PC-Compounds ::= { { id { id cid 439958 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 8, 9, 10, 11, 23, 12, 24, 13, 25, 15, 14, 27, 16, 28, 29, 12, 13, 17, 14, 18, 15, 19, 16, 20, 21, 22, 26 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 16, bottom 12, below 20, parity counterclockwise, 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 }, conformers { { x { { -40808, 10, -4 }, { 11676, 10, -4 }, { 21914, 10, -4 }, { -4796, 10, -4 }, { -26781, 10, -4 }, { 37846, 10, -4 }, { 40879, 10, -4 }, { -40323, 10, -4 }, { -38537, 10, -4 }, { -53021, 10, -4 }, { 10713, 10, -4 }, { 22954, 10, -4 }, { -2911, 10, -4 }, { 36775, 10, -4 }, { -14753, 10, -4 }, { 39174, 10, -4 }, { 10938, 10, -4 }, { 22152, 10, -4 }, { -3233, 10, -4 }, { 44684, 10, -4 }, { -1516, 10, -3 }, { -13991, 10, -4 }, { 10454, 10, -4 }, { 22476, 10, -4 }, { -4659, 10, -4 }, { 39513, 10, -4 }, { 47045, 10, -4 }, { -48164, 10, -4 }, { -4607, 10, -3 } }, y { { -2621, 10, -4 }, { -11263, 10, -4 }, { 13395, 10, -4 }, { 19421, 10, -4 }, { 508, 10, -3 }, { 2072, 10, -4 }, { -19826, 10, -4 }, { -7178, 10, -4 }, { -16478, 10, -4 }, { 511, 10, -3 }, { 1505, 10, -4 }, { 10111, 10, -4 }, { 749, 10, -3 }, { 4091, 10, -4 }, { -1655, 10, -4 }, { -9253, 10, -4 }, { -37, 10, -3 }, { 19557, 10, -4 }, { 10385, 10, -4 }, { 10934, 10, -4 }, { -4028, 10, -4 }, { -10951, 10, -4 }, { -9941, 10, -4 }, { 5176, 10, -4 }, { 1694, 10, -3 }, { -8989, 10, -4 }, { -454, 10, -4 }, { -11603, 10, -4 }, { -22683, 10, -4 } }, z { { -11, 10, -3 }, { -4237, 10, -4 }, { -15328, 10, -4 }, { 6112, 10, -4 }, { -2306, 10, -4 }, { 15502, 10, -4 }, { 684, 10, -4 }, { 15399, 10, -4 }, { -813, 10, -3 }, { -4148, 10, -4 }, { 2164, 10, -4 }, { -142, 10, -3 }, { -1635, 10, -4 }, { 1451, 10, -4 }, { 1309, 10, -4 }, { -5307, 10, -4 }, { 12968, 10, -4 }, { 4096, 10, -4 }, { -12196, 10, -4 }, { -1807, 10, -4 }, { 11991, 10, -4 }, { -4405, 10, -4 }, { -1379, 10, -3 }, { -20472, 10, -4 }, { 15515, 10, -4 }, { -16333, 10, -4 }, { 17395, 10, -4 }, { 19292, 10, -4 }, { -9111, 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 "0006B69600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -39769, 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 { 66028, 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 { "11132069 177 18343579668219483343", "11543360 7 14490481918772134787", "12032990 46 18408327682901251049", "12916748 109 7781513741682568983", "13675066 3 18409727378552142617", "14123238 8 11959728278895904133", "14123255 52 9727629492834624036", "14252887 29 16988572319931064188", "15239154 128 11095888167818932155", "15477762 27 18260833687683774100", "15788980 27 18408885144271518503", "177051 138 18411138017848107176", "17834072 8 18040431071252522183", "18186145 218 16660361515134644605", "200 152 18272649048157198141", "20279233 1 17917715708190024173", "20281475 54 18341335586572668847", "20645477 70 17822015341020599874", "20671657 53 17240480308148026004", "21501925 9 18409727361588583696", "22485316 2 18272929444722538661", "22646028 1 18409727374262437111", "23402539 116 18260821618424804109", "23557571 272 17988085491212320589", "23559900 14 18335140903760062714", "26918003 58 18261109668817012521", "31174 14 17632284692969662008", "42 15 18201719539763578822", "4990 188 17095526196862970122", "522135 26 15068339004004375328", "5374978 207 17132112433460919104", "542803 24 13984661434737684197", "633830 44 17603302687220707295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2803, 10, -1 }, { 1022, 10, -2 }, { 153, 10, -2 }, { 104, 10, -2 }, { 683, 10, -2 }, { 21, 10, -2 }, { 16, 10, -2 }, { 3, 10, 0 }, { 4, 10, -1 }, { -69, 10, -2 }, { -15, 10, -2 }, { -14, 10, -2 }, { -7, 10, -2 }, { -5, 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 { 528063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1737, 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, 68, 25, 43, 6, 93, 85, 97, 47, 51, 78, 48, 39, 46, 28, 106, 4, 87, 113, 5, 7, 108, 8, 50, 56, 74, 88, 80, 66, 36, 100, 15, 60, 35, 109, 99, 38, 105, 40, 49, 89, 17, 21, 12, 11, 22, 96, 54, 41, 71, 65, 75, 30, 114, 73, 14, 67, 84, 55, 3, 111, 83, 95, 44, 10, 107, 90, 112, 33, 63, 79, 94, 29, 62, 19, 27, 37, 32, 57, 34, 82, 13, 58, 76, 92, 2, 52, 69, 98, 104, 26, 9, 42, 18, 45, 59, 101, 72, 61, 77, 103, 110, 70, 23, 31, 81, 86, 91, 53, 16, 20, 24, 102, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 1.51", "10 -0.7", "11 0.28", "12 0.28", "13 0.28", "14 0.34", "15 0.28", "16 0.45", "2 -0.68", "23 0.4", "24 0.4", "25 0.4", "26 0.06", "27 0.4", "28 0.5", "29 0.5", "3 -0.68", "4 -0.68", "5 -0.55", "6 -0.68", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 7, 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 { "13", "1 10 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }