PC-Compounds ::= { { id { id cid 11233958 }, 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, 38, 39, 40, 41, 42 }, element { s, s, o, n, n, n, c, c, c, c, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 7, 11, 8, 12, 10, 7, 9, 14, 10, 12, 13, 21, 24, 8, 10, 11, 15, 16, 17, 18, 26, 27, 28, 29, 30, 19, 31, 20, 32, 21, 33, 34, 35, 36, 20, 37, 38, 22, 23, 39, 25, 40, 25, 41, 42 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 1, lbottom 4, right 8, rtop 2, rbottom 10, parity same, type planar }, planar { left 12, ltop 2, lbottom 5, right 17, rtop 33, rbottom 21, parity opposite, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 29263, 10, -4 }, { -2424, 10, -4 }, { 2982, 10, -4 }, { 28585, 10, -4 }, { -14904, 10, -4 }, { -47541, 10, -4 }, { 20347, 10, -4 }, { 6933, 10, -4 }, { 42227, 10, -4 }, { -1512, 10, -4 }, { 44548, 10, -4 }, { -17194, 10, -4 }, { -2564, 10, -3 }, { 24652, 10, -4 }, { 5314, 10, -3 }, { 57357, 10, -4 }, { -29171, 10, -4 }, { -2986, 10, -3 }, { 66091, 10, -4 }, { 68181, 10, -4 }, { -42199, 10, -4 }, { -47919, 10, -4 }, { -6023, 10, -3 }, { -59509, 10, -4 }, { -66203, 10, -4 }, { -21279, 10, -4 }, { -335, 10, -2 }, { 19948, 10, -4 }, { 20186, 10, -4 }, { 33294, 10, -4 }, { 52238, 10, -4 }, { 59023, 10, -4 }, { -29939, 10, -4 }, { -3101, 10, -3 }, { -22188, 10, -4 }, { -39136, 10, -4 }, { 74642, 10, -4 }, { 78317, 10, -4 }, { -43191, 10, -4 }, { -6516, 10, -3 }, { -63733, 10, -4 }, { -75791, 10, -4 } }, y { { 19133, 10, -4 }, { 18603, 10, -4 }, { -19301, 10, -4 }, { -7529, 10, -4 }, { -4077, 10, -4 }, { 5138, 10, -4 }, { 3707, 10, -4 }, { 4187, 10, -4 }, { -4075, 10, -4 }, { -7966, 10, -4 }, { 9807, 10, -4 }, { 9511, 10, -4 }, { -13823, 10, -4 }, { -21428, 10, -4 }, { -12689, 10, -4 }, { 15116, 10, -4 }, { 15484, 10, -4 }, { -18758, 10, -4 }, { -7432, 10, -4 }, { 636, 10, -3 }, { 8676, 10, -4 }, { 6425, 10, -4 }, { -37, 10, -4 }, { -112, 10, -3 }, { -3913, 10, -4 }, { -22634, 10, -4 }, { -11322, 10, -4 }, { -25217, 10, -4 }, { -23544, 10, -4 }, { -28128, 10, -4 }, { -23437, 10, -4 }, { 25795, 10, -4 }, { 26284, 10, -4 }, { -10797, 10, -4 }, { -25472, 10, -4 }, { -24521, 10, -4 }, { -14124, 10, -4 }, { 10247, 10, -4 }, { 9514, 10, -4 }, { -2047, 10, -4 }, { -395, 10, -3 }, { -8969, 10, -4 } }, z { { -1414, 10, -4 }, { -992, 10, -4 }, { 234, 10, -3 }, { 976, 10, -4 }, { 1185, 10, -4 }, { -11445, 10, -4 }, { 7, 10, -3 }, { 187, 10, -4 }, { 487, 10, -4 }, { 1373, 10, -4 }, { -777, 10, -4 }, { -4, 10, -4 }, { 2175, 10, -4 }, { 2252, 10, -4 }, { 111, 10, -3 }, { -1411, 10, -4 }, { -393, 10, -4 }, { -1156, 10, -3 }, { 477, 10, -4 }, { -773, 10, -4 }, { 374, 10, -4 }, { 12694, 10, -4 }, { 12919, 10, -4 }, { -1083, 10, -3 }, { 976, 10, -4 }, { 712, 10, -3 }, { 9133, 10, -4 }, { -6904, 10, -4 }, { 12045, 10, -4 }, { 2736, 10, -4 }, { 2078, 10, -4 }, { -238, 10, -3 }, { -1489, 10, -4 }, { -1894, 10, -3 }, { -15608, 10, -4 }, { -10894, 10, -4 }, { 961, 10, -4 }, { -1247, 10, -4 }, { 21957, 10, -4 }, { 22383, 10, -4 }, { -20414, 10, -4 }, { 91, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AB6AA600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1174266, 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 { 35588, 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 17822291323198745944", "10299344 5 18059858367831055541", "10906281 52 18339941380080165038", "11089746 13 17703791439638745992", "11315181 36 17775565364715460265", "11524674 6 16128655271237955391", "11578080 2 16589976128011547687", "11646440 116 18272937124372491112", "12107183 9 17620477908933634512", "12107698 1 13984663658972003671", "12166972 35 18410014346866663896", "12236239 1 18060421300610070889", "12516196 113 17917709106519731432", "12788726 201 17131559319051223497", "12838862 33 18337934758121319356", "13402501 40 18334013895556680328", "13533116 47 18059858325382743970", "13862211 1 18409728439256038432", "14170010 4 18335700563995895332", "14251764 18 18272652367549810933", "14341114 176 18408608054625410436", "14849402 71 17988644159257792280", "14856354 85 16630525159519912965", "15131766 46 15938402484371025534", "15183329 4 18413106160847067734", "15196674 1 18410011061743241642", "15419008 47 17095237029996219277", "15849732 13 17894349990434737567", "18608769 82 18262521506731333875", "19489759 90 16056883528996247171", "21033648 29 17822274799900649245", "21236236 1 18340206401121995859", "21267235 1 18409736144432609672", "21521721 280 18342741844849394512", "21623969 137 18334585632918315483", "23035841 295 18131069333293626524", "23198884 109 17132119039373873235", "23402539 116 18341608252634830638", "23522609 53 18128845042788794505", "23536379 177 16272212972252944616", "23559900 14 18270390723777059336", "29717793 49 17632302276781646660", "3004659 81 18334295354097209800", "335352 9 18409451389319417926", "34797466 226 17275109453278375380", "350125 39 18410575093416907640", "3545911 37 18409449189283429088", "397830 11 16589168197070746624", "4073 2 18041284378428574442", "4325135 7 18343300362475531477", "4340502 62 16805040714152823746", "5104073 3 18339358669182552226", "542803 24 17346598564690351369", "59755656 215 18333732395021324918", "59755656 520 17313099782745578291", "9996256 80 18413388748041057311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50137, 10, -2 }, { 1778, 10, -2 }, { 198, 10, -2 }, { 9, 10, -1 }, { 227, 10, -2 }, { 24, 10, -2 }, { 0, 10, 0 }, { -42, 10, -2 }, { -38, 10, -2 }, { 104, 10, -2 }, { 11, 10, -2 }, { -134, 10, -2 }, { 4, 10, -2 }, { -56, 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 { 1080978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2781, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "10 0.62", "11 0.1", "12 0.21", "13 0.3", "14 0.37", "15 -0.15", "16 -0.15", "17 -0.18", "19 -0.15", "2 -0.2", "20 -0.15", "21 0.34", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.47", "6 -0.62", "7 0.2", "8 0.12", "9 0.1" } }, { 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 { 24, 10, -1 } }, { 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 { "7", "1 3 acceptor", "1 4 cation", "1 6 acceptor", "5 1 4 7 9 11 rings", "5 2 5 8 10 12 rings", "6 6 21 22 23 24 25 rings", "6 9 11 15 16 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }