PC-Compounds ::= { { id { id cid 65182 }, 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 { o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 6, 13, 18, 5, 9, 10, 7, 8, 11, 14, 8, 11, 12, 13, 16, 19, 25, 26, 20, 27, 28, 29, 15, 21, 17, 16, 30, 18, 22, 31, 18, 32, 33, 34, 35, 36, 37, 38, 23, 39, 24, 40, 24, 41, 42 }, order { single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 1802, 10, -4 }, { -4348, 10, -3 }, { 47706, 10, -4 }, { -6813, 10, -4 }, { 33997, 10, -4 }, { 10837, 10, -4 }, { -15554, 10, -4 }, { 6746, 10, -4 }, { 57776, 10, -4 }, { 51906, 10, -4 }, { 24384, 10, -4 }, { -30043, 10, -4 }, { -11663, 10, -4 }, { 30057, 10, -4 }, { -39543, 10, -4 }, { 16491, 10, -4 }, { -20865, 10, -4 }, { -35342, 10, -4 }, { 61305, 10, -4 }, { 53105, 10, -4 }, { -34304, 10, -4 }, { -53207, 10, -4 }, { -47932, 10, -4 }, { -57365, 10, -4 }, { 66911, 10, -4 }, { 55191, 10, -4 }, { 61857, 10, -4 }, { 45704, 10, -4 }, { 26807, 10, -4 }, { 36996, 10, -4 }, { 1356, 10, -3 }, { -17932, 10, -4 }, { 64835, 10, -4 }, { 52708, 10, -4 }, { 69266, 10, -4 }, { 43477, 10, -4 }, { 60126, 10, -4 }, { 56756, 10, -4 }, { -27208, 10, -4 }, { -60749, 10, -4 }, { -51183, 10, -4 }, { -67963, 10, -4 } }, y { { -14603, 10, -4 }, { -2717, 10, -3 }, { -946, 10, -4 }, { 12564, 10, -4 }, { 2353, 10, -4 }, { -4326, 10, -4 }, { 3029, 10, -4 }, { 8972, 10, -4 }, { 9416, 10, -4 }, { -14729, 10, -4 }, { -7673, 10, -4 }, { 6168, 10, -4 }, { -11276, 10, -4 }, { 15653, 10, -4 }, { -402, 10, -3 }, { 18946, 10, -4 }, { -20895, 10, -4 }, { -1807, 10, -3 }, { 14804, 10, -4 }, { -21414, 10, -4 }, { 19449, 10, -4 }, { -965, 10, -4 }, { 22459, 10, -4 }, { 12272, 10, -4 }, { 5058, 10, -4 }, { 17391, 10, -4 }, { -14927, 10, -4 }, { -20503, 10, -4 }, { -18199, 10, -4 }, { 2395, 10, -3 }, { 29365, 10, -4 }, { -31289, 10, -4 }, { 6831, 10, -4 }, { 19561, 10, -4 }, { 22274, 10, -4 }, { -21837, 10, -4 }, { -16053, 10, -4 }, { -31668, 10, -4 }, { 27631, 10, -4 }, { -8743, 10, -4 }, { 32768, 10, -4 }, { 1464, 10, -3 } }, z { { 1527, 10, -4 }, { 3024, 10, -4 }, { -104, 10, -4 }, { -1315, 10, -4 }, { -393, 10, -4 }, { 403, 10, -4 }, { -273, 10, -4 }, { -988, 10, -4 }, { -1245, 10, -4 }, { 148, 10, -3 }, { 706, 10, -4 }, { -547, 10, -4 }, { 1226, 10, -4 }, { -1785, 10, -4 }, { 563, 10, -4 }, { -2081, 10, -4 }, { 2276, 10, -4 }, { 203, 10, -3 }, { 12484, 10, -4 }, { -12081, 10, -4 }, { -1927, 10, -4 }, { 294, 10, -4 }, { -2191, 10, -4 }, { -1083, 10, -4 }, { -5512, 10, -4 }, { -8283, 10, -4 }, { 6125, 10, -4 }, { 841, 10, -3 }, { 1634, 10, -4 }, { -2507, 10, -4 }, { -3132, 10, -4 }, { 3364, 10, -4 }, { 19112, 10, -4 }, { 17308, 10, -4 }, { 11678, 10, -4 }, { -17267, 10, -4 }, { -18555, 10, -4 }, { -10927, 10, -4 }, { -2815, 10, -4 }, { 1142, 10, -4 }, { -3263, 10, -4 }, { -1291, 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 "0000FE9E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 799649, 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 { 40688, 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 18259984907335512072", "10411042 1 17904484348903596515", "10835480 77 18343014502274492664", "11578080 2 13900812634959336249", "12107183 9 17901376793053961736", "12236239 1 17989203720502432981", "12403259 226 18268427017964514713", "12403259 415 18130503140777307104", "12616971 3 16660646275861375374", "12838862 33 18263063488965684685", "13073987 5 18335699464225649082", "13533116 47 17774721970551098994", "13583140 156 17702940456309201528", "14341114 176 18410860944812149713", "14420673 8 18336268920849100506", "14790565 3 18334580144045127932", "15042514 8 18263369260598782139", "15183329 4 18336265656668193590", "15196674 1 18409449210562976358", "15788980 27 18187369826204420074", "17492 89 18191872429737566219", "17844677 252 18410582794503954114", "1813 80 17022621975046335764", "200 152 17917710214647238475", "21033648 29 17917133005465815736", "21065198 57 18338799025736724024", "21130935 74 18273498961607804203", "21236236 1 18410854387003704687", "21267235 1 18335710451047241707", "21279426 13 18339081484456131102", "21421861 104 17677318404352277858", "21859007 373 17896300442300655229", "2215653 11 18272371936608856270", "23402539 116 18413102870833638349", "23559900 14 18341607148596627185", "3004659 81 18261679182340467510", "335352 9 18409168775300713117", "34797466 226 17561370608130578356", "34934 24 18409162195120872842", "350125 39 18336830891607688781", "3545911 37 18410856551545896049", "404807 14 16763686732859834646", "4073 2 18187368770233484850", "4214541 1 18409167714412310949", "5104073 3 18411136931226669906", "5283173 99 18410573951055957192", "559249 180 18335980882993264275", "59755656 215 18337392617305449127", "59755656 520 16732702757829938659", "6138700 20 18265337201201373630", "633830 44 17385725841295054272", "67856867 119 18116996783118720012", "7226269 152 18131352964961689993", "9709674 26 18264213671783915635", "9995097 60 18341894108441253140" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47221, 10, -2 }, { 1496, 10, -2 }, { 258, 10, -2 }, { 75, 10, -2 }, { 768, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { -153, 10, -2 }, { -37, 10, -2 }, { -97, 10, -2 }, { 6, 10, -2 }, { 71, 10, -2 }, { 3, 10, -2 }, { 138, 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 { 1046279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2501, 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 { 3, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.16", "10 0.37", "11 -0.15", "12 0.09", "13 0.09", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.14", "18 0.47", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "5 0.1", "6 0.08", "7 0.35", "8 0.18", "9 0.37" } }, { 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 { 3, 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 2 acceptor", "1 3 cation", "1 4 acceptor", "6 1 4 6 7 8 13 rings", "6 12 15 21 22 23 24 rings", "6 5 6 8 11 14 16 rings", "6 7 12 13 15 17 18 rings" } } }, count { heavy-atom 24, 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 } } }