PC-Compounds ::= { { id { id cid 54731752 }, 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, f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 12, 13, 17, 17, 25, 16, 34, 19, 10, 19, 27, 12, 15, 10, 11, 12, 13, 14, 17, 16, 15, 26, 18, 20, 28, 21, 22, 20, 29, 23, 30, 24, 31, 25, 32, 25, 33 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 { { -12564, 10, -4 }, { -16251, 10, -4 }, { -16232, 10, -4 }, { 73054, 10, -4 }, { -41804, 10, -4 }, { -56791, 10, -4 }, { -34063, 10, -4 }, { 10923, 10, -4 }, { -9697, 10, -4 }, { -2371, 10, -3 }, { -2172, 10, -4 }, { -2512, 10, -4 }, { -26712, 10, -4 }, { 11716, 10, -4 }, { 17542, 10, -4 }, { -40004, 10, -4 }, { -8301, 10, -4 }, { 31939, 10, -4 }, { -47357, 10, -4 }, { -50033, 10, -4 }, { 39459, 10, -4 }, { 38309, 10, -4 }, { 53347, 10, -4 }, { 52198, 10, -4 }, { 59716, 10, -4 }, { 17809, 10, -4 }, { -3177, 10, -3 }, { -659, 10, -4 }, { -60425, 10, -4 }, { 3469, 10, -3 }, { 32623, 10, -4 }, { 59205, 10, -4 }, { 57163, 10, -4 }, { -51373, 10, -4 } }, y { { 23844, 10, -4 }, { -29232, 10, -4 }, { -30275, 10, -4 }, { 4728, 10, -4 }, { 32868, 10, -4 }, { -12299, 10, -4 }, { -8379, 10, -4 }, { 1135, 10, -3 }, { -1841, 10, -4 }, { 879, 10, -4 }, { -13757, 10, -4 }, { 10066, 10, -4 }, { 14335, 10, -4 }, { -12931, 10, -4 }, { -4, 10, -2 }, { 19268, 10, -4 }, { -27393, 10, -4 }, { 919, 10, -4 }, { -4419, 10, -4 }, { 10346, 10, -4 }, { -4966, 10, -4 }, { 809, 10, -3 }, { -3678, 10, -4 }, { 9379, 10, -4 }, { 3496, 10, -4 }, { -21914, 10, -4 }, { -18244, 10, -4 }, { -35217, 10, -4 }, { 13452, 10, -4 }, { -10547, 10, -4 }, { 12718, 10, -4 }, { -8246, 10, -4 }, { 14955, 10, -4 }, { 34626, 10, -4 } }, z { { 1195, 10, -4 }, { -12236, 10, -4 }, { 9422, 10, -4 }, { 145, 10, -4 }, { 16, 10, -2 }, { -588, 10, -4 }, { -392, 10, -4 }, { 57, 10, -3 }, { -64, 10, -4 }, { 66, 10, -4 }, { -65, 10, -3 }, { 516, 10, -4 }, { 719, 10, -4 }, { -624, 10, -4 }, { -16, 10, -4 }, { 95, 10, -3 }, { -1301, 10, -4 }, { 23, 10, -4 }, { -206, 10, -4 }, { 508, 10, -4 }, { 10191, 10, -4 }, { -10105, 10, -4 }, { 10234, 10, -4 }, { -10063, 10, -4 }, { 107, 10, -4 }, { -113, 10, -3 }, { -871, 10, -4 }, { -1684, 10, -4 }, { 649, 10, -4 }, { 18215, 10, -4 }, { -18138, 10, -4 }, { 18156, 10, -4 }, { -1795, 10, -3 }, { 1676, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034323E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618738, 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 { 40743, 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 { "10411042 1 17907296903483563295", "10675989 125 17253703877441478053", "10906281 52 18339380603116457825", "1100329 8 18265615562241800987", "11315181 36 17894634785653529456", "11578080 2 13612867027924063369", "11963148 33 18339354266541672615", "12107183 9 17467340132988696568", "12236239 1 18113616773058577936", "12390115 104 18129672897908463561", "12403259 415 17988633108385475872", "12403814 3 17676201368635285677", "12788726 201 17917431961060024728", "12838862 33 18339625777805198573", "13140716 1 18195525019901332338", "13533116 47 17385715860587566168", "13785724 45 17543061287234320370", "13862211 1 18411696634264241239", "14790565 3 18409735036452951252", "15042514 8 18266741470987160611", "15131766 46 16083077319116810454", "15196674 1 18338798905482914467", "15927050 60 18411136909457693674", "16087824 20 18412823608999760431", "17980427 23 17894923901498548557", "20028762 73 17987513883306711047", "20511986 3 18040985259467787388", "20645477 70 16415211031699777374", "21033648 29 17917132953546679424", "21236236 1 18411700972112508481", "21267235 1 18410861001200450107", "21279426 13 18198628735416299582", "22182313 1 18127719117132870223", "23366157 5 17828208696725832387", "23402539 116 18342170076890128021", "23559900 14 18200884985401562118", "25147074 1 18261658329916043146", "283562 15 18341614768269342105", "3004659 81 18336549314364042362", "3178227 256 18336560399521419315", "335352 9 18411415138334751965", "34797466 226 17775014539597582292", "350125 39 18410856568905483633", "3545911 37 18411419514790258278", "474229 33 18411136931184575007", "5104073 3 18193564372211069793", "5486654 2 18341894073923525557", "559249 180 18409163282348991842", "7226269 152 18131351895171772880", "9981440 41 18334300825390056787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47482, 10, -2 }, { 1356, 10, -2 }, { 275, 10, -2 }, { 84, 10, -2 }, { 1291, 10, -2 }, { 83, 10, -2 }, { 3, 10, -2 }, { -392, 10, -2 }, { -3, 10, -1 }, { -373, 10, -2 }, { 8, 10, -2 }, { 7, 10, -1 }, { 14, 10, -2 }, { -75, 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 { 1062752, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2546, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 -0.08", "10 0.06", "11 -0.14", "12 0.3", "13 -0.01", "14 -0.15", "15 0.31", "16 0.12", "17 0.82", "19 0.62", "2 -0.34", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "26 0.15", "27 0.37", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.19", "5 -0.53", "6 -0.57", "7 -0.49", "8 -0.57" } }, { 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 { 2, 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 { "8", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 1 9 10 12 13 rings", "6 18 21 22 23 24 25 rings", "6 7 10 13 16 19 20 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 25, 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 9 } } }