PC-Compound ::= { id { id cid 599290 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 12, 10, 12, 9, 10, 24, 7, 8, 11, 8, 10, 12, 14, 22, 15, 16, 19, 23, 17, 18, 21, 20, 25, 17, 26, 18, 27, 28, 29, 20, 30, 31, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { 25976, 10, -4 }, { -6821, 10, -4 }, { 3951, 10, -4 }, { -13852, 10, -4 }, { 32485, 10, -4 }, { 9121, 10, -4 }, { 35897, 10, -4 }, { 18504, 10, -4 }, { -2775, 10, -3 }, { -469, 10, -3 }, { 42608, 10, -4 }, { 1252, 10, -3 }, { -55453, 10, -4 }, { 491, 10, -2 }, { -33542, 10, -4 }, { -35767, 10, -4 }, { -47409, 10, -4 }, { -49633, 10, -4 }, { 55899, 10, -4 }, { 59133, 10, -4 }, { -70278, 10, -4 }, { 16173, 10, -4 }, { 40308, 10, -4 }, { -10432, 10, -4 }, { 51597, 10, -4 }, { -28107, 10, -4 }, { -31362, 10, -4 }, { -51842, 10, -4 }, { -55797, 10, -4 }, { 63747, 10, -4 }, { 6948, 10, -3 }, { -74603, 10, -4 }, { -73097, 10, -4 }, { -74721, 10, -4 } }, y { { -16225, 10, -4 }, { 17767, 10, -4 }, { -21317, 10, -4 }, { -3212, 10, -4 }, { 6849, 10, -4 }, { 1485, 10, -4 }, { -6555, 10, -4 }, { 10716, 10, -4 }, { -1726, 10, -4 }, { 6366, 10, -4 }, { 16143, 10, -4 }, { -1283, 10, -3 }, { 1247, 10, -4 }, { -10914, 10, -4 }, { 10274, 10, -4 }, { -12244, 10, -4 }, { 11762, 10, -4 }, { -10756, 10, -4 }, { 11919, 10, -4 }, { -1581, 10, -4 }, { 2834, 10, -4 }, { 21239, 10, -4 }, { 26697, 10, -4 }, { -12187, 10, -4 }, { -21412, 10, -4 }, { 18908, 10, -4 }, { -21652, 10, -4 }, { 2115, 10, -3 }, { -19029, 10, -4 }, { 19172, 10, -4 }, { -4796, 10, -4 }, { -303, 10, -4 }, { 1325, 10, -3 }, { -3178, 10, -4 } }, z { { -2796, 10, -4 }, { -7301, 10, -4 }, { -612, 10, -3 }, { 898, 10, -4 }, { 1236, 10, -4 }, { -2274, 10, -4 }, { -26, 10, -3 }, { 137, 10, -4 }, { 1211, 10, -4 }, { -3215, 10, -4 }, { 3748, 10, -4 }, { -39, 10, -2 }, { 1832, 10, -4 }, { 672, 10, -4 }, { -2868, 10, -4 }, { 56, 10, -2 }, { -2556, 10, -4 }, { 591, 10, -3 }, { 4712, 10, -4 }, { 3175, 10, -4 }, { 216, 10, -3 }, { 144, 10, -3 }, { 4975, 10, -4 }, { 4237, 10, -4 }, { -522, 10, -4 }, { -6405, 10, -4 }, { 8798, 10, -4 }, { -5774, 10, -4 }, { 933, 10, -3 }, { 6664, 10, -4 }, { 3934, 10, -4 }, { -7392, 10, -4 }, { 4039, 10, -4 }, { 10167, 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 "000924FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 728856, 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 { 35549, 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 18337099164635718912", "10411042 1 17909834237503337814", "11045977 3 18408888464133681866", "11089746 13 17418370307607272513", "12107183 9 17621324537261071737", "12236239 1 17275102825568357023", "12516196 113 18273495684784815961", "13073987 5 18114744820528066633", "13167372 99 18059298660372663129", "13402501 40 18408603660620516201", "13533116 47 17060061398023123166", "1420 363 18335423460651872029", "14251764 18 18413393146820596689", "14341114 176 18409735062153780601", "15196674 1 18410293618281597102", "15475509 35 17096066010893101416", "15788980 27 17603589633827471513", "17844677 252 18408891723824474893", "1813 80 16877664552004112021", "19141452 34 18410012173886927671", "19489759 90 17240199924409408933", "200 152 18059853948404796449", "20645477 70 18272371919239362254", "21033648 29 18200295684906466641", "21130935 74 18413393120724479627", "21267235 1 18339644443891140670", "21682296 61 17915751873075683526", "22224240 67 18272364299824817634", "23402539 116 18186798101965187463", "23557571 272 17604148129810364077", "23559900 14 18338792420742194073", "239999 70 18412831261813739334", "26918003 58 18410857668168613603", "335352 9 18342176674935840822", "33824 294 18410293575685813234", "34797466 226 17418100931131526005", "350125 39 18411138043887436572", "3545911 37 18410293605845140089", "4073 2 18041285460132650602", "4214541 1 18335702719958532701", "42630746 31 18131354090142543686", "4340502 62 18343300375249643886", "465052 167 18260268542917863338", "474229 33 18412825797903019766", "5104073 3 18337671897479882465", "5283173 99 18042116575339258477", "542803 24 16630528431852183161", "59755656 215 18340492179755904430", "67856867 119 18115594892897627013", "9999458 23 18187645830231526942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 1586, 10, -2 }, { 171, 10, -2 }, { 72, 10, -2 }, { 8, 10, 0 }, { 2, 10, -1 }, { 1, 10, -2 }, { -156, 10, -2 }, { 285, 10, -2 }, { -72, 10, -2 }, { -14, 10, -2 }, { 6, 10, -2 }, { 1, 10, -2 }, { 76, 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 { 903046, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2188, 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 { 1, 5, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.23", "10 0.62", "11 -0.15", "12 0.71", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.55", "5 0.03", "6 0.03", "7 0.08", "8 -0.18", "9 0.12" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 anion", "6 1 5 6 7 8 12 rings", "6 5 7 11 14 19 20 rings", "6 9 13 15 16 17 18 rings" } } }, count { heavy-atom 21, 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 2 } }