PC-Compounds ::= { { id { id cid 21792527 }, 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, 43 }, element { s, o, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 7, 8, 20, 43, 20, 6, 7, 9, 17, 23, 24, 8, 10, 11, 12, 20, 25, 26, 15, 27, 14, 28, 16, 29, 14, 18, 19, 30, 16, 31, 32, 21, 22, 21, 33, 22, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 28, right 14, rtop 30, rbottom 13, 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, 43 }, conformers { { x { { -20518, 10, -4 }, { -19902, 10, -4 }, { -24145, 10, -4 }, { -24239, 10, -4 }, { 64674, 10, -4 }, { -36869, 10, -4 }, { -14506, 10, -4 }, { -3682, 10, -3 }, { -21829, 10, -4 }, { -48881, 10, -4 }, { -801, 10, -4 }, { -4875, 10, -3 }, { 23588, 10, -4 }, { 9166, 10, -4 }, { -60805, 10, -4 }, { -60727, 10, -4 }, { 50877, 10, -4 }, { 32822, 10, -4 }, { 27999, 10, -4 }, { -22154, 10, -4 }, { 46466, 10, -4 }, { 41643, 10, -4 }, { 74354, 10, -4 }, { 69357, 10, -4 }, { -12138, 10, -4 }, { -29334, 10, -4 }, { -4933, 10, -3 }, { 1748, 10, -4 }, { -48774, 10, -4 }, { 6828, 10, -4 }, { -70251, 10, -4 }, { -70124, 10, -4 }, { 29558, 10, -4 }, { 212, 10, -2 }, { 53245, 10, -4 }, { 44577, 10, -4 }, { 84618, 10, -4 }, { 72883, 10, -4 }, { 73808, 10, -4 }, { 8028, 10, -3 }, { 66552, 10, -4 }, { 6543, 10, -3 }, { -20062, 10, -4 } }, y { { -1982, 10, -3 }, { 39225, 10, -4 }, { 23465, 10, -4 }, { 352, 10, -3 }, { 1245, 10, -4 }, { -1908, 10, -4 }, { -4535, 10, -4 }, { -15038, 10, -4 }, { 17081, 10, -4 }, { 453, 10, -3 }, { -141, 10, -3 }, { -22261, 10, -4 }, { -7407, 10, -4 }, { -10445, 10, -4 }, { -2636, 10, -4 }, { -15816, 10, -4 }, { -1662, 10, -4 }, { -17661, 10, -4 }, { 5719, 10, -4 }, { 26518, 10, -4 }, { -14788, 10, -4 }, { 8593, 10, -4 }, { -9359, 10, -4 }, { 14851, 10, -4 }, { 17864, 10, -4 }, { 20125, 10, -4 }, { 14797, 10, -4 }, { 8925, 10, -4 }, { -32519, 10, -4 }, { -20876, 10, -4 }, { 214, 10, -3 }, { -21185, 10, -4 }, { -27946, 10, -4 }, { 13984, 10, -4 }, { -23109, 10, -4 }, { 18949, 10, -4 }, { -5523, 10, -4 }, { -14309, 10, -4 }, { -16775, 10, -4 }, { 1548, 10, -3 }, { 18783, 10, -4 }, { 21419, 10, -4 }, { 45621, 10, -4 } }, z { { -5018, 10, -4 }, { 352, 10, -4 }, { -15515, 10, -4 }, { 3375, 10, -4 }, { 0, 10, 0 }, { 2632, 10, -4 }, { -276, 10, -4 }, { -1907, 10, -4 }, { 7839, 10, -4 }, { 593, 10, -3 }, { -438, 10, -4 }, { -3333, 10, -4 }, { 1115, 10, -4 }, { 1502, 10, -4 }, { 4523, 10, -4 }, { -35, 10, -4 }, { 376, 10, -4 }, { -929, 10, -4 }, { 2791, 10, -4 }, { -3854, 10, -4 }, { -13, 10, -2 }, { 2421, 10, -4 }, { -1981, 10, -4 }, { 1727, 10, -4 }, { 12882, 10, -4 }, { 15191, 10, -4 }, { 9403, 10, -4 }, { -2539, 10, -4 }, { -6874, 10, -4 }, { 3514, 10, -4 }, { 6991, 10, -4 }, { -1055, 10, -4 }, { -2268, 10, -4 }, { 4632, 10, -4 }, { -2925, 10, -4 }, { 3828, 10, -4 }, { -1985, 10, -4 }, { -11645, 10, -4 }, { 6067, 10, -4 }, { 1121, 10, -4 }, { 11562, 10, -4 }, { -6115, 10, -4 }, { -7085, 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 "014C870F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 765402, 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 { 35647, 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 18337946896706239720", "10050765 1 18194402191402813618", "10411042 1 18196090170060164011", "10595046 47 18408886222651363642", "10968037 39 18410856585874258739", "11045515 52 18114176463126794085", "11101153 10 18335706087028705468", "11315181 36 18131355237078198835", "11524674 6 16200152114135182119", "11796584 16 8934997080147764020", "12107183 9 17615119993488721890", "12166972 35 17749108924106600540", "12236239 1 18413108377134841746", "12403259 415 18059845165275921312", "12788726 201 18260540105057119435", "12916748 109 18410013226306727010", "13073987 5 18335134238335102298", "13402501 40 18272651268143756354", "13533116 47 17531517707800682562", "14341114 176 18411986845082924270", "14347332 77 18337386037357769474", "14910302 57 17987535748261846607", "14933364 13 18272091608641666330", "15537594 2 13830133862925213252", "15961568 22 18409172138445300420", "16087824 20 18337953382413480349", "17844677 252 18410580544389431990", "18336668 15 18113620118801432149", "18608769 82 18341891926634868226", "19377110 9 18114453492627600858", "19489759 90 11602536529049989679", "19611394 137 18044387255739636539", "21033650 10 18120684378077928892", "21236236 1 18342176631606424377", "21267235 1 18339366361479891915", "21304253 13 18272655662729263433", "21315763 129 18410573964663227180", "21315763 28 18410011019062866938", "21315764 268 18411695513631393216", "221357 26 18341894100004306024", "2297311 6 18412831286944940639", "23402539 116 18341891913955934999", "23557571 272 18413111636592851053", "23559900 14 18270955864094638819", "283562 15 18334011654016372747", "335352 9 18413385454866634991", "34797466 226 17632585976693945260", "350125 39 18341894104025090104", "3545911 37 18343302565762255026", "4073 2 18261396714968518050", "4214541 1 18341050731409255970", "4325135 7 18342177777745526878", "469060 322 16588027866374080365", "497634 4 17988650666011191833", "5104073 3 18339634522205321402", "59755656 215 18202289091388222286", "67856867 119 18264774426961556668", "9996256 80 18411419493062428586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47606, 10, -2 }, { 1798, 10, -2 }, { 28, 10, -1 }, { 77, 10, -2 }, { 2095, 10, -2 }, { 24, 10, -1 }, { -1, 10, -1 }, { -374, 10, -2 }, { 8, 10, -1 }, { -259, 10, -2 }, { -51, 10, -2 }, { -41, 10, -2 }, { 21, 10, -2 }, { 17, 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 { 1017251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2662, 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 { 2, 5, 6, 8, 7, 3, 4, 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 { "35", "1 -0.08", "10 -0.15", "11 -0.11", "12 -0.15", "13 0.03", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.66", "21 -0.15", "22 -0.15", "23 0.37", "24 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.18", "43 0.5", "5 -0.84", "6 0.33", "7 0.33", "8 0.04", "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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 2 3 20 anion", "5 1 4 6 7 8 rings", "6 13 17 18 19 21 22 rings", "6 6 8 10 12 15 16 rings" } } }, count { heavy-atom 24, 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 1 } } }