PC-Compounds ::= { { id { id cid 979735 }, 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 }, element { br, br, cl, s, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 14, 15, 26, 13, 21, 17, 9, 11, 12, 10, 11, 9, 17, 28, 10, 13, 14, 15, 27, 18, 16, 16, 29, 19, 20, 30, 22, 23, 21, 31, 32, 24, 33, 25, 34, 26, 35, 26, 36 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -59778, 10, -4 }, { -3152, 10, -3 }, { 67787, 10, -4 }, { -3958, 10, -4 }, { 14965, 10, -4 }, { -19756, 10, -4 }, { -28947, 10, -4 }, { 3824, 10, -4 }, { -9379, 10, -4 }, { -15282, 10, -4 }, { -31534, 10, -4 }, { -19367, 10, -4 }, { -812, 10, -3 }, { -43793, 10, -4 }, { -30908, 10, -4 }, { -43487, 10, -4 }, { 15108, 10, -4 }, { -3939, 10, -4 }, { 28239, 10, -4 }, { 2735, 10, -4 }, { 3422, 10, -4 }, { 39645, 10, -4 }, { 28582, 10, -4 }, { 51964, 10, -4 }, { 40901, 10, -4 }, { 52593, 10, -4 }, { -9687, 10, -4 }, { 5259, 10, -4 }, { -52716, 10, -4 }, { -5633, 10, -4 }, { 6807, 10, -4 }, { 7903, 10, -4 }, { 39324, 10, -4 }, { 19842, 10, -4 }, { 60992, 10, -4 }, { 41256, 10, -4 } }, y { { -943, 10, -4 }, { 48142, 10, -4 }, { 23638, 10, -4 }, { -33703, 10, -4 }, { -14177, 10, -4 }, { 8742, 10, -4 }, { -11622, 10, -4 }, { 3459, 10, -4 }, { -215, 10, -4 }, { -12621, 10, -4 }, { 1315, 10, -4 }, { 22652, 10, -4 }, { -25464, 10, -4 }, { 8653, 10, -4 }, { 29534, 10, -4 }, { 22147, 10, -4 }, { -3409, 10, -4 }, { -32358, 10, -4 }, { 3328, 10, -4 }, { -44499, 10, -4 }, { -46462, 10, -4 }, { -4393, 10, -4 }, { 17083, 10, -4 }, { 1933, 10, -4 }, { 23409, 10, -4 }, { 15834, 10, -4 }, { 27513, 10, -4 }, { 12873, 10, -4 }, { 27871, 10, -4 }, { -28969, 10, -4 }, { -51448, 10, -4 }, { -54781, 10, -4 }, { -15227, 10, -4 }, { 23429, 10, -4 }, { -4097, 10, -4 }, { 34255, 10, -4 } }, z { { 637, 10, -4 }, { 2, 10, -3 }, { -3481, 10, -4 }, { -15632, 10, -4 }, { 9541, 10, -4 }, { -617, 10, -4 }, { -427, 10, -4 }, { -1429, 10, -4 }, { -1006, 10, -4 }, { -879, 10, -4 }, { -275, 10, -4 }, { -544, 10, -4 }, { -1178, 10, -4 }, { 167, 10, -4 }, { -12, 10, -3 }, { 243, 10, -4 }, { 3676, 10, -4 }, { 10024, 10, -4 }, { 1889, 10, -4 }, { 6698, 10, -4 }, { -6919, 10, -4 }, { 1229, 10, -4 }, { 956, 10, -4 }, { -441, 10, -4 }, { -716, 10, -4 }, { -1415, 10, -4 }, { -798, 10, -4 }, { -4902, 10, -4 }, { 582, 10, -4 }, { 20175, 10, -4 }, { 13925, 10, -4 }, { -12168, 10, -4 }, { 1907, 10, -4 }, { 1898, 10, -4 }, { -984, 10, -4 }, { -1361, 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 "000EF31700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713617, 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 { 45786, 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 { "10050765 1 18050568440250433845", "10411042 1 17473264756864131450", "1100329 8 18120657096134869725", "11297010 23 17835789812156195733", "12107183 9 17758670053862439672", "12173636 292 18411130355241530956", "12390115 104 18342190937509952416", "12788726 201 18121204644114431042", "13540713 4 17972045735015608557", "138480 1 17545881529673240978", "13911987 19 18263909060451255045", "140371 6 17188669374969725523", "14251757 5 18268715081373532792", "14466204 15 18195237828771745264", "14508225 48 17621870315909499743", "1454969 45 18412541046847483135", "14790565 3 18337674122726836064", "15042514 8 18120660394443088187", "15131766 46 15504361490171925796", "15230672 131 18409173187234978678", "15463212 79 18336536214043760034", "15664445 248 17479180760570736718", "15927050 60 18412263956321115254", "16087824 20 18266739276786730935", "18785283 64 17978229353143036827", "20101258 96 17761500591929046602", "20286276 3 17979077085857129259", "20771845 165 18271259261206849300", "21033648 144 18041271076466647709", "21033648 29 18342448262065088088", "21133410 127 17825674352700357004", "21133410 171 16973866503342360534", "23366157 5 17901672570630892243", "23559900 14 17693368941686736303", "249057 3 18410013252472000926", "25019877 29 18271531974023177399", "283562 15 18411981369363709817", "3298306 158 18270123401007622574", "3411729 13 18265896844071876315", "350125 39 18410575093528054281", "3610482 184 17897458405155830924", "4073 2 18190461757220781152", "5265222 85 18411147935481728934", "59755656 520 18337385041120243670", "6138700 20 18052543162828471470", "6700243 42 17333697084956356484", "7808743 9 18338232769175768024", "9981440 41 18336266760659373185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53186, 10, -2 }, { 1189, 10, -2 }, { 617, 10, -2 }, { 85, 10, -2 }, { 1002, 10, -2 }, { 324, 10, -2 }, { 1, 10, -1 }, { -1342, 10, -2 }, { 46, 10, -2 }, { -218, 10, -2 }, { 47, 10, -2 }, { 3, 10, -2 }, { 67, 10, -2 }, { -35, 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 { 113023, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3051, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2, 5, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.11", "10 0.23", "11 0.14", "12 -0.18", "13 0.04", "14 0.16", "15 0.11", "16 -0.15", "17 0.54", "18 -0.15", "19 0.09", "2 -0.11", "20 -0.15", "21 -0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.15", "28 0.37", "29 0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.08", "5 -0.57", "6 0.33", "7 -0.57", "8 -0.49", "9 -0.09" } }, { 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 { 4, 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 { "9", "1 1 hydrophobe", "1 2 hydrophobe", "1 5 acceptor", "1 8 donor", "3 6 7 11 cation", "5 4 13 18 20 21 rings", "5 6 7 9 10 11 rings", "6 19 22 23 24 25 26 rings", "6 6 11 12 14 15 16 rings" } } }, count { heavy-atom 26, 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 3 } } }