PC-Compounds ::= { { id { id cid 69560969 }, 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, 50, 51, 52 }, element { n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 8, 9, 36, 10, 15, 10, 17, 16, 22, 45, 6, 7, 10, 29, 8, 30, 31, 9, 32, 33, 11, 34, 12, 35, 13, 14, 37, 38, 39, 19, 40, 20, 41, 16, 18, 17, 42, 22, 23, 21, 43, 21, 44, 46, 47, 24, 25, 26, 48, 27, 49, 28, 50, 28, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 12, below 35, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -23656, 10, -4 }, { 1047, 10, -3 }, { 17087, 10, -4 }, { 45527, 10, -4 }, { -644, 10, -3 }, { -17058, 10, -4 }, { -10443, 10, -4 }, { -20165, 10, -4 }, { -13032, 10, -4 }, { 8176, 10, -4 }, { -31192, 10, -4 }, { -17241, 10, -4 }, { -44541, 10, -4 }, { -27958, 10, -4 }, { 2362, 10, -3 }, { 33506, 10, -4 }, { 30125, 10, -4 }, { 29987, 10, -4 }, { -54658, 10, -4 }, { -38075, 10, -4 }, { -51425, 10, -4 }, { 43507, 10, -4 }, { 24406, 10, -4 }, { 28245, 10, -4 }, { 15142, 10, -4 }, { 22818, 10, -4 }, { 9715, 10, -4 }, { 13553, 10, -4 }, { -7228, 10, -4 }, { -1386, 10, -3 }, { -263, 10, -2 }, { -19529, 10, -4 }, { -2647, 10, -4 }, { -11331, 10, -4 }, { -3846, 10, -4 }, { -25339, 10, -4 }, { -2649, 10, -3 }, { -18889, 10, -4 }, { -9449, 10, -4 }, { -47388, 10, -4 }, { -17601, 10, -4 }, { 37301, 10, -4 }, { -65056, 10, -4 }, { -35557, 10, -4 }, { 54529, 10, -4 }, { -59303, 10, -4 }, { 51937, 10, -4 }, { 35415, 10, -4 }, { 12034, 10, -4 }, { 25795, 10, -4 }, { 2494, 10, -4 }, { 9322, 10, -4 } }, y { { 13338, 10, -4 }, { 9456, 10, -4 }, { 32028, 10, -4 }, { 8839, 10, -4 }, { 26801, 10, -4 }, { 16237, 10, -4 }, { 33085, 10, -4 }, { 6308, 10, -4 }, { 22516, 10, -4 }, { 22409, 10, -4 }, { -3282, 10, -4 }, { 292, 10, -2 }, { -58, 10, -4 }, { -153, 10, -2 }, { 6193, 10, -4 }, { 15424, 10, -4 }, { 28528, 10, -4 }, { -6221, 10, -4 }, { -885, 10, -3 }, { -24095, 10, -4 }, { -2087, 10, -3 }, { -4288, 10, -4 }, { -18901, 10, -4 }, { -24981, 10, -4 }, { -25152, 10, -4 }, { -37314, 10, -4 }, { -37485, 10, -4 }, { -43565, 10, -4 }, { 34727, 10, -4 }, { 10779, 10, -4 }, { 21508, 10, -4 }, { 39092, 10, -4 }, { 40034, 10, -4 }, { 175, 10, -4 }, { 16846, 10, -4 }, { 6511, 10, -4 }, { 34955, 10, -4 }, { 21754, 10, -4 }, { 36053, 10, -4 }, { 9301, 10, -4 }, { -17912, 10, -4 }, { 36182, 10, -4 }, { -6324, 10, -4 }, { -33448, 10, -4 }, { 13007, 10, -4 }, { -27712, 10, -4 }, { -1102, 10, -3 }, { -20255, 10, -4 }, { -20574, 10, -4 }, { -42045, 10, -4 }, { -42348, 10, -4 }, { -53165, 10, -4 } }, z { { -14069, 10, -4 }, { 3466, 10, -4 }, { 9714, 10, -4 }, { 6863, 10, -4 }, { 6036, 10, -4 }, { 978, 10, -3 }, { -7493, 10, -4 }, { -1639, 10, -4 }, { -18314, 10, -4 }, { 6433, 10, -4 }, { 2571, 10, -4 }, { -31399, 10, -4 }, { 132, 10, -4 }, { 887, 10, -3 }, { 3998, 10, -4 }, { 7278, 10, -4 }, { 10167, 10, -4 }, { 1575, 10, -4 }, { 399, 10, -3 }, { 12729, 10, -4 }, { 10289, 10, -4 }, { 3411, 10, -4 }, { -2124, 10, -4 }, { -14076, 10, -4 }, { 622, 10, -3 }, { -17685, 10, -4 }, { 2614, 10, -4 }, { -9339, 10, -4 }, { 13619, 10, -4 }, { 18755, 10, -4 }, { 12559, 10, -4 }, { -6022, 10, -4 }, { -10866, 10, -4 }, { -3778, 10, -4 }, { -20277, 10, -4 }, { -21464, 10, -4 }, { -30196, 10, -4 }, { -39267, 10, -4 }, { -34907, 10, -4 }, { -4595, 10, -4 }, { 10858, 10, -4 }, { 1278, 10, -3 }, { 213, 10, -3 }, { 17642, 10, -4 }, { 8803, 10, -4 }, { 13304, 10, -4 }, { 2612, 10, -4 }, { -2075, 10, -3 }, { 15583, 10, -4 }, { -26997, 10, -4 }, { 9107, 10, -4 }, { -1215, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04256A8900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 611124, 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 { 55938, 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 { "10064457 181 17623008310454615337", "10675989 125 16751816367198965148", "10764073 3 17624995833053156573", "11227688 84 18057038000595256438", "114674 6 18411144635997779843", "11513181 2 17411070838841861958", "12128747 34 18272090462186650633", "12156800 1 15321476112649995442", "12596602 18 16343421838272989363", "13122387 1 17691124838101277490", "13402501 40 18336548304002359802", "1361 2 18270115867872660675", "14223421 5 18339924796910650838", "14251757 5 17118065927804184638", "14659021 117 16899047571185714026", "14725015 67 18334003978314144987", "14863182 85 18266753556439127508", "15664445 248 17822018639671956837", "15840311 113 18127995027076125313", "17909252 39 18057340387768308982", "17974551 9 17487341434840519561", "1813 80 17386563704143412133", "19301679 30 17177171756805693091", "1979834 28 18194978545959631307", "19930381 70 18341615893297611491", "20028762 73 17987796461546457110", "20775438 99 17762017031924096213", "20775530 9 18193004716086659327", "21133410 32 16740644456987773410", "21197605 99 17908710875268162931", "21285901 2 18114173143027221445", "21315759 227 18193832635626050502", "21315764 21 15802715709129278942", "21344244 181 17843147998210788172", "23559900 14 18339356353609681553", "238 59 18051373419277312254", "2818148 4 17840336353003175414", "3117164 225 17985007911675643873", "338550 245 17617098448778272195", "3493558 16 12526349145334376025", "3737641 26 18271538489288318646", "394071 54 18340218457522425419", "445580 102 18338791217755504090", "463206 1 18054509385876336371", "5309563 4 18411981381879158107", "6443956 14 18337679727769803961", "66674814 147 17476040968052877791", "7399639 24 18263911280395965072", "86090 222 18269005326167384507", "9709674 26 18195805172028031183", "9795274 37 18050002195281506690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5563, 10, -1 }, { 886, 10, -2 }, { 571, 10, -2 }, { 172, 10, -2 }, { 643, 10, -2 }, { 236, 10, -2 }, { -15, 10, -1 }, { 409, 10, -2 }, { 238, 10, -2 }, { -235, 10, -2 }, { -157, 10, -2 }, { 56, 10, -2 }, { -88, 10, -2 }, { 376, 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 { 1231089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2944, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 54, 43, 78, 61, 35, 31, 34, 27, 41, 68, 74, 36, 37, 58, 50, 45, 73, 4, 57, 46, 77, 67, 2, 47, 22, 69, 29, 52, 5, 70, 12, 62, 39, 15, 6, 72, 76, 11, 17, 25, 28, 48, 26, 21, 23, 9, 7, 24, 55, 38, 32, 51, 64, 59, 16, 3, 42, 18, 56, 49, 40, 33, 75, 65, 13, 63, 14, 10, 60, 44, 20, 53, 19, 30, 66, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.9", "10 0.48", "11 -0.14", "13 -0.15", "14 -0.15", "15 0.26", "16 -0.15", "17 0.16", "18 -0.05", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.3", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.62", "36 0.36", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.27", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "8 0.41", "9 0.27" } }, { 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 { 42, 10, -1 } }, { 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 { "11", "1 1 cation", "1 1 donor", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 cation", "5 4 15 16 18 22 rings", "6 1 5 6 7 8 9 rings", "6 11 13 14 19 20 21 rings", "6 2 3 10 15 16 17 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }