PC-Compounds ::= { { id { id cid 100633 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 5, 9, 8, 16, 11, 22, 10, 6, 7, 10, 12, 8, 15, 13, 11, 14, 11, 13, 23, 24, 17, 18, 16, 25, 26, 19, 27, 20, 28, 21, 29, 21, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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 { { 394, 10, -4 }, { 46242, 10, -4 }, { -20523, 10, -4 }, { 5334, 10, -4 }, { 13048, 10, -4 }, { 15448, 10, -4 }, { 24086, 10, -4 }, { 36878, 10, -4 }, { -10435, 10, -4 }, { 3922, 10, -4 }, { -9513, 10, -4 }, { 28477, 10, -4 }, { 3955, 10, -3 }, { -23378, 10, -4 }, { 25934, 10, -4 }, { 39517, 10, -4 }, { -2964, 10, -3 }, { -29375, 10, -4 }, { -41887, 10, -4 }, { -41621, 10, -4 }, { -47877, 10, -4 }, { -24583, 10, -4 }, { 30241, 10, -4 }, { 49678, 10, -4 }, { 18292, 10, -4 }, { 45668, 10, -4 }, { -25052, 10, -4 }, { -24617, 10, -4 }, { -46745, 10, -4 }, { -46285, 10, -4 }, { -57408, 10, -4 }, { -16789, 10, -4 }, { -27334, 10, -4 }, { -33419, 10, -4 } }, y { { -6862, 10, -4 }, { -14644, 10, -4 }, { 23393, 10, -4 }, { 33516, 10, -4 }, { -1538, 10, -4 }, { 1224, 10, -3 }, { -10242, 10, -4 }, { -4778, 10, -4 }, { 1722, 10, -4 }, { 21377, 10, -4 }, { 15118, 10, -4 }, { 17374, 10, -4 }, { 8871, 10, -4 }, { -5322, 10, -4 }, { -24303, 10, -4 }, { -26426, 10, -4 }, { -7962, 10, -4 }, { -9364, 10, -4 }, { -14635, 10, -4 }, { -16037, 10, -4 }, { -18672, 10, -4 }, { 27173, 10, -4 }, { 28085, 10, -4 }, { 12725, 10, -4 }, { -31939, 10, -4 }, { -35277, 10, -4 }, { -4996, 10, -4 }, { -7388, 10, -4 }, { -16711, 10, -4 }, { -19185, 10, -4 }, { -23875, 10, -4 }, { 33026, 10, -4 }, { 18639, 10, -4 }, { 3356, 10, -3 } }, z { { 175, 10, -4 }, { -1197, 10, -4 }, { 2304, 10, -4 }, { 2608, 10, -4 }, { 291, 10, -4 }, { 1139, 10, -4 }, { -485, 10, -4 }, { -374, 10, -4 }, { 1033, 10, -4 }, { 1917, 10, -4 }, { 1798, 10, -4 }, { 1229, 10, -4 }, { 467, 10, -4 }, { 767, 10, -4 }, { -1435, 10, -4 }, { -1838, 10, -4 }, { -11419, 10, -4 }, { 12698, 10, -4 }, { -11673, 10, -4 }, { 12445, 10, -4 }, { 259, 10, -4 }, { -10712, 10, -4 }, { 1888, 10, -4 }, { 525, 10, -4 }, { -1785, 10, -4 }, { -2533, 10, -4 }, { -20819, 10, -4 }, { 22274, 10, -4 }, { -21161, 10, -4 }, { 21734, 10, -4 }, { 61, 10, -4 }, { -15719, 10, -4 }, { -16945, 10, -4 }, { -9759, 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 "0001891900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 657037, 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 { 40732, 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 { "10616163 171 18197216949538295894", "10967382 1 18267585882857628778", "1100329 8 17396409521163184203", "11578080 2 17488437807221741969", "12107183 9 18199202706783252067", "12236239 1 17559684013376064555", "12363563 72 18409454673756569898", "12553582 1 18341614853693914630", "13140716 1 18269276764042537576", "13533116 47 18127414673504341379", "13544653 18 18408888459791209175", "13690498 29 18196108663561451134", "13911987 19 17684944882631673596", "14223421 5 18409446986018064264", "14767858 380 18264226828175702662", "14790565 3 17617386524576703124", "14863182 85 18338803433159166590", "15042514 8 18123475981628226953", "15196674 1 18411700975985274696", "15375462 189 18060142088790897099", "15475509 84 17916604058837607745", "16945 1 18267021845924391512", "17357779 13 18262225716427749813", "17492 89 18339360756278941494", "1813 80 18200329782809565383", "200 152 18271804653007162995", "20645477 70 18191015910147451435", "21033650 10 16081360796297051796", "21267235 1 18412553110988760790", "21279426 13 18335413514346475893", "21307412 95 17552928321460723174", "21478907 32 18411136909836436521", "21641784 216 18114479923798779732", "221490 88 18410013217521438132", "22182313 1 18267846398114951232", "2255824 54 18126007315009093348", "23175994 123 18114464569648664119", "2334 1 18411138022000896576", "23559900 14 18124024642863679970", "2748010 2 18340480089085407700", "2871803 45 18334573555454500066", "312423 11 18339093622123399670", "335352 9 17979073778194585804", "3421961 26 18339926042651581507", "46194498 28 17533489282567741399", "463206 1 18268427013084316351", "5104073 3 18341326679164003634", "59682541 52 18124849478701482375", "7288768 16 15619710223885959536", "7970288 3 18412543201914549527", "9709674 26 18407760330733107842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 908, 10, -2 }, { 335, 10, -2 }, { 95, 10, -2 }, { 122, 10, -2 }, { 155, 10, -2 }, { 1, 10, -2 }, { -674, 10, -2 }, { 32, 10, -2 }, { -63, 10, -2 }, { 2, 10, -1 }, { 111, 10, -2 }, { -15, 10, -2 }, { 67, 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 { 972544, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2254, 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, 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 0.47", "11 0.09", "12 -0.15", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.57", "5 0.08", "6 0.09", "8 0.14", "9 0.05" } }, { 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 { 2, 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 acceptor", "1 4 acceptor", "5 2 7 8 15 16 rings", "6 1 5 6 9 10 11 rings", "6 14 17 18 19 20 21 rings", "6 5 6 7 8 12 13 rings" } } }, count { heavy-atom 22, 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 } } }