PC-Compounds ::= { { id { id cid 41684 }, 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 }, element { s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 15, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 16, 18, 11, 20, 12, 20, 9, 9, 12, 16, 24, 16, 19, 18, 11, 12, 13, 14, 15, 22, 17, 23, 17, 25, 26, 19, 27, 21, 28, 29, 30 }, order { single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 29371, 10, -4 }, { -32229, 10, -4 }, { -748, 10, -3 }, { -29022, 10, -4 }, { 63318, 10, -4 }, { 5812, 10, -3 }, { 4478, 10, -4 }, { 21449, 10, -4 }, { 5471, 10, -3 }, { -19465, 10, -4 }, { -31626, 10, -4 }, { -7071, 10, -4 }, { -19063, 10, -4 }, { -43386, 10, -4 }, { -30823, 10, -4 }, { 17582, 10, -4 }, { -42984, 10, -4 }, { 4122, 10, -3 }, { 35157, 10, -4 }, { -30725, 10, -4 }, { -31534, 10, -4 }, { -9891, 10, -4 }, { -529, 10, -2 }, { 3747, 10, -4 }, { -30529, 10, -4 }, { -52143, 10, -4 }, { 40247, 10, -4 }, { -23535, 10, -4 }, { -30296, 10, -4 }, { -41312, 10, -4 } }, y { { -10475, 10, -4 }, { 12594, 10, -4 }, { 9482, 10, -4 }, { 15719, 10, -4 }, { 6738, 10, -4 }, { -11006, 10, -4 }, { -6079, 10, -4 }, { 8942, 10, -4 }, { -136, 10, -3 }, { -7673, 10, -4 }, { -874, 10, -4 }, { -57, 10, -3 }, { -21462, 10, -4 }, { -7862, 10, -4 }, { -28451, 10, -4 }, { -1395, 10, -4 }, { -21651, 10, -4 }, { 38, 10, -3 }, { 10001, 10, -4 }, { 20188, 10, -4 }, { 34811, 10, -4 }, { -27228, 10, -4 }, { -2637, 10, -4 }, { -1415, 10, -3 }, { -39199, 10, -4 }, { -27095, 10, -4 }, { 18117, 10, -4 }, { 37494, 10, -4 }, { 40635, 10, -4 }, { 37101, 10, -4 } }, z { { 6259, 10, -4 }, { -4866, 10, -4 }, { -13611, 10, -4 }, { 18109, 10, -4 }, { -929, 10, -4 }, { 10985, 10, -4 }, { -666, 10, -4 }, { -8857, 10, -4 }, { 3558, 10, -4 }, { -352, 10, -3 }, { -2869, 10, -4 }, { -6353, 10, -4 }, { -1448, 10, -4 }, { -141, 10, -4 }, { 1278, 10, -4 }, { -2041, 10, -4 }, { 1931, 10, -4 }, { 267, 10, -4 }, { -7535, 10, -4 }, { 6844, 10, -4 }, { 3604, 10, -4 }, { -2224, 10, -4 }, { 371, 10, -4 }, { 5458, 10, -4 }, { 2808, 10, -4 }, { 4032, 10, -4 }, { -12575, 10, -4 }, { -3341, 10, -4 }, { 12778, 10, -4 }, { -703, 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 "0000A2D400000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 553753, 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 { 40677, 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 { "10366900 7 17988914596220714139", "10595046 47 18334858376795945990", "10912923 1 18113616794628216984", "11036077 4 18336257938453765938", "11315181 36 18334012821978269700", "12107183 9 17903631887492938170", "12236239 1 18113897178166464638", "12596602 18 18409442605605012624", "13073987 5 18410007746144670418", "13167823 11 18260824930140358610", "13403585 85 18272927258858660808", "13583140 156 17704062989215086514", "13675066 3 17846498132451128718", "14178342 30 18409175389191925567", "14341114 176 18337956800125292176", "14420673 8 18193839228818198198", "14565420 104 17338463098659972193", "15042514 8 18195249038673986383", "15326921 28 17685751555511715360", "17780758 139 18409440388948076810", "17844677 252 18341337768774939688", "1813 80 16950568749027389534", "19489759 90 18131346397486604232", "200 152 18187078503010475334", "20510252 161 18343027692334829667", "20681677 274 18196650915740067401", "21033648 29 16917056746866524458", "21065198 48 18335136480023012098", "21267235 1 18114467854581805406", "21401589 2 17558846000742617577", "2297311 6 18271257121859799063", "2306618 200 18187358827500258677", "23402539 116 18272365412996768767", "23522609 53 17824285751793229852", "23557571 272 18130794451503308316", "23559900 14 18266167504104592729", "312423 11 18042136490959457652", "4214541 1 18408038515806931406", "5104073 3 18409718553148516136", "559249 180 18186792556841038122", "573450 72 18408317787602634194", "67856867 119 18116715316874011636", "6992083 37 18114190713574951237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39173, 10, -2 }, { 1211, 10, -2 }, { 283, 10, -2 }, { 99, 10, -2 }, { 1894, 10, -2 }, { 111, 10, -2 }, { 14, 10, -2 }, { -99, 10, -2 }, { 223, 10, -2 }, { -502, 10, -2 }, { 57, 10, -2 }, { -1, 10, -2 }, { 3, 10, -1 }, { -116, 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 { 82761, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2202, 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 { 6, 14, 17, 15, 35, 9, 31, 23, 16, 30, 7, 27, 13, 12, 29, 10, 28, 24, 34, 19, 11, 25, 33, 18, 32, 20, 21, 2, 26, 22, 4, 5, 8, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 0.09", "11 0.08", "12 0.54", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.44", "17 -0.15", "18 0.12", "19 0.08", "2 -0.23", "20 0.66", "21 0.06", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.49", "8 -0.57", "9 0.96" } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "5 1 8 16 18 19 rings", "6 10 11 13 14 15 17 rings" } } }, count { heavy-atom 21, 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 3 } } }