PC-Compounds ::= { { id { id cid 20739183 }, 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 }, element { s, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 2, 3, 4, 7, 25, 6, 7, 9, 8, 11, 12, 10, 16, 13, 17, 13, 15, 14, 18, 14, 19, 20, 21, 22, 23, 24 }, order { single, double, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 2485, 10, -3 }, { 24447, 10, -4 }, { 37484, 10, -4 }, { 20928, 10, -4 }, { -1582, 10, -4 }, { -11274, 10, -4 }, { 12045, 10, -4 }, { -24902, 10, -4 }, { -5804, 10, -4 }, { -28916, 10, -4 }, { -7052, 10, -4 }, { 16061, 10, -4 }, { -19384, 10, -4 }, { 6531, 10, -4 }, { -43431, 10, -4 }, { -32438, 10, -4 }, { 952, 10, -4 }, { -14325, 10, -4 }, { 26513, 10, -4 }, { -22396, 10, -4 }, { 9657, 10, -4 }, { -47383, 10, -4 }, { -49117, 10, -4 }, { -45146, 10, -4 }, { 30299, 10, -4 } }, y { { -8461, 10, -4 }, { -15494, 10, -4 }, { -1382, 10, -4 }, { -18324, 10, -4 }, { 182, 10, -4 }, { 10489, 10, -4 }, { 3571, 10, -4 }, { 7098, 10, -4 }, { -13212, 10, -4 }, { -6263, 10, -4 }, { 23883, 10, -4 }, { 16931, 10, -4 }, { -16399, 10, -4 }, { 27068, 10, -4 }, { -9686, 10, -4 }, { 14952, 10, -4 }, { -21669, 10, -4 }, { 31971, 10, -4 }, { 19867, 10, -4 }, { -26844, 10, -4 }, { 37469, 10, -4 }, { -9822, 10, -4 }, { -2403, 10, -4 }, { -19504, 10, -4 }, { -23356, 10, -4 } }, z { { 815, 10, -4 }, { -13906, 10, -4 }, { 1868, 10, -4 }, { 10714, 10, -4 }, { 242, 10, -4 }, { -85, 10, -4 }, { 406, 10, -4 }, { -253, 10, -4 }, { 391, 10, -4 }, { -1, 10, -2 }, { -234, 10, -4 }, { 257, 10, -4 }, { 225, 10, -4 }, { -62, 10, -4 }, { -278, 10, -4 }, { -486, 10, -4 }, { 146, 10, -4 }, { -487, 10, -4 }, { 348, 10, -4 }, { 261, 10, -4 }, { -187, 10, -4 }, { 9928, 10, -4 }, { -6161, 10, -4 }, { -4821, 10, -4 }, { -14981, 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 "013C746F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 397021, 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 { 30529, 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 { "10130415 120 18335700563615645619", "10967382 1 18265894842226563697", "11471102 20 18265327481705609421", "11578080 2 17242143818160270876", "11680986 33 18120657091697120571", "12032990 46 18410579487421555055", "12524768 44 18341895229116546095", "12553582 1 18410007719615704827", "13140716 1 17762334021695688009", "13380535 76 17977097195405449449", "14115302 16 17603594049001630378", "14252887 29 18272660051367921674", "14648413 74 18047753986060227673", "15001771 113 18412551998064749513", "15375462 189 18187650171631145155", "15442244 35 18412266159923200209", "15536298 74 18271243948989341241", "15848700 24 18343577439189492223", "161256 15 18409163350414470773", "16945 1 17978510836614671433", "17990270 104 18341615957368381047", "193761 8 17833831955529795251", "19868273 325 18337677416560284429", "20201158 50 18410011065289428027", "20510252 161 18200030625267978177", "20559304 39 18340207513201631233", "20645477 70 18268144435012848911", "20871998 184 18201151040580477620", "20871998 22 18342463612198322142", "21029758 11 18413100671926530961", "21267235 1 18410019852855884170", "21296965 67 18411417297948895001", "21501502 16 18339647836166387125", "21501925 9 18411973693666178225", "221490 88 18046911756017094203", "22721475 48 18410578396125166120", "22802520 49 17770225951061127262", "2334 1 18410291419559340201", "23402539 116 18341319020688954318", "23419403 2 15041235011376718343", "23463225 33 18410292523323412457", "23552423 10 18190742127335731693", "23557571 272 18271531892835418814", "23559900 14 17910109106725044350", "2748010 2 18410565167826653413", "3071541 158 18260543459062937725", "3071541 250 18339091461681055245", "34934 24 18339633529350411526", "7364860 26 18198623435136784968", "81228 2 18266189326696241400", "8809292 202 18115590486002516971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29493, 10, -2 }, { 538, 10, -2 }, { 257, 10, -2 }, { 76, 10, -2 }, { 225, 10, -2 }, { 13, 10, -1 }, { 7, 10, -2 }, { -265, 10, -2 }, { 6, 10, -2 }, { -76, 10, -2 }, { -1, 10, -2 }, { -33, 10, -2 }, { -26, 10, -2 }, { 6, 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 { 630665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1644, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 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 { "20", "1 1.49", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "25 0.5", "3 -0.65", "4 -0.65", "7 -0.01", "8 -0.15", "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 { 1, 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 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 11 12 14 rings", "6 5 6 8 9 10 13 rings" } } }, count { heavy-atom 15, 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 1 } } }