }, { 24442, 10, -4 }, { -35657, 10, -4 }, { 37014, 10, -4 }, { -46658, 10, -4 }, { 4718, 10, -3 }, { -25169, 10, -4 }, { 243, 10, -2 }, { -36231, 10, -4 }, { 40454, 10, -4 }, { -43809, 10, -4 }, { 42346, 10, -4 }, { -12033, 10, -4 }, { 12391, 10, -4 }, { -59598, 10, -4 }, { 60928, 10, -4 }, { -53753, 10, -4 }, { 50871, 10, -4 }, { -191, 10, -4 }, { -3963, 10, -3 }, { 4189, 10, -3 }, { -69549, 10, -4 }, { 69602, 10, -4 }, { -66661, 10, -4 }, { 64611, 10, -4 }, { -26719, 10, -4 }, { -43593, 10, -4 }, { 32623, 10, -4 }, { 49526, 10, -4 }, { -12103, 10, -4 }, { 11935, 10, -4 }, { -62221, 10, -4 }, { 65217, 10, -4 }, { -51586, 10, -4 }, { 47048, 10, -4 }, { -337, 10, -4 }, { -3224, 10, -3 }, { -3998, 10, -3 }, { -49394, 10, -4 }, { 32629, 10, -4 }, { 44223, 10, -4 }, { 49907, 10, -4 }, { -79664, 10, -4 }, { 80345, 10, -4 }, { -74562, 10, -4 }, { 71511, 10, -4 } }, y { { 13634, 10, -4 }, { 13926, 10, -4 }, { -814, 10, -3 }, { -9383, 10, -4 }, { 135, 10, -4 }, { 182, 10, -4 }, { -2335, 10, -4 }, { -3673, 10, -4 }, { -21878, 10, -4 }, { -2326, 10, -3 }, { 12871, 10, -4 }, { 13267, 10, -4 }, { -8925, 10, -4 }, { -9732, 10, -4 }, { -3256, 10, -4 }, { -1973, 10, -4 }, { 22723, 10, -4 }, { 24026, 10, -4 }, { -2737, 10, -4 }, { -30913, 10, -4 }, { -30928, 10, -4 }, { 6539, 10, -4 }, { 881, 10, -3 }, { 19317, 10, -4 }, { 21706, 10, -4 }, { -24885, 10, -4 }, { -23023, 10, -4 }, { -28056, 10, -4 }, { -24271, 10, -4 }, { -19633, 10, -4 }, { -20424, 10, -4 }, { -13115, 10, -4 }, { -11807, 10, -4 }, { 32687, 10, -4 }, { 34033, 10, -4 }, { 7878, 10, -4 }, { -30127, 10, -4 }, { -41351, 10, -4 }, { -28381, 10, -4 }, { -30565, 10, -4 }, { -4143, 10, -3 }, { -26803, 10, -4 }, { 4153, 10, -4 }, { 7163, 10, -4 }, { 26767, 10, -4 }, { 29947, 10, -4 } }, z { { -7041, 10, -4 }, { 1252, 10, -4 }, { 1992, 10, -4 }, { -2704, 10, -4 }, { 1996, 10, -4 }, { -843, 10, -4 }, { -2397, 10, -4 }, { -1896, 10, -4 }, { 653, 10, -3 }, { -5139, 10, -4 }, { -2768, 10, -4 }, { 1418, 10, -4 }, { -3438, 10, -4 }, { -3176, 10, -4 }, { 6201, 10, -4 }, { -1015, 10, -4 }, { -3523, 10, -4 }, { 3476, 10, -4 }, { -2135, 10, -4 }, { -5153, 10, -4 }, { 7898, 10, -4 }, { 5465, 10, -4 }, { 1046, 10, -4 }, { 678, 10, -4 }, { 3276, 10, -4 }, { 11063, 10, -4 }, { 14549, 10, -4 }, { -11137, 10, -4 }, { -11202, 10, -4 }, { -531, 10, -3 }, { -506, 10, -3 }, { 989, 10, -3 }, { -2622, 10, -4 }, { -7237, 10, -4 }, { 5206, 10, -4 }, { -21, 10, -4 }, { -13183, 10, -4 }, { -1884, 10, -4 }, { -9408, 10, -4 }, { 13732, 10, -4 }, { 5884, 10, -4 }, { 14107, 10, -4 }, { 8644, 10, -4 }, { 938, 10, -4 }, { 193, 10, -4 }, { 4861, 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 "005389E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760341, 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 { 25512, 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 18259988184226487257", "10066227 112 18342457032451076753", "10411042 1 17907861700927075670", "10595046 47 18411696629584327543", "10835480 77 18411979144032619117", "11405975 8 18410008814874452987", "12107183 9 17906452130301585730", "12730499 353 18408606955382697594", "12788726 201 17417533501706622193", "13073987 5 18335985272665865281", "13402501 40 18411136930995210085", "13533116 47 18188209789038565466", "13785724 45 17838056997039035254", "14341114 176 18409733932513922389", "14461889 52 18186805815589542098", "14933364 13 18410577288097619148", "15183329 4 18131634456754110441", "15400415 2 18411136943785088494", "15419008 145 18189886536229894936", "15475509 35 16661195929160986658", "15778101 99 18412263952067293389", "16989713 51 17416119727306357223", "17844677 252 18338804411657381212", "20028762 73 10953451930284705848", "20157964 124 18342177739575935918", "20281389 69 18335702719583999301", "21033648 144 18335974299214192373", "21033648 29 18200864197443578704", "21130935 74 18335144146714248395", "21236236 1 18341611568682301719", "21859007 373 17606109590299161189", "23559900 14 18413103957133128115", "3383291 50 17386299791635979787", "3411729 13 18409446995267427254", "34797466 226 17988932158062146718", "3545911 37 18410856559750793292", "4073 2 18187651348821852066", "4098825 35 18410011039545810074", "4340502 62 17821445760165512834", "504843 32 17632291307314497471", "5104073 3 18260831479522289555", "5364581 5 18190463963800554977", "5969126 39 18127966624183823879", "59755656 520 17095241440879658995", "9995097 60 18411700989170876558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51223, 10, -2 }, { 2092, 10, -2 }, { 307, 10, -2 }, { 77, 10, -2 }, { 32, 10, -2 }, { 145, 10, -2 }, { 1, 10, -2 }, { -877, 10, -2 }, { 255, 10, -2 }, { -68, 10, -2 }, { 13, 10, -2 }, { 19, 10, -2 }, { 1, 10, -1 }, { 48, 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 { 1090043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2887, 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 "2010.05.05" }, value ivec { 1, 8, 7, 3, 5, 10, 9, 2, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.37", "11 0.04", "12 0.1", "13 -0.11", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.2", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.33", "6 0.1", "7 0.33", "8 0.2", "9 0.51" } }, { 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 { 44, 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 { "5", "1 4 cation", "5 1 3 5 7 11 rings", "5 2 4 6 8 12 rings", "6 5 11 15 17 22 24 rings", "6 6 12 16 18 23 25 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }