PC-Compounds ::= { { id { id cid 168912 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 5, 7, 13, 10, 20, 37, 4, 6, 9, 5, 11, 12, 10, 21, 22, 8, 14, 9, 15, 23, 24, 25, 16, 26, 17, 27, 28, 29, 30, 18, 31, 19, 32, 17, 33, 34, 19, 35, 36, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 10773, 10, -4 }, { -42634, 10, -4 }, { -779, 10, -3 }, { -8296, 10, -4 }, { 123, 10, -4 }, { -20935, 10, -4 }, { 20685, 10, -4 }, { 173, 10, -2 }, { 3499, 10, -4 }, { -30044, 10, -4 }, { -18225, 10, -4 }, { -2023, 10, -4 }, { 13876, 10, -4 }, { 34415, 10, -4 }, { 27454, 10, -4 }, { -20019, 10, -4 }, { -11947, 10, -4 }, { 44388, 10, -4 }, { 40902, 10, -4 }, { -51501, 10, -4 }, { -25734, 10, -4 }, { -19256, 10, -4 }, { 2688, 10, -4 }, { -32134, 10, -4 }, { -25148, 10, -4 }, { -24798, 10, -4 }, { 4303, 10, -4 }, { 20194, 10, -4 }, { 471, 10, -3 }, { 19013, 10, -4 }, { 37608, 10, -4 }, { 2494, 10, -3 }, { -27726, 10, -4 }, { -13242, 10, -4 }, { 54847, 10, -4 }, { 48601, 10, -4 }, { -47206, 10, -4 }, { -47027, 10, -4 }, { -54031, 10, -4 }, { -60818, 10, -4 } }, y { { 8351, 10, -4 }, { -2032, 10, -3 }, { -8961, 10, -4 }, { 5904, 10, -4 }, { 13866, 10, -4 }, { -16305, 10, -4 }, { -181, 10, -4 }, { -11435, 10, -4 }, { -16196, 10, -4 }, { -13111, 10, -4 }, { 12281, 10, -4 }, { 2787, 10, -3 }, { 14819, 10, -4 }, { 2564, 10, -4 }, { -19516, 10, -4 }, { 26101, 10, -4 }, { 33909, 10, -4 }, { -5455, 10, -4 }, { -16499, 10, -4 }, { -17687, 10, -4 }, { -14052, 10, -4 }, { -27167, 10, -4 }, { -27059, 10, -4 }, { -2381, 10, -4 }, { -16134, 10, -4 }, { 6648, 10, -4 }, { 34415, 10, -4 }, { 2367, 10, -3 }, { 17845, 10, -4 }, { 7883, 10, -4 }, { 11241, 10, -4 }, { -28358, 10, -4 }, { 30698, 10, -4 }, { 44686, 10, -4 }, { -3017, 10, -4 }, { -22812, 10, -4 }, { -17454, 10, -4 }, { -20965, 10, -4 }, { -7059, 10, -4 }, { -23273, 10, -4 } }, z { { -10093, 10, -4 }, { -3194, 10, -4 }, { 566, 10, -3 }, { 5605, 10, -4 }, { -2521, 10, -4 }, { 7015, 10, -4 }, { -4674, 10, -4 }, { 3081, 10, -4 }, { 4664, 10, -4 }, { -4705, 10, -4 }, { 13382, 10, -4 }, { -2635, 10, -4 }, { -22891, 10, -4 }, { -6599, 10, -4 }, { 8562, 10, -4 }, { 13144, 10, -4 }, { 5065, 10, -4 }, { -1024, 10, -4 }, { 6596, 10, -4 }, { -14437, 10, -4 }, { 16608, 10, -4 }, { 7254, 10, -4 }, { 5058, 10, -4 }, { -5403, 10, -4 }, { -14053, 10, -4 }, { 19952, 10, -4 }, { -8593, 10, -4 }, { -21542, 10, -4 }, { -28104, 10, -4 }, { -29661, 10, -4 }, { -12331, 10, -4 }, { 14394, 10, -4 }, { 19256, 10, -4 }, { 4805, 10, -4 }, { -2632, 10, -4 }, { 10927, 10, -4 }, { 5458, 10, -4 }, { -23877, 10, -4 }, { -15168, 10, -4 }, { -1311, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000293D000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 843965, 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 { 30462, 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 { "11265709 11 18341614849636096771", "11578080 2 18336808862510022397", "12035759 4 18116138975080373947", "12251169 10 17972047937911598144", "12293681 160 17832732414048680332", "12553582 1 18267605647991637779", "12788726 201 18341338841910154239", "13004483 165 18341878706266939274", "13083527 12 17988355004641626513", "13134695 92 18267855258869405423", "13140716 1 18263666041999964608", "13583140 156 16772084975077679282", "14251757 17 17241585308812637151", "14464042 87 18412829075585364051", "15420108 30 17039778474843792593", "16945 1 18048886199642770296", "200 152 18408037429048752335", "20261772 1 18193297207511644128", "20600515 1 17631460123361992155", "20626108 58 17272842358885760959", "21029758 11 18337949099164716427", "21250096 35 18339636841018636359", "21501502 16 18263367997550888210", "22112679 90 18198084580171180593", "221357 26 18263346119335785479", "23388829 49 18261688012096869672", "23402539 116 18342735208856110743", "23419403 2 18049404245507708636", "23557571 272 18059862739891822831", "25147074 1 18115594742979686722", "266924 78 16663497373609842500", "2748010 2 13658739185431103748", "6438718 38 18130516223490062483", "6992083 37 17970640588470878780", "7164475 11 18339640031941921398", "7471813 234 18270111435075358631", "81228 2 18261114006771203658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40163, 10, -2 }, { 726, 10, -2 }, { 341, 10, -2 }, { 141, 10, -2 }, { 84, 10, -2 }, { 221, 10, -2 }, { 53, 10, -2 }, { -635, 10, -2 }, { 157, 10, -2 }, { 276, 10, -2 }, { -41, 10, -2 }, { 35, 10, -2 }, { 43, 10, -2 }, { -222, 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 { 864903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, 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 "2012.02.08" }, value ivec { 4, 2, 7, 15, 6, 5, 9, 11, 14, 1, 13, 3, 10, 12, 8 } } } } }, 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 -0.57", "10 0.27", "11 -0.15", "12 -0.15", "13 0.37", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 0.27", "23 0.15", "26 0.15", "27 0.15", "3 -0.17", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.36", "4 0.03", "5 0.1", "6 0.14", "7 0.1", "8 0.03", "9 -0.18" } }, { 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 { 32, 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 { "6", "1 1 cation", "1 2 cation", "1 2 donor", "6 4 5 11 12 16 17 rings", "6 7 8 14 15 18 19 rings", "7 1 3 4 5 7 8 9 rings" } } }, count { heavy-atom 20, 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 } } }