PC-Compounds ::= { { id { id cid 169870 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 25, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 9, 26, 21, 24, 26, 6, 9, 10, 16, 7, 12, 32, 8, 15, 33, 11, 13, 34, 14, 21, 13, 35, 36, 17, 19, 20, 14, 37, 38, 39, 40, 41, 42, 18, 43, 44, 45, 46, 47, 18, 23, 48, 49, 22, 50, 51, 52, 53, 54, 25, 24, 55, 56, 24, 57, 58, 59, 60, 27, 28, 61, 62, 29, 63, 64, 30, 65, 66, 31, 67, 68, 69, 70, 71 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 10, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 5, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 19, bottom 17, below 20, parity counterclockwise, type tetrahedral } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -27757, 10, -4 }, { -42611, 10, -4 }, { 67225, 10, -4 }, { -49509, 10, -4 }, { -9899, 10, -4 }, { -3792, 10, -4 }, { 11341, 10, -4 }, { 1835, 10, -3 }, { -24876, 10, -4 }, { -3368, 10, -4 }, { 34055, 10, -4 }, { -12802, 10, -4 }, { 11967, 10, -4 }, { -26853, 10, -4 }, { 16939, 10, -4 }, { -774, 10, -3 }, { 39231, 10, -4 }, { 32011, 10, -4 }, { 40089, 10, -4 }, { 38603, 10, -4 }, { -34263, 10, -4 }, { 54998, 10, -4 }, { 49754, 10, -4 }, { 57911, 10, -4 }, { -32984, 10, -4 }, { -40578, 10, -4 }, { -41899, 10, -4 }, { -31858, 10, -4 }, { -33295, 10, -4 }, { -23357, 10, -4 }, { -2503, 10, -3 }, { -5335, 10, -4 }, { 13399, 10, -4 }, { 16198, 10, -4 }, { -5855, 10, -4 }, { -6944, 10, -4 }, { -12648, 10, -4 }, { -9725, 10, -4 }, { 15922, 10, -4 }, { 14692, 10, -4 }, { -33071, 10, -4 }, { -31171, 10, -4 }, { 14581, 10, -4 }, { 12233, 10, -4 }, { -12834, 10, -4 }, { 2804, 10, -4 }, { -11503, 10, -4 }, { 35595, 10, -4 }, { 34245, 10, -4 }, { 34984, 10, -4 }, { 38362, 10, -4 }, { 33588, 10, -4 }, { 49376, 10, -4 }, { 36598, 10, -4 }, { 60846, 10, -4 }, { 58248, 10, -4 }, { 53047, 10, -4 }, { -42682, 10, -4 }, { -2564, 10, -3 }, { -30419, 10, -4 }, { -52116, 10, -4 }, { -40711, 10, -4 }, { -33373, 10, -4 }, { -21628, 10, -4 }, { -43527, 10, -4 }, { -31609, 10, -4 }, { -13108, 10, -4 }, { -24782, 10, -4 }, { -35088, 10, -4 }, { -23365, 10, -4 }, { -17821, 10, -4 } }, y { { -1579, 10, -4 }, { -2673, 10, -3 }, { 17297, 10, -4 }, { -348, 10, -4 }, { -15569, 10, -4 }, { -3438, 10, -4 }, { -4692, 10, -4 }, { -602, 10, -3 }, { -11572, 10, -4 }, { -16251, 10, -4 }, { -6979, 10, -4 }, { -1814, 10, -4 }, { -1723, 10, -3 }, { -5664, 10, -4 }, { 7421, 10, -4 }, { -29044, 10, -4 }, { 4259, 10, -4 }, { 626, 10, -3 }, { -5499, 10, -4 }, { -20486, 10, -4 }, { -22848, 10, -4 }, { -2507, 10, -4 }, { 12065, 10, -4 }, { 9729, 10, -4 }, { -29163, 10, -4 }, { 322, 10, -3 }, { 13918, 10, -4 }, { 25323, 10, -4 }, { 32471, 10, -4 }, { 44025, 10, -4 }, { 51446, 10, -4 }, { 5575, 10, -4 }, { -13579, 10, -4 }, { 338, 10, -3 }, { -7342, 10, -4 }, { -24863, 10, -4 }, { 8446, 10, -4 }, { -8433, 10, -4 }, { -16782, 10, -4 }, { -2708, 10, -3 }, { 3319, 10, -4 }, { -12832, 10, -4 }, { 1668, 10, -3 }, { 822, 10, -3 }, { -29343, 10, -4 }, { -31161, 10, -4 }, { -37485, 10, -4 }, { 15234, 10, -4 }, { -2203, 10, -4 }, { 2668, 10, -4 }, { -14578, 10, -4 }, { -22736, 10, -4 }, { -20564, 10, -4 }, { -28803, 10, -4 }, { -10886, 10, -4 }, { -603, 10, -4 }, { 20008, 10, -4 }, { -33426, 10, -4 }, { -37224, 10, -4 }, { -21825, 10, -4 }, { 17866, 10, -4 }, { 9152, 10, -4 }, { 3252, 10, -3 }, { 21501, 10, -4 }, { 36284, 10, -4 }, { 25444, 10, -4 }, { 402, 10, -2 }, { 51064, 10, -4 }, { 55679, 10, -4 }, { 44759, 10, -4 }, { 59653, 10, -4 } }, z { { -7564, 10, -4 }, { 7216, 10, -4 }, { -10135, 10, -4 }, { 14, 10, -4 }, { 1773, 10, -4 }, { 9165, 10, -4 }, { 11319, 10, -4 }, { -256, 10, -3 }, { 2168, 10, -4 }, { -12129, 10, -4 }, { -1424, 10, -4 }, { 21375, 10, -4 }, { -11203, 10, -4 }, { 16308, 10, -4 }, { 1889, 10, -3 }, { 9203, 10, -4 }, { 7645, 10, -4 }, { 2076, 10, -3 }, { -15697, 10, -4 }, { 4555, 10, -4 }, { -942, 10, -4 }, { -15736, 10, -4 }, { 4672, 10, -4 }, { -7464, 10, -4 }, { -14539, 10, -4 }, { -7548, 10, -4 }, { -1816, 10, -3 }, { -16497, 10, -4 }, { -3025, 10, -4 }, { -1803, 10, -4 }, { 11361, 10, -4 }, { 3003, 10, -4 }, { 17379, 10, -4 }, { -7903, 10, -4 }, { -18026, 10, -4 }, { -17838, 10, -4 }, { 252, 10, -2 }, { 29549, 10, -4 }, { -21411, 10, -4 }, { -729, 10, -3 }, { 16673, 10, -4 }, { 23381, 10, -4 }, { 13485, 10, -4 }, { 28758, 10, -4 }, { 18889, 10, -4 }, { 1115, 10, -3 }, { 3342, 10, -4 }, { 25953, 10, -4 }, { 27373, 10, -4 }, { -20995, 10, -4 }, { -216, 10, -2 }, { 14019, 10, -4 }, { 6585, 10, -4 }, { -228, 10, -3 }, { -11815, 10, -4 }, { -26024, 10, -4 }, { 11289, 10, -4 }, { -17306, 10, -4 }, { -14343, 10, -4 }, { -22206, 10, -4 }, { -1772, 10, -3 }, { -27955, 10, -4 }, { -24633, 10, -4 }, { -17518, 10, -4 }, { -199, 10, -3 }, { 5209, 10, -4 }, { -2516, 10, -4 }, { -10085, 10, -4 }, { 12231, 10, -4 }, { 19867, 10, -4 }, { 12029, 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 "0002978E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854499, 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 { 45769, 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 { "10291535 26 18333455356466184705", "10670039 82 18336826390571874092", "10937287 8 17833546800283615893", "11059048 146 18053100627380382521", "11135609 149 16700065821286506798", "11524674 6 9007067846544570169", "11578080 2 18267597826787373391", "11796584 16 10951787273947936972", "12107183 9 17828755145731342618", "12236239 1 16661194966365774458", "12403259 415 18130505348364194738", "12596602 18 16732699458746526089", "12788726 201 18188201108555920715", "13583140 156 18342447166795581966", "13911987 19 17632580478260321262", "14251751 18 10807931574790059772", "14251764 38 18266737970213962796", "14347329 18 18339641136254931800", "14713325 29 18410582756081383163", "14739800 52 17822558500234771976", "15003188 33 18265895766082278294", "15163728 17 18263365793662764605", "15324884 4 17769907368052016225", "15484559 13 14823517080418610096", "15876981 60 18115590481844317055", "17349148 13 15482679000302159982", "21033648 144 17988638644856464376", "21033648 29 18200867482797959410", "21033650 10 18261694605262137406", "21133410 52 10744687713384093122", "21859007 373 18201139007053299056", "22182313 1 17846483855900813448", "22393880 68 18130783495079062358", "22907989 373 18273221871803168096", "23536364 44 17631175195300335784", "23559900 14 16987999526524751378", "3493558 16 18114470079659857956", "460360 51 18125440813233873778", "46194498 28 18126002908821099064", "469060 322 17023766528318462977", "497634 4 17774453775154364387", "508706 21 18272369737322278512", "5283173 99 18341051831153232592", "550186 7 18341611503571626941", "57527585 21 18127389191242036581", "7808743 9 18261106331770231613", "7970288 3 12390068389770992797", "9849439 229 17826503367519341453" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61449, 10, -2 }, { 1201, 10, -2 }, { 439, 10, -2 }, { 191, 10, -2 }, { 1327, 10, -2 }, { 539, 10, -2 }, { 25, 10, -2 }, { 438, 10, -2 }, { -462, 10, -2 }, { -69, 10, -1 }, { 1, 10, -1 }, { 2, 10, -1 }, { 2, 10, -1 }, { 41, 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 { 1297811, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3416, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 12, 7, 13, 11, 3, 4, 8, 2, 9, 10, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "11 0.14", "17 -0.28", "18 0.14", "2 -0.57", "21 0.45", "22 0.06", "23 -0.14", "24 0.49", "25 0.06", "26 0.66", "27 0.06", "3 -0.57", "4 -0.57", "57 0.15", "9 0.34" } }, { 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 { 88, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "4 27 28 29 30 hydrophobe", "5 5 6 9 12 14 rings", "6 11 17 19 22 23 24 rings", "6 5 6 7 8 10 13 rings", "6 7 8 11 15 17 18 rings" } } }, count { heavy-atom 31, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }