PC-Compounds ::= { { id { id cid 6036769 }, 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 { f, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 18, 5, 8, 9, 19, 32, 23, 6, 24, 25, 18, 26, 27, 10, 11, 14, 12, 13, 16, 17, 12, 28, 13, 29, 30, 31, 19, 23, 20, 21, 22, 20, 33, 21, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, triple, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 23, right 19, rtop 37, rbottom 3, 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 { { 75158, 10, -4 }, { 47578, 10, -4 }, { -29207, 10, -4 }, { -11396, 10, -4 }, { 52862, 10, -4 }, { 63631, 10, -4 }, { 8089, 10, -4 }, { 3463, 10, -3 }, { -39262, 10, -4 }, { 15794, 10, -4 }, { 13654, 10, -4 }, { 29065, 10, -4 }, { 26926, 10, -4 }, { -5746, 10, -4 }, { -59324, 10, -4 }, { -52658, 10, -4 }, { -35987, 10, -4 }, { 69624, 10, -4 }, { -15787, 10, -4 }, { -6266, 10, -3 }, { -45988, 10, -4 }, { -70018, 10, -4 }, { -8979, 10, -4 }, { 45113, 10, -4 }, { 57119, 10, -4 }, { 71508, 10, -4 }, { 59471, 10, -4 }, { 11622, 10, -4 }, { 7785, 10, -4 }, { 34791, 10, -4 }, { 31208, 10, -4 }, { -32393, 10, -4 }, { -5541, 10, -3 }, { -25835, 10, -4 }, { 77508, 10, -4 }, { 62054, 10, -4 }, { -12753, 10, -4 }, { -73012, 10, -4 }, { -43272, 10, -4 }, { -71698, 10, -4 }, { -79437, 10, -4 }, { -67288, 10, -4 } }, y { { 21466, 10, -4 }, { -1696, 10, -4 }, { -9393, 10, -4 }, { -41724, 10, -4 }, { 8291, 10, -4 }, { 16088, 10, -4 }, { -13005, 10, -4 }, { -5401, 10, -4 }, { 347, 10, -4 }, { -8642, 10, -4 }, { -13565, 10, -4 }, { -484, 10, -3 }, { -9764, 10, -4 }, { -16975, 10, -4 }, { 19784, 10, -4 }, { -3149, 10, -4 }, { 1365, 10, -3 }, { 27036, 10, -4 }, { -787, 10, -3 }, { 654, 10, -3 }, { 2334, 10, -3 }, { 30142, 10, -4 }, { -30658, 10, -4 }, { 1541, 10, -3 }, { 3408, 10, -4 }, { 9125, 10, -4 }, { 20379, 10, -4 }, { -8207, 10, -4 }, { -16943, 10, -4 }, { -177, 10, -3 }, { -10221, 10, -4 }, { -18785, 10, -4 }, { -13432, 10, -4 }, { 17069, 10, -4 }, { 32372, 10, -4 }, { 34243, 10, -4 }, { 2275, 10, -4 }, { 365, 10, -3 }, { 33632, 10, -4 }, { 34639, 10, -4 }, { 25812, 10, -4 }, { 3806, 10, -3 } }, z { { 13917, 10, -4 }, { -7101, 10, -4 }, { 1832, 10, -4 }, { 6631, 10, -4 }, { 1614, 10, -4 }, { -5797, 10, -4 }, { -1149, 10, -4 }, { -5148, 10, -4 }, { 1023, 10, -4 }, { 9629, 10, -4 }, { -13927, 10, -4 }, { 7629, 10, -4 }, { -15926, 10, -4 }, { 941, 10, -4 }, { -608, 10, -4 }, { 3038, 10, -4 }, { -1815, 10, -4 }, { 282, 10, -3 }, { 178, 10, -4 }, { 2224, 10, -4 }, { -2627, 10, -4 }, { -1475, 10, -4 }, { 4099, 10, -4 }, { 4745, 10, -4 }, { 10456, 10, -4 }, { -8917, 10, -4 }, { -14987, 10, -4 }, { 19664, 10, -4 }, { -22435, 10, -4 }, { 1633, 10, -3 }, { -25902, 10, -4 }, { 3964, 10, -4 }, { 5256, 10, -4 }, { -3476, 10, -4 }, { -2564, 10, -4 }, { 6048, 10, -4 }, { -2142, 10, -4 }, { 3835, 10, -4 }, { -482, 10, -3 }, { 8361, 10, -4 }, { -501, 10, -3 }, { -8534, 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 "005C1D2100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 708933, 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 { 30446, 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 { "12107183 9 18261100830603096938", "12342043 65 11097848619143252478", "12403259 118 17604446183693230527", "12760667 363 7925638782286872691", "12895836 83 18410009953124903419", "12895837 130 18271525390002004813", "13402501 40 18412263934566261945", "13668630 136 11743831452873938469", "13673619 4 10881396535132136294", "13911987 19 16701749340623136318", "13955234 65 17828209796775745203", "14123256 34 9295287248448127212", "14251764 30 9223228537808048156", "14347332 77 11095900232772157878", "14598715 104 18058720442469978760", "14739800 52 18334566928578360744", "16126227 98 18411422834425633313", "1768 4 18272099305402753801", "20281389 69 18407760339718557840", "21033648 29 18335426763529254027", "21095086 4 10809613789137465152", "21267235 1 10375866390496401085", "21424621 283 18408887330019663979", "21756936 100 18338230565435694783", "23522609 53 17242183560051810764", "25122255 55 9079117782207435764", "270888 7 18410291393689205749", "2748736 6 18410005524766142836", "2838139 119 18270675497879334388", "2916195 48 18411421713080394831", "3472631 163 18410294713577398748", "44249763 50 17702653501597864420", "465052 167 11025801994245829522", "5104073 3 17821726143872507562", "59682541 35 18260843605253930001", "59682541 52 16916795011569906582", "5969126 39 17983292922238916175", "6327066 14 18410853257137019333", "636775 72 18268425922885517656", "636775 8 11314572197070565480", "67856867 119 17972880264072351315", "77188 2 17183622092539455539", "7808743 9 18408602595178606426", "9981440 41 18114192900056540851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45022, 10, -2 }, { 1952, 10, -2 }, { 365, 10, -2 }, { 102, 10, -2 }, { 677, 10, -2 }, { 96, 10, -2 }, { 15, 10, -2 }, { -2517, 10, -2 }, { -174, 10, -2 }, { -72, 10, -2 }, { -62, 10, -2 }, { 122, 10, -2 }, { 16, 10, -2 }, { 16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 945509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2522, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 55, 81, 49, 67, 59, 41, 21, 63, 30, 2, 94, 15, 5, 44, 68, 72, 43, 19, 57, 28, 38, 78, 20, 92, 82, 6, 90, 88, 22, 9, 64, 71, 42, 91, 24, 85, 12, 47, 61, 40, 73, 18, 70, 46, 17, 80, 52, 58, 26, 86, 53, 62, 25, 14, 31, 93, 11, 75, 4, 34, 83, 77, 23, 66, 39, 84, 45, 65, 37, 7, 60, 32, 95, 35, 56, 76, 50, 8, 69, 79, 89, 16, 74, 13, 87, 10, 29, 27, 48, 3, 33, 36, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.04", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.34", "19 -0.05", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.49", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "5 0.28", "7 0.03", "8 0.08", "9 0.1" } }, { 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 { 7, 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 cation", "1 3 donor", "1 4 acceptor", "6 7 8 10 11 12 13 rings", "6 9 15 16 17 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }