PC-Compounds ::= { { id { id cid 62329383 }, 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 }, element { o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 20 }, aid2 { 6, 9, 16, 8, 16, 29, 19, 20, 19, 36, 37, 7, 21, 22, 15, 23, 24, 10, 11, 12, 13, 12, 25, 13, 26, 27, 28, 16, 17, 18, 30, 31, 32, 19, 33, 20, 34, 35 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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, 35, 36, 37 }, conformers { { x { { -47375, 10, -4 }, { 16322, 10, -4 }, { 7303, 10, -4 }, { 57233, 10, -4 }, { 64355, 10, -4 }, { -55835, 10, -4 }, { -68574, 10, -4 }, { -645, 10, -3 }, { -33955, 10, -4 }, { -11385, 10, -4 }, { -15269, 10, -4 }, { -25137, 10, -4 }, { -29021, 10, -4 }, { 3135, 10, -3 }, { -78037, 10, -4 }, { 17583, 10, -4 }, { 4148, 10, -3 }, { 34147, 10, -4 }, { 54136, 10, -4 }, { 4713, 10, -3 }, { -51032, 10, -4 }, { -58227, 10, -4 }, { -66046, 10, -4 }, { -73582, 10, -4 }, { -5222, 10, -4 }, { -11559, 10, -4 }, { -28937, 10, -4 }, { -3552, 10, -3 }, { 9834, 10, -4 }, { -87116, 10, -4 }, { -73371, 10, -4 }, { -80969, 10, -4 }, { 3956, 10, -3 }, { 26824, 10, -4 }, { 49855, 10, -4 }, { 63611, 10, -4 }, { 73598, 10, -4 } }, y { { -4598, 10, -4 }, { -17646, 10, -4 }, { 3958, 10, -4 }, { 9972, 10, -4 }, { -11122, 10, -4 }, { 4431, 10, -4 }, { -2866, 10, -4 }, { 1811, 10, -4 }, { -2496, 10, -4 }, { -11113, 10, -4 }, { 12581, 10, -4 }, { -13267, 10, -4 }, { 10429, 10, -4 }, { -161, 10, -4 }, { 6113, 10, -4 }, { -5543, 10, -4 }, { -825, 10, -3 }, { 1299, 10, -3 }, { -2756, 10, -4 }, { 17533, 10, -4 }, { 8067, 10, -4 }, { 12938, 10, -4 }, { -11683, 10, -4 }, { -668, 10, -3 }, { -19956, 10, -4 }, { 22713, 10, -4 }, { -23353, 10, -4 }, { 19117, 10, -4 }, { 13644, 10, -4 }, { 627, 10, -4 }, { 9689, 10, -4 }, { 14813, 10, -4 }, { -18537, 10, -4 }, { 19718, 10, -4 }, { 27683, 10, -4 }, { -2111, 10, -3 }, { -708, 10, -3 } }, z { { 5348, 10, -4 }, { 3986, 10, -4 }, { 1793, 10, -4 }, { -2075, 10, -4 }, { -10555, 10, -4 }, { -1759, 10, -4 }, { -5735, 10, -4 }, { 2687, 10, -4 }, { 4474, 10, -4 }, { 4474, 10, -4 }, { 1794, 10, -4 }, { 5367, 10, -4 }, { 2687, 10, -4 }, { 889, 10, -4 }, { -135, 10, -2 }, { 2467, 10, -4 }, { -4142, 10, -4 }, { 4439, 10, -4 }, { -5417, 10, -4 }, { 2779, 10, -4 }, { -10937, 10, -4 }, { 4726, 10, -4 }, { -11746, 10, -4 }, { 3244, 10, -4 }, { 5256, 10, -4 }, { 465, 10, -4 }, { 6758, 10, -4 }, { 2222, 10, -4 }, { 59, 10, -4 }, { -16193, 10, -4 }, { -22735, 10, -4 }, { -7537, 10, -4 }, { -7044, 10, -4 }, { 8744, 10, -4 }, { 5479, 10, -4 }, { -9063, 10, -4 }, { -11413, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B7122700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693551, 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 { 40595, 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 { "10968037 39 18410013247918544555", "12011746 2 18410292510602021409", "12236239 1 17203896253298355729", "13533116 47 17458897141870149674", "13668630 136 16487262045315025198", "13685833 64 10807937072078835119", "14123256 10 18411980261224977229", "14251757 52 16370733655725528708", "14251764 46 18410572885639823362", "14528608 73 18413106177699772291", "15048467 5 16153423935828757383", "15183329 4 18411698760362418393", "17834072 33 17918274272427935079", "17834072 8 18334012796329700821", "200 152 17704356562903478865", "20281389 69 17023176111705870229", "20645477 70 18060146397450437502", "21150785 3 16128372717976766537", "21236236 1 18343304722216100721", "21267235 1 18340217335638726594", "21315759 40 16486977280013797671", "21424621 283 16806161052699672061", "221357 26 18272370858667387000", "2215653 11 18342177773450449093", "23035841 295 15195564615836303343", "23402539 116 18335137630831764727", "23559900 14 18340203102117367729", "29717793 49 17846785096026804452", "300161 21 17894345588314999931", "3004659 81 18410013226338232728", "3009799 131 18040431088786124509", "335352 9 18412831275041435294", "34934 24 18260823822012377339", "3545911 37 18260832596176654755", "4214541 1 18341057341469686040", "4325135 7 18130786759190449301", "4340502 62 15719390616820398081", "5104073 3 18335425625489489568", "59755656 215 18334580109780452054", "59755656 520 17385719218973131115", "6438161 24 18336261242238879250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 1861, 10, -2 }, { 147, 10, -2 }, { 86, 10, -2 }, { 1383, 10, -2 }, { 7, 10, -2 }, { 15, 10, -2 }, { 196, 10, -2 }, { 744, 10, -2 }, { -119, 10, -2 }, { -13, 10, -2 }, { 45, 10, -2 }, { -4, 10, -2 }, { 98, 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 { 812257, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 24, 14, 19, 22, 9, 7, 17, 13, 10, 23, 4, 18, 11, 21, 2, 8, 5, 3, 20, 16, 6, 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 { "28", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "16 0.54", "17 -0.15", "18 -0.15", "19 0.41", "2 -0.57", "20 0.16", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.55", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.62", "5 -0.9", "6 0.28", "8 0.12", "9 0.08" } }, { 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 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 donor", "1 5 donor", "3 4 5 19 cation", "6 4 14 17 18 19 20 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 20, 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 4 } } }