PC-Compounds ::= { { id { id cid 2422023 }, 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, 44, 45, 46, 47, 48, 49 }, element { o, o, o, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 18, 27, 25, 26, 5, 7, 11, 6, 10, 8, 9, 8, 12, 29, 14, 17, 13, 15, 30, 16, 31, 19, 20, 18, 32, 16, 33, 34, 21, 35, 22, 23, 36, 24, 37, 22, 38, 39, 25, 40, 25, 41, 28, 42, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -8153, 10, -4 }, { 19299, 10, -4 }, { 43619, 10, -4 }, { -2604, 10, -3 }, { -16728, 10, -4 }, { -18827, 10, -4 }, { -34108, 10, -4 }, { -29787, 10, -4 }, { -10923, 10, -4 }, { -6698, 10, -4 }, { -27704, 10, -4 }, { -44488, 10, -4 }, { 6736, 10, -4 }, { 489, 10, -4 }, { -375, 10, -2 }, { -46113, 10, -4 }, { -14668, 10, -4 }, { 8157, 10, -4 }, { 9321, 10, -4 }, { 15928, 10, -4 }, { -7, 10, -1 }, { 4412, 10, -4 }, { 21843, 10, -4 }, { 28449, 10, -4 }, { 31407, 10, -4 }, { 48637, 10, -4 }, { 26676, 10, -4 }, { 63764, 10, -4 }, { -34087, 10, -4 }, { -21007, 10, -4 }, { -50989, 10, -4 }, { 3485, 10, -4 }, { -39176, 10, -4 }, { -53949, 10, -4 }, { -23533, 10, -4 }, { 2136, 10, -4 }, { 1391, 10, -3 }, { -9923, 10, -4 }, { 9905, 10, -4 }, { 23641, 10, -4 }, { 35861, 10, -4 }, { 45273, 10, -4 }, { 45306, 10, -4 }, { 20741, 10, -4 }, { 30762, 10, -4 }, { 352, 10, -2 }, { 67965, 10, -4 }, { 67693, 10, -4 }, { 67248, 10, -4 } }, y { { 4614, 10, -4 }, { -36823, 10, -4 }, { 25676, 10, -4 }, { 12111, 10, -4 }, { 3065, 10, -4 }, { -8956, 10, -4 }, { 576, 10, -3 }, { -727, 10, -3 }, { -20717, 10, -4 }, { 6118, 10, -4 }, { 25467, 10, -4 }, { 13447, 10, -4 }, { 11328, 10, -4 }, { -23083, 10, -4 }, { 32666, 10, -4 }, { 26343, 10, -4 }, { -29781, 10, -4 }, { -34513, 10, -4 }, { 13153, 10, -4 }, { 14078, 10, -4 }, { -41212, 10, -4 }, { -43578, 10, -4 }, { 18018, 10, -4 }, { 18943, 10, -4 }, { 20913, 10, -4 }, { 21591, 10, -4 }, { -487, 10, -2 }, { 21342, 10, -4 }, { -14721, 10, -4 }, { 29672, 10, -4 }, { 8856, 10, -4 }, { -1611, 10, -3 }, { 43062, 10, -4 }, { 32372, 10, -4 }, { -28086, 10, -4 }, { 11122, 10, -4 }, { 1265, 10, -3 }, { -48264, 10, -4 }, { -52648, 10, -4 }, { 19679, 10, -4 }, { 21184, 10, -4 }, { 11491, 10, -4 }, { 28703, 10, -4 }, { -57693, 10, -4 }, { -48563, 10, -4 }, { -48933, 10, -4 }, { 18346, 10, -4 }, { 31216, 10, -4 }, { 1437, 10, -3 } }, z { { 26464, 10, -4 }, { -12597, 10, -4 }, { -905, 10, -4 }, { -21, 10, -3 }, { 4363, 10, -4 }, { -2046, 10, -4 }, { -9601, 10, -4 }, { -10856, 10, -4 }, { 28, 10, -3 }, { 14177, 10, -4 }, { 3467, 10, -4 }, { -15622, 10, -4 }, { 10157, 10, -4 }, { -7384, 10, -4 }, { -2236, 10, -4 }, { -12094, 10, -4 }, { 10198, 10, -4 }, { -5129, 10, -4 }, { -3219, 10, -4 }, { 20001, 10, -4 }, { 12453, 10, -4 }, { 4789, 10, -4 }, { -6975, 10, -4 }, { 16245, 10, -4 }, { 2757, 10, -4 }, { -13622, 10, -4 }, { -9752, 10, -4 }, { -13105, 10, -4 }, { -17418, 10, -4 }, { 10868, 10, -4 }, { -22992, 10, -4 }, { -15177, 10, -4 }, { 3, 10, -2 }, { -16554, 10, -4 }, { 16263, 10, -4 }, { -1108, 10, -3 }, { 30568, 10, -4 }, { 20181, 10, -4 }, { 7071, 10, -4 }, { -17556, 10, -4 }, { 23868, 10, -4 }, { -16285, 10, -4 }, { -2126, 10, -3 }, { -1172, 10, -3 }, { 41, 10, -3 }, { -1662, 10, -3 }, { -22747, 10, -4 }, { -1046, 10, -3 }, { -5412, 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 "0024F50700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1001075, 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 { 40698, 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 { "10190108 129 18126007303200760607", "105312 117 18334577983766372748", "10675989 125 18196655090712783152", "107951 10 18411703218063692437", "11045515 52 17330271667600672543", "11049842 53 18338221692539534048", "11578080 2 13855562139354827997", "12156800 1 16227489263294055771", "12714826 92 17764309844027075746", "12788726 201 17681260380638235027", "13257819 37 18262226850388741303", "133893 2 18124866864312143369", "13690498 29 17760947520975685532", "13941206 138 18335137600671807706", "14114211 68 18411699851448466709", "14251757 5 18120374521298397764", "14713325 29 18117568528953458795", "14955137 171 17339012832845164963", "15064981 113 18335965529176577236", "15163728 17 18334857195221608109", "15210252 30 17833546791324006962", "15230672 131 18334582344112732942", "15439362 3 18192712250162161324", "15463212 79 18117262864747713656", "15775530 1 18189059703427343667", "167882 2 18266462005600963892", "1813 80 17474932248109573171", "19315092 285 13973403462440944044", "20600515 1 17121661387046474771", "20642791 178 18264475213748665314", "20642791 239 17834120745094286931", "21133410 230 17974602313492113258", "21756936 100 17240766237164734192", "21792964 463 15880724972651256358", "22907989 373 17974565011526158629", "23366157 5 18047736119317873689", "23419403 2 17684408020857441857", "23559900 14 18199455585477289250", "24771750 20 18266741277565472245", "3298306 158 18343576348236208854", "4409770 3 18049437342372652302", "5081480 168 17546137737753093013", "5085150 59 18342447146206397202", "5265222 85 18339644568060427780", "70634741 139 17909570672729967500", "9981440 41 18338786914087270195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55364, 10, -2 }, { 858, 10, -2 }, { 652, 10, -2 }, { 176, 10, -2 }, { 684, 10, -2 }, { 95, 10, -1 }, { -67, 10, -2 }, { -119, 10, -1 }, { 547, 10, -2 }, { 31, 10, -1 }, { 83, 10, -2 }, { 43, 10, -2 }, { -33, 10, -2 }, { 102, 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 { 1225471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2988, 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 "2012.02.08" }, value ivec { 1, 10, 42, 6, 34, 29, 28, 7, 4, 32, 40, 45, 23, 26, 18, 20, 33, 22, 11, 31, 5, 27, 35, 38, 30, 12, 39, 37, 16, 24, 41, 21, 19, 36, 8, 2, 25, 17, 44, 15, 14, 43, 3, 13, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.57", "11 -0.18", "12 -0.11", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "27 0.28", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "5 -0.24", "6 -0.05", "7 -0.2", "8 -0.15", "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 { 6, 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 cation", "5 4 5 6 7 8 rings", "6 13 19 20 23 24 25 rings", "6 4 7 11 12 15 16 rings", "6 9 14 17 18 21 22 rings" } } }, count { heavy-atom 28, 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 } } }