PC-Compounds ::= { { id { id cid 2125057 }, 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 }, element { cl, s, s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18 }, aid2 { 17, 8, 12, 12, 14, 9, 9, 10, 21, 11, 12, 10, 18, 9, 19, 20, 13, 14, 15, 16, 22, 23, 24, 25, 26, 17, 27, 18, 28 }, order { single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 69405, 10, -4 }, { -18711, 10, -4 }, { -47336, 10, -4 }, { 6756, 10, -4 }, { 11315, 10, -4 }, { -39014, 10, -4 }, { 31204, 10, -4 }, { -11516, 10, -4 }, { 3158, 10, -4 }, { 25234, 10, -4 }, { -52454, 10, -4 }, { -354, 10, -2 }, { 32043, 10, -4 }, { -58676, 10, -4 }, { -589, 10, -2 }, { 45868, 10, -4 }, { 5237, 10, -3 }, { 44653, 10, -4 }, { -16432, 10, -4 }, { -12675, 10, -4 }, { 6819, 10, -4 }, { 27725, 10, -4 }, { -68995, 10, -4 }, { -51781, 10, -4 }, { -62891, 10, -4 }, { -6714, 10, -3 }, { 51463, 10, -4 }, { 4913, 10, -3 } }, y { { 4365, 10, -4 }, { -3914, 10, -4 }, { 3003, 10, -4 }, { -21114, 10, -4 }, { 1949, 10, -4 }, { 447, 10, -4 }, { 14685, 10, -4 }, { -6006, 10, -4 }, { -942, 10, -3 }, { 2556, 10, -4 }, { 3601, 10, -4 }, { -97, 10, -4 }, { -9424, 10, -4 }, { 5365, 10, -4 }, { 4795, 10, -4 }, { -8926, 10, -4 }, { 3365, 10, -4 }, { 14773, 10, -4 }, { -14205, 10, -4 }, { 3137, 10, -4 }, { 11021, 10, -4 }, { -19294, 10, -4 }, { 7846, 10, -4 }, { 2801, 10, -4 }, { 14885, 10, -4 }, { -2352, 10, -4 }, { -18172, 10, -4 }, { 24665, 10, -4 } }, z { { -2597, 10, -4 }, { -11615, 10, -4 }, { -1903, 10, -3 }, { 2284, 10, -4 }, { 3239, 10, -4 }, { 5311, 10, -4 }, { 199, 10, -3 }, { 4853, 10, -4 }, { 3372, 10, -4 }, { 1853, 10, -4 }, { 5797, 10, -4 }, { -7227, 10, -4 }, { 407, 10, -4 }, { -6383, 10, -4 }, { 19026, 10, -4 }, { -989, 10, -4 }, { -896, 10, -4 }, { 608, 10, -4 }, { 10196, 10, -4 }, { 10766, 10, -4 }, { 4193, 10, -4 }, { 236, 10, -4 }, { -8426, 10, -4 }, { 271, 10, -2 }, { 20463, 10, -4 }, { 19954, 10, -4 }, { -2141, 10, -4 }, { 759, 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 "00206D0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 351059, 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 { "10 15 17240203265767410144", "10354089 29 14345792752116031244", "10613725 11 17275386508005302942", "106641 1 14129347325351787748", "10670039 82 16558751175062684241", "10730089 173 17203334381825052041", "10803635 8 14549017684921602789", "11089746 13 17704069620813351440", "11315181 36 13326854456787805155", "11796584 16 15195286434846321140", "12091667 2 17458341953291649671", "12236239 1 17632578231934266291", "12516196 113 8646768897838013414", "12730499 353 18113622266126921706", "12916748 109 18040153994290784420", "13167372 99 18201443519195205760", "13533116 47 17917148300372324898", "13631057 29 18269264842005238247", "13964095 4 15626229004503224985", "14251752 14 15913331264581795468", "15183329 4 17632293462670089149", "15716309 27 11963387440323248853", "17834072 8 18272931635303585390", "17857418 61 11458423548597496589", "17870717 6 14189578555183731165", "18222031 100 8646772192478816970", "19489759 90 14979959172773833853", "20281389 69 17676202490154720516", "20374829 77 13902187093070672247", "20645477 56 17967245416459472007", "20645477 70 18341050723110095430", "21033648 29 17895739773354376989", "21236236 1 18335983185713361691", "220451 1 16917068845615499007", "22224240 67 17822012025786109995", "23081809 10 17703504428502048463", "23198884 109 17346878966283791383", "23402539 116 16558747910323049297", "23402655 69 18201997768051105414", "23536379 177 16845574209972921942", "23557571 272 16588302714474755127", "23559900 14 13470395678335164307", "29717793 49 16988571208420842284", "3004659 81 15770055038786322914", "3545911 37 18187083966361577306", "4340502 62 16298102078037068386", "5104073 3 18263072392147488194", "542803 24 17989205940931686867", "59682541 35 17240493549970101601", "59755656 520 18408041831416786443", "7495541 125 15357705209737259157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35919, 10, -2 }, { 1775, 10, -2 }, { 127, 10, -2 }, { 126, 10, -2 }, { 204, 10, -2 }, { 4, 10, -2 }, { -21, 10, -2 }, { -73, 10, -2 }, { 524, 10, -2 }, { -288, 10, -2 }, { 16, 10, -2 }, { 122, 10, -2 }, { -4, 10, -2 }, { -28, 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 { 719567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 214, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 61, 55, 20, 41, 109, 105, 120, 75, 47, 44, 107, 48, 82, 31, 63, 136, 64, 148, 73, 106, 74, 112, 21, 147, 50, 114, 6, 51, 13, 46, 138, 23, 110, 86, 32, 37, 89, 87, 65, 52, 71, 145, 30, 95, 68, 5, 17, 91, 22, 45, 58, 104, 78, 119, 84, 69, 38, 70, 54, 140, 121, 18, 27, 123, 28, 35, 3, 2, 14, 132, 10, 103, 85, 66, 143, 122, 24, 29, 60, 80, 111, 19, 43, 115, 133, 8, 90, 113, 77, 127, 142, 59, 16, 118, 97, 102, 9, 92, 134, 12, 126, 146, 62, 40, 49, 128, 88, 79, 129, 11, 25, 137, 108, 135, 101, 116, 4, 26, 131, 81, 130, 117, 141, 98, 144, 36, 7, 83, 93, 42, 34, 125, 39, 33, 139, 15, 100, 57, 72, 56, 99, 124, 96, 76, 53, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 0.43", "11 0.05", "12 0.43", "13 -0.15", "14 -0.11", "15 0.18", "16 -0.15", "17 0.18", "18 0.16", "2 -0.29", "21 0.37", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "3 -0.08", "4 -0.57", "5 -0.55", "6 -0.57", "7 -0.62", "8 0.29", "9 0.57" } }, { 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 { 5, 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 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 6 11 12 14 rings", "6 7 10 13 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }