PC-Compounds ::= { { id { id cid 53239958 }, 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 }, element { cl, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 14, 15, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 13, 14, 16, 12, 15, 16, 20, 29, 9, 10, 12, 11, 13, 14, 9, 15, 16, 21, 11, 22, 23, 24, 17, 18, 25, 19, 26, 19, 27, 28, 30, 31, 32 }, order { single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 22, right 11, rtop 7, rbottom 23, parity any, 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 }, conformers { { x { { -25715, 10, -4 }, { -32269, 10, -4 }, { 43043, 10, -4 }, { 23443, 10, -4 }, { 55454, 10, -4 }, { 8438, 10, -4 }, { -30001, 10, -4 }, { 3222, 10, -3 }, { 19293, 10, -4 }, { -5379, 10, -4 }, { -16302, 10, -4 }, { 11027, 10, -4 }, { -35091, 10, -4 }, { -37982, 10, -4 }, { 33744, 10, -4 }, { 43762, 10, -4 }, { -48163, 10, -4 }, { -51053, 10, -4 }, { -56143, 10, -4 }, { 67674, 10, -4 }, { 17652, 10, -4 }, { -6537, 10, -4 }, { -15554, 10, -4 }, { 3185, 10, -4 }, { 43458, 10, -4 }, { -52294, 10, -4 }, { -57414, 10, -4 }, { -6632, 10, -3 }, { 55397, 10, -4 }, { 76121, 10, -4 }, { 67518, 10, -4 }, { 68488, 10, -4 } }, y { { -23547, 10, -4 }, { 24216, 10, -4 }, { -10737, 10, -4 }, { 18555, 10, -4 }, { -5392, 10, -4 }, { 4538, 10, -4 }, { 54, 10, -4 }, { 1546, 10, -4 }, { -212, 10, -3 }, { 886, 10, -4 }, { 3829, 10, -4 }, { 14711, 10, -4 }, { -1227, 10, -3 }, { 8788, 10, -4 }, { 11854, 10, -4 }, { -5217, 10, -4 }, { -1586, 10, -3 }, { 5198, 10, -4 }, { -7127, 10, -4 }, { -11905, 10, -4 }, { -10197, 10, -4 }, { -4749, 10, -4 }, { 9205, 10, -4 }, { 20555, 10, -4 }, { 15535, 10, -4 }, { -25423, 10, -4 }, { 1188, 10, -3 }, { -9922, 10, -4 }, { -1488, 10, -4 }, { -6528, 10, -4 }, { -22177, 10, -4 }, { -11966, 10, -4 } }, z { { -14869, 10, -4 }, { 11187, 10, -4 }, { 17498, 10, -4 }, { -14061, 10, -4 }, { -1346, 10, -4 }, { -1296, 10, -4 }, { -1581, 10, -4 }, { 71, 10, -3 }, { 4289, 10, -4 }, { 2294, 10, -4 }, { -5059, 10, -4 }, { -10342, 10, -4 }, { -568, 10, -3 }, { 5807, 10, -4 }, { -8422, 10, -4 }, { 6364, 10, -4 }, { -2387, 10, -4 }, { 9099, 10, -4 }, { 5004, 10, -4 }, { 2792, 10, -4 }, { 11389, 10, -4 }, { 11529, 10, -4 }, { -14472, 10, -4 }, { -1504, 10, -3 }, { -11555, 10, -4 }, { -5498, 10, -4 }, { 14851, 10, -4 }, { 7568, 10, -4 }, { -10709, 10, -4 }, { -1574, 10, -4 }, { -933, 10, -4 }, { 13689, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C609600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 577526, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10912923 1 18338525230552162625", "11315181 36 18411419518510407665", "12107183 9 17762339115310214321", "12236239 1 18408608075567503444", "12403259 415 15719386265580702853", "12553582 1 17822559556627453922", "12596602 18 18342737429575528664", "12616971 3 18334017220061762637", "13167823 11 18409448115335850830", "13288520 33 18259984868690796863", "13403585 85 17846493725361256032", "13533116 47 18260832656322222577", "13583140 156 16988270993879222756", "13675066 3 17346599664265211444", "13862211 1 17749383738126916626", "14251718 22 11602824600821874594", "14350574 20 17022623086899454799", "14739800 52 17914895568081751704", "14849402 71 18268147733775235312", "15042514 8 18200875210024932311", "15188451 53 17845923143604514039", "15348495 7 16988269976167549082", "15375358 24 15410899569530597989", "15537594 2 18187077339380631266", "15788980 27 18341895198977837456", "17349148 13 18333733519864601491", "17780758 139 18343297063576586137", "17844677 252 18131635595120799984", "1813 80 17822300037391588254", "18222031 100 18113329804786975752", "19050596 39 18412547634752120209", "19489759 90 17561361769013633923", "200 152 18113053852953708305", "20612939 158 17603592962696444036", "20645477 70 16950277425521460728", "20871999 31 13334731315028464207", "21033648 29 15984811589282293523", "21065198 48 18408610287644771405", "21267235 1 18186807975752174546", "21641784 216 16371581280596187678", "21709351 56 18040149604549482061", "22646028 1 18408040740737179645", "23402539 116 18334292054607661453", "23522609 53 17971222286358124012", "23557571 272 17346611745866296984", "23559900 14 12612760146139022271", "25147074 1 18261127256977862196", "2767999 5 11527942353313060898", "312423 11 18260278468112693229", "314194 84 17676204637669887530", "338550 245 18342181072307684078", "345986 75 18115010914831771536", "351380 3 18259981565945699586", "4214541 1 18413671296870439761", "46194498 28 15068627106358789102", "465052 167 18259706692550124006", "5104073 3 18200038472684827289", "5281201 14 16298099908382232182", "559249 180 18409728435456930319", "573450 72 18342738533403014137", "5924683 9 16916491683989965599", "602551 16 17703508903852696439", "67856867 119 18339643476579799112", "9971528 1 18041277759667901124", "9981440 41 17182218556902861120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3995, 10, -1 }, { 1454, 10, -2 }, { 203, 10, -2 }, { 122, 10, -2 }, { 1091, 10, -2 }, { 4, 10, -2 }, { -5, 10, -2 }, { -493, 10, -2 }, { 405, 10, -2 }, { -189, 10, -2 }, { -37, 10, -2 }, { 57, 10, -2 }, { 7, 10, -2 }, { -211, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 835178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2279, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 13, 10, 7, 8, 14, 6, 9, 11, 4, 3, 15, 2, 5, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.18", "11 -0.18", "12 0.16", "13 0.18", "14 0.18", "15 0.16", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.3", "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 0.37", "3 -0.57", "4 -0.62", "5 -0.73", "6 0.03", "7 0.03", "8 0.09", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 4 6 8 9 12 15 rings", "6 7 13 14 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }