PC-Compound ::= { id { id cid 362065 }, 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 { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 4, 13, 13, 21, 25, 5, 6, 8, 7, 26, 27, 9, 12, 9, 28, 29, 10, 14, 11, 13, 15, 17, 20, 18, 30, 19, 31, 16, 21, 19, 22, 18, 32, 33, 34, 35, 36, 37, 23, 24, 38, 24, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 8, parity any, 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 }, conformers { { x { { 7218, 10, -4 }, { -1258, 10, -3 }, { -35233, 10, -4 }, { 11784, 10, -4 }, { 18825, 10, -4 }, { 23029, 10, -4 }, { 33521, 10, -4 }, { -654, 10, -4 }, { 35371, 10, -4 }, { -11371, 10, -4 }, { 47309, 10, -4 }, { 22467, 10, -4 }, { -6279, 10, -4 }, { -2493, 10, -4 }, { -24474, 10, -4 }, { -26359, 10, -4 }, { 46789, 10, -4 }, { 34458, 10, -4 }, { -15355, 10, -4 }, { 60456, 10, -4 }, { -35707, 10, -4 }, { -39223, 10, -4 }, { -48407, 10, -4 }, { -50162, 10, -4 }, { -32929, 10, -4 }, { 18544, 10, -4 }, { 14304, 10, -4 }, { 40154, 10, -4 }, { 34975, 10, -4 }, { 12984, 10, -4 }, { 5836, 10, -4 }, { 55932, 10, -4 }, { 34247, 10, -4 }, { -16767, 10, -4 }, { 68801, 10, -4 }, { 611, 10, -2 }, { 61813, 10, -4 }, { -40849, 10, -4 }, { -57007, 10, -4 }, { -60042, 10, -4 }, { -41987, 10, -4 }, { -24612, 10, -4 }, { -30788, 10, -4 } }, y { { 15058, 10, -4 }, { 26329, 10, -4 }, { 19647, 10, -4 }, { 137, 10, -3 }, { -106, 10, -3 }, { -619, 10, -4 }, { 3017, 10, -4 }, { -6356, 10, -4 }, { 24, 10, -3 }, { 2259, 10, -4 }, { -889, 10, -4 }, { -2601, 10, -4 }, { 15988, 10, -4 }, { -20059, 10, -4 }, { -2312, 10, -4 }, { -16367, 10, -4 }, { -3039, 10, -4 }, { -3881, 10, -4 }, { -25019, 10, -4 }, { 91, 10, -4 }, { 6045, 10, -4 }, { -21565, 10, -4 }, { 668, 10, -4 }, { -13112, 10, -4 }, { 26164, 10, -4 }, { -11714, 10, -4 }, { 4545, 10, -4 }, { -2936, 10, -4 }, { 1368, 10, -3 }, { -3126, 10, -4 }, { -26884, 10, -4 }, { -4038, 10, -4 }, { -5484, 10, -4 }, { -35811, 10, -4 }, { 54, 10, -4 }, { 9405, 10, -4 }, { -8392, 10, -4 }, { -32321, 10, -4 }, { 717, 10, -3 }, { -173, 10, -2 }, { 25605, 10, -4 }, { 21661, 10, -4 }, { 36729, 10, -4 } }, z { { 634, 10, -3 }, { 3224, 10, -4 }, { -689, 10, -4 }, { 7067, 10, -4 }, { 20574, 10, -4 }, { -2678, 10, -4 }, { 18513, 10, -4 }, { 4984, 10, -4 }, { 3918, 10, -4 }, { 3249, 10, -4 }, { -3017, 10, -4 }, { -16394, 10, -4 }, { 4174, 10, -4 }, { 4624, 10, -4 }, { 1042, 10, -4 }, { 664, 10, -4 }, { -16799, 10, -4 }, { -23439, 10, -4 }, { 2461, 10, -4 }, { 3908, 10, -4 }, { -799, 10, -4 }, { -1508, 10, -4 }, { -2948, 10, -4 }, { -33, 10, -2 }, { -13171, 10, -4 }, { 23248, 10, -4 }, { 28833, 10, -4 }, { 24849, 10, -4 }, { 20534, 10, -4 }, { -21637, 10, -4 }, { 5964, 10, -4 }, { -22598, 10, -4 }, { -34185, 10, -4 }, { 2173, 10, -4 }, { -3186, 10, -4 }, { 9631, 10, -4 }, { 10695, 10, -4 }, { -1828, 10, -4 }, { -4345, 10, -4 }, { -4967, 10, -4 }, { -193, 10, -2 }, { -18692, 10, -4 }, { -11312, 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 "0005865100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 990459, 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 { 35763, 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 17846204602244932682", "10498660 4 18337670815206444189", "10615611 76 17096103393439548101", "10670039 82 18260269616068753078", "10759866 29 17822567197052455347", "11640471 11 17385736785135377846", "11796584 16 18341614751274459270", "12236239 1 17603581937378108386", "12553582 1 18335698390800225691", "13140716 1 18192988451778368995", "13402501 40 17989211455664823374", "13544653 18 16702032962946123778", "14251757 17 17988646255000592179", "14294032 229 18188487944675826957", "14386348 63 17917716815912012174", "14790565 3 17550963485755807417", "16752209 62 18334009497378307115", "17349148 13 18113336401445357210", "17357779 13 17917994979273557253", "19141452 34 17560804394033868751", "19862831 5 17894918455300356622", "20511986 3 17604137207988124428", "20645477 70 16988844986473182550", "20871999 31 18410864264853414237", "21033648 29 17274809255800250091", "21033650 10 18117017510719976636", "21267235 1 18338236081028219259", "21285901 2 18131362894376900030", "22122407 14 15864356805295099069", "22182313 1 18060132145894075333", "23175994 123 17275107253669194161", "23402539 116 18410852161983629830", "23557571 272 18343865528352645440", "23559900 14 18272093743514732174", "2748010 2 17976812414005514939", "3004659 81 18261674784257539826", "335352 9 18411131468613772791", "469060 322 18261693514482927953", "474 4 16008757939355482548", "5283173 99 18412544301815729272", "57527295 17 17130696172622573261", "59755656 215 18272087172098828679", "77492 1 17530961384659583650", "9709674 26 18055349399526590419", "9849439 229 17759231900337034325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49688, 10, -2 }, { 1082, 10, -2 }, { 223, 10, -2 }, { 155, 10, -2 }, { 401, 10, -2 }, { 53, 10, -2 }, { -32, 10, -2 }, { -88, 10, -2 }, { -253, 10, -2 }, { -352, 10, -2 }, { -14, 10, -2 }, { 221, 10, -2 }, { 8, 10, -2 }, { 59, 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 { 1139953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2605, 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, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.43", "10 0.09", "11 -0.14", "12 -0.15", "13 0.63", "14 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 0.57", "40 0.15", "6 -0.14", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 16, 10, -1 } }, { 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", "5 1 4 8 10 13 rings", "5 4 5 6 7 9 rings", "6 15 16 21 22 23 24 rings", "6 6 9 11 12 17 18 rings", "6 8 10 14 15 16 19 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }