PC-Compounds ::= { { id { id cid 53377426 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 16, 17, 17, 17, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 16, 23, 27, 18, 20, 9, 18, 32, 10, 15, 15, 20, 36, 10, 11, 12, 13, 14, 16, 13, 28, 14, 29, 30, 31, 33, 20, 21, 22, 19, 26, 34, 35, 23, 37, 24, 38, 25, 25, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -903, 10, -3 }, { -70178, 10, -4 }, { 6111, 10, -3 }, { -22706, 10, -4 }, { 62659, 10, -4 }, { -537, 10, -4 }, { -2438, 10, -3 }, { 23829, 10, -4 }, { 49716, 10, -4 }, { 10501, 10, -4 }, { 26786, 10, -4 }, { 33816, 10, -4 }, { 39729, 10, -4 }, { 4676, 10, -3 }, { -11377, 10, -4 }, { 7896, 10, -4 }, { -44192, 10, -4 }, { 67504, 10, -4 }, { 82297, 10, -4 }, { -29404, 10, -4 }, { -50318, 10, -4 }, { -51942, 10, -4 }, { -64195, 10, -4 }, { -65818, 10, -4 }, { -71947, 10, -4 }, { 87828, 10, -4 }, { -84404, 10, -4 }, { 19172, 10, -4 }, { 31862, 10, -4 }, { 41241, 10, -4 }, { 54438, 10, -4 }, { 6936, 10, -3 }, { 14691, 10, -4 }, { 87794, 10, -4 }, { 83669, 10, -4 }, { -31024, 10, -4 }, { -44414, 10, -4 }, { -47573, 10, -4 }, { -71844, 10, -4 }, { -8276, 10, -3 }, { 86744, 10, -4 }, { 98458, 10, -4 }, { 82569, 10, -4 }, { -87462, 10, -4 }, { -87801, 10, -4 }, { -89176, 10, -4 } }, y { { 34113, 10, -4 }, { -2555, 10, -3 }, { -23276, 10, -4 }, { -10641, 10, -4 }, { -2726, 10, -4 }, { 9707, 10, -4 }, { 12872, 10, -4 }, { 12703, 10, -4 }, { 2423, 10, -4 }, { 1799, 10, -3 }, { 351, 10, -4 }, { 19913, 10, -4 }, { -4789, 10, -4 }, { 14774, 10, -4 }, { 17113, 10, -4 }, { 31531, 10, -4 }, { -1783, 10, -4 }, { -14861, 10, -4 }, { -16627, 10, -4 }, { -379, 10, -4 }, { -13149, 10, -4 }, { 8267, 10, -4 }, { -14463, 10, -4 }, { 6952, 10, -4 }, { -4413, 10, -4 }, { -29809, 10, -4 }, { -2624, 10, -3 }, { -5425, 10, -4 }, { 29481, 10, -4 }, { -14398, 10, -4 }, { 20479, 10, -4 }, { 3133, 10, -4 }, { 3994, 10, -3 }, { -8318, 10, -4 }, { -16044, 10, -4 }, { 20552, 10, -4 }, { -21042, 10, -4 }, { 17112, 10, -4 }, { 14745, 10, -4 }, { -4794, 10, -4 }, { -3058, 10, -3 }, { -30685, 10, -4 }, { -38289, 10, -4 }, { -35706, 10, -4 }, { -2648, 10, -3 }, { -18226, 10, -4 } }, z { { -701, 10, -4 }, { 7838, 10, -4 }, { -7695, 10, -4 }, { -1075, 10, -4 }, { 3673, 10, -4 }, { -8, 10, -4 }, { -1381, 10, -4 }, { 1339, 10, -4 }, { 2889, 10, -4 }, { 546, 10, -4 }, { -4429, 10, -4 }, { 7884, 10, -4 }, { -3654, 10, -4 }, { 8659, 10, -4 }, { -686, 10, -4 }, { 28, 10, -3 }, { -2087, 10, -4 }, { -1471, 10, -4 }, { 1618, 10, -4 }, { -1545, 10, -4 }, { 3194, 10, -4 }, { -7874, 10, -4 }, { 2685, 10, -4 }, { -8382, 10, -4 }, { -3103, 10, -4 }, { -3491, 10, -4 }, { 698, 10, -3 }, { -962, 10, -3 }, { 12656, 10, -4 }, { -8367, 10, -4 }, { 13825, 10, -4 }, { 8611, 10, -4 }, { 466, 10, -4 }, { -2948, 10, -4 }, { 12476, 10, -4 }, { -1426, 10, -4 }, { 7783, 10, -4 }, { -12406, 10, -4 }, { -12961, 10, -4 }, { -3848, 10, -4 }, { -1436, 10, -3 }, { -1046, 10, -4 }, { 1017, 10, -4 }, { 11556, 10, -4 }, { -3431, 10, -4 }, { 12722, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E799200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 794772, 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 { 45671, 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 { "10411042 1 18410576180350023816", "10740516 88 18337121115206597450", "11135609 99 18412825794235917318", "11273773 46 18408039598687439495", "11409948 8 18272639162097532122", "117089 54 17984709909813153030", "11761917 87 18261969547910401499", "11828532 37 18262246624128716594", "12013929 94 18269273475448646114", "12166972 35 17894351094220675508", "12522641 68 11025804197253791216", "12760667 363 18343297041980865629", "13248334 5 18121500429859446324", "13668630 136 18261108577789830633", "13673619 4 18040433330701147773", "13685833 64 18337109064081518617", "14178184 131 18201434835167673967", "14216079 64 18413669097535688110", "14420673 8 18335702767419346883", "14931854 50 17676481731173470082", "15152005 304 18338812181265107358", "15183329 4 15502369037225519545", "15419008 91 18190436377104728900", "15510794 2 18409443709184604359", "15510800 12 18201447939328580734", "15773216 30 18190468353916904716", "18335252 98 18411417341706001440", "18643901 69 18114745940807837708", "20165401 70 18270679904389504519", "2026 5 18411135849233527435", "20281389 69 10375870779731561268", "21033650 10 17023745589751657965", "21130935 74 18198061585469964609", "21267235 1 18411138030722641452", "21304304 249 18413388731119748950", "21365058 113 17531528788943147245", "21682296 61 18409732902618459651", "23559900 14 18338790247531148025", "270888 7 9295287235911248416", "2851757 41 18340775849704269302", "3004659 81 17967811660916676716", "3383291 50 18335419105977813851", "3627633 1 18266741286119632628", "4107672 100 17458901531828042037", "439807 62 18409449146718754732", "4461854 278 17489868233337509926", "465052 167 18343023323746740292", "5104073 3 17988636351676803752", "54039377 194 18409452479539822462", "54583773 228 18335426782007050476", "5470011 282 17749114387900956974", "5718773 13 18411136935115428458", "59755656 215 18261108539552272194", "6138700 20 18408603647893973739", "636775 8 18339367371192767790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 2673, 10, -2 }, { 354, 10, -2 }, { 8, 10, -1 }, { 389, 10, -2 }, { 47, 10, -2 }, { 1, 10, -2 }, { -3122, 10, -2 }, { 47, 10, -2 }, { 138, 10, -2 }, { 27, 10, -2 }, { -21, 10, -2 }, { -4, 10, -2 }, { 265, 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 { 1120968, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2946, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 6, 14, 8, 17, 18, 21, 22, 15, 7, 20, 12, 16, 1, 11, 4, 10, 9, 13, 19, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.17", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.44", "16 -0.11", "17 0.09", "18 0.57", "19 0.06", "2 -0.36", "20 0.54", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "27 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.55", "6 -0.57", "7 -0.49", "8 0.05", "9 0.12" } }, { 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 { 8, 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 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 1 6 10 15 16 rings", "6 17 21 22 23 24 25 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 9 } } }