PC-Compounds ::= { { id { id cid 8294 }, 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 }, element { o, o, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 3, 10, 10, 4, 6, 7, 5, 15, 16, 8, 17, 18, 19, 20, 21, 11, 22, 9, 23, 12, 13, 14, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 6, below 7, 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 }, conformers { { x { { 16269, 10, -4 }, { 36326, 10, -4 }, { 10057, 10, -4 }, { -4811, 10, -4 }, { -12246, 10, -4 }, { 17378, 10, -4 }, { 11367, 10, -4 }, { -26354, 10, -4 }, { -37346, 10, -4 }, { 29453, 10, -4 }, { 12931, 10, -4 }, { -51221, 10, -4 }, { -36352, 10, -4 }, { 3455, 10, -3 }, { -10076, 10, -4 }, { -5253, 10, -4 }, { -12071, 10, -4 }, { -7226, 10, -4 }, { 19043, 10, -4 }, { 11406, 10, -4 }, { 27095, 10, -4 }, { 10466, 10, -4 }, { -27569, 10, -4 }, { 13508, 10, -4 }, { 13606, 10, -4 }, { -55077, 10, -4 }, { -57969, 10, -4 }, { -51409, 10, -4 }, { -41393, 10, -4 }, { -26152, 10, -4 }, { -41303, 10, -4 }, { 33507, 10, -4 }, { 29063, 10, -4 }, { 45146, 10, -4 } }, y { { -8871, 10, -4 }, { 2275, 10, -4 }, { 3339, 10, -4 }, { 69, 10, -4 }, { -6786, 10, -4 }, { 7269, 10, -4 }, { 13272, 10, -4 }, { -10175, 10, -4 }, { -2537, 10, -4 }, { -7836, 10, -4 }, { 26536, 10, -4 }, { -6512, 10, -4 }, { 11194, 10, -4 }, { -21235, 10, -4 }, { 925, 10, -3 }, { -666, 10, -3 }, { -677, 10, -4 }, { -1616, 10, -3 }, { -1455, 10, -4 }, { 1448, 10, -3 }, { 12043, 10, -4 }, { 9204, 10, -4 }, { -19949, 10, -4 }, { 32615, 10, -4 }, { 31565, 10, -4 }, { 414, 10, -4 }, { -642, 10, -3 }, { -16584, 10, -4 }, { 11336, 10, -4 }, { 14808, 10, -4 }, { 18499, 10, -4 }, { -28438, 10, -4 }, { -2459, 10, -3 }, { -20414, 10, -4 } }, z { { -696, 10, -4 }, { 1976, 10, -4 }, { -5078, 10, -4 }, { -7883, 10, -4 }, { 3632, 10, -4 }, { -17969, 10, -4 }, { 6284, 10, -4 }, { -326, 10, -4 }, { 1145, 10, -4 }, { 2488, 10, -4 }, { 5376, 10, -4 }, { -3033, 10, -4 }, { 723, 10, -3 }, { 6855, 10, -4 }, { -1082, 10, -3 }, { -16568, 10, -4 }, { 12709, 10, -4 }, { 6323, 10, -4 }, { -24403, 10, -4 }, { -23684, 10, -4 }, { -16431, 10, -4 }, { 16356, 10, -4 }, { -4973, 10, -4 }, { 14341, 10, -4 }, { -42, 10, -2 }, { -10582, 10, -4 }, { 5587, 10, -4 }, { -7323, 10, -4 }, { 16951, 10, -4 }, { 8691, 10, -4 }, { 732, 10, -4 }, { -1298, 10, -4 }, { 15692, 10, -4 }, { 9442, 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 "0000206600000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 27293, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10130415 120 18408326557635637307", "12162725 195 18131637807218672729", "12251169 10 18271804661517891983", "124424 183 18410011009860755723", "12507560 14 18272645727583326751", "12932764 1 18196668486730876055", "13134695 92 18410565184848072316", "13533116 47 18335982047636393795", "13922767 16 18413668024094557289", "14144814 61 18342745108955817851", "14251717 144 18334573529716695643", "14252887 29 18130510751823527382", "14344429 50 18271530887343774580", "15442244 35 18341333301455161585", "15501101 241 18260260867615873316", "17041 49 18343306937780480185", "17802600 8 18411978066481117981", "17862501 102 18343295960229323115", "18186145 218 17458617943848382843", "20233049 118 18341345447596385508", "20281475 54 18259987075956256134", "20339313 130 17385732395351870716", "20559304 39 18341899601382684357", "20645477 70 18411699919808857759", "20671657 1 18267590293499463229", "212847 35 18335426755567274741", "21524375 3 17124513949083286496", "2255824 54 18338238287818132348", "23402539 116 18060410310395194743", "23557571 272 16056608638267692035", "3286 77 18410852175037434221", "351380 180 18342734122788164193", "42 15 18408886226682593243", "4990 188 15140683578998360499", "7364860 26 18339923830622292928", "74978 22 18341335599436660067", "83771 10 18115021905679273130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 811, 10, -2 }, { 197, 10, -2 }, { 106, 10, -2 }, { 81, 10, -1 }, { 73, 10, -2 }, { 39, 10, -2 }, { -282, 10, -2 }, { -82, 10, -2 }, { -165, 10, -2 }, { -61, 10, -2 }, { -44, 10, -2 }, { 23, 10, -2 }, { -65, 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 { 528695, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1694, 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 { 9, 139, 45, 69, 114, 159, 105, 129, 193, 8, 131, 85, 64, 182, 75, 77, 115, 132, 145, 7, 121, 22, 117, 98, 125, 164, 149, 70, 153, 62, 130, 181, 19, 122, 170, 59, 189, 147, 195, 161, 163, 84, 37, 123, 48, 169, 28, 127, 23, 155, 133, 150, 110, 192, 49, 112, 4, 146, 91, 116, 11, 120, 107, 175, 89, 18, 43, 15, 174, 167, 197, 100, 173, 176, 42, 60, 103, 190, 35, 166, 46, 67, 1, 58, 47, 71, 17, 44, 183, 137, 5, 96, 179, 33, 31, 55, 36, 10, 152, 99, 93, 151, 13, 142, 171, 118, 50, 168, 126, 24, 16, 97, 25, 63, 148, 12, 172, 56, 88, 21, 108, 180, 40, 156, 106, 165, 111, 81, 32, 39, 119, 188, 141, 41, 54, 61, 90, 57, 95, 87, 29, 128, 143, 113, 72, 83, 101, 26, 86, 157, 14, 178, 34, 104, 140, 27, 158, 187, 94, 102, 92, 191, 134, 2, 138, 76, 53, 74, 79, 3, 51, 20, 38, 185, 82, 6, 154, 68, 186, 30, 135, 136, 65, 177, 160, 109, 78, 52, 144, 66, 194, 73, 124, 184, 80, 162, 196 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "10 0.66", "11 -0.3", "12 0.14", "13 0.14", "14 0.06", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 0.42", "5 0.14", "7 -0.29", "8 -0.29", "9 -0.28" } }, { 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 { 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 { "3", "1 11 hydrophobe", "1 2 acceptor", "3 9 12 13 hydrophobe" } } }, count { heavy-atom 14, 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 } } }