PC-Compounds ::= { { id { id cid 56841916 }, 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 { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 2, 3, 4, 9, 34, 6, 7, 19, 20, 11, 12, 13, 21, 22, 9, 10, 14, 11, 12, 15, 23, 24, 16, 25, 26, 17, 27, 18, 28, 29, 30, 31, 18, 32, 33 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 16111, 10, -4 }, { 19398, 10, -4 }, { 6645, 10, -4 }, { 28654, 10, -4 }, { -27684, 10, -4 }, { -13157, 10, -4 }, { -36504, 10, -4 }, { 14197, 10, -4 }, { 7759, 10, -4 }, { 6745, 10, -4 }, { -583, 10, -3 }, { -6924, 10, -4 }, { -51343, 10, -4 }, { 27866, 10, -4 }, { 13182, 10, -4 }, { -59981, 10, -4 }, { 34098, 10, -4 }, { 26771, 10, -4 }, { -30474, 10, -4 }, { -29662, 10, -4 }, { -34793, 10, -4 }, { -33616, 10, -4 }, { -10981, 10, -4 }, { -12744, 10, -4 }, { -54385, 10, -4 }, { -53082, 10, -4 }, { 34149, 10, -4 }, { 7651, 10, -4 }, { -58705, 10, -4 }, { -70551, 10, -4 }, { -57405, 10, -4 }, { 44652, 10, -4 }, { 31623, 10, -4 }, { 25069, 10, -4 } }, y { { -23661, 10, -4 }, { -24947, 10, -4 }, { -34164, 10, -4 }, { -22328, 10, -4 }, { 2228, 10, -4 }, { 2864, 10, -4 }, { 1758, 10, -4 }, { 4088, 10, -4 }, { -8283, 10, -4 }, { 16026, 10, -4 }, { -8875, 10, -4 }, { 1524, 10, -3 }, { 708, 10, -4 }, { 4873, 10, -4 }, { 28395, 10, -4 }, { -157, 10, -4 }, { 17249, 10, -4 }, { 28988, 10, -4 }, { 10877, 10, -4 }, { -6574, 10, -4 }, { 10741, 10, -4 }, { -6823, 10, -4 }, { -18354, 10, -4 }, { 24369, 10, -4 }, { 9424, 10, -4 }, { -8175, 10, -4 }, { -3758, 10, -4 }, { 37699, 10, -4 }, { 8721, 10, -4 }, { -885, 10, -4 }, { -8975, 10, -4 }, { 17729, 10, -4 }, { 3862, 10, -3 }, { -32605, 10, -4 } }, z { { -177, 10, -4 }, { 15756, 10, -4 }, { -349, 10, -3 }, { -7353, 10, -4 }, { -9714, 10, -4 }, { -6399, 10, -4 }, { 2855, 10, -4 }, { -151, 10, -4 }, { -1816, 10, -4 }, { -1658, 10, -4 }, { -4919, 10, -4 }, { -4783, 10, -4 }, { -66, 10, -3 }, { 2975, 10, -4 }, { 7, 10, -4 }, { 11821, 10, -4 }, { 4593, 10, -4 }, { 3112, 10, -4 }, { -15873, 10, -4 }, { -15969, 10, -4 }, { 8923, 10, -4 }, { 906, 10, -3 }, { -6188, 10, -4 }, { -5941, 10, -4 }, { -6569, 10, -4 }, { -6843, 10, -4 }, { 4781, 10, -4 }, { -1097, 10, -4 }, { 18096, 10, -4 }, { 9072, 10, -4 }, { 17774, 10, -4 }, { 7121, 10, -4 }, { 44, 10, -2 }, { 18283, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036356BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 38824, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35604, 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 { "10382601 240 18409443708710026145", "10411042 1 18051975818484962422", "10493431 412 18195804304476851040", "10967382 1 18411128160903600204", "10980938 120 18412537726051682373", "114674 6 18186806842419411891", "12035758 1 18410564090311933178", "12107183 9 17838910239889557817", "12390115 104 17836379511050079225", "12553582 1 18196362624619155447", "12592029 89 18409164441330805105", "12644460 14 18411138026364195483", "13140716 1 18193546998678362976", "13533116 47 18410583868926156507", "13583140 156 16518180402145367117", "14252887 29 18113622287712267969", "14790565 3 18193284215415928397", "15309172 13 18264761241385668477", "15475509 35 17240762835797919947", "15475509 84 17914060802706895345", "15502708 68 18337943592905892628", "15906896 17 17624128708539708270", "16945 1 18339345436045707116", "1813 80 17700428991373765630", "18785283 64 18334577974975795716", "19591789 44 18193553587205550822", "19784866 9 18343303703860218361", "20157964 124 18411978062644982925", "20645477 70 18336528457580587575", "20739085 24 18338808805578061389", "21041028 32 18198058080027993113", "21065199 12 18335146389024448897", "21197605 99 18048044261858295851", "21421861 104 18339364067740385969", "21524375 3 18123457538996369092", "21731228 192 18120649394836372048", "22182313 1 18192976158859560660", "2255824 54 18413108351027298207", "2334 1 17833255798784054020", "23419403 2 17827117062257481610", "23558518 356 17759796344774491654", "23598291 2 17988628689006338927", "2748010 2 18048590714525120228", "3071541 250 18269276755578950214", "3091708 16 9617999413174451302", "31174 14 18336263453492220383", "33824 294 18408885161393306947", "3421961 26 18337956680014069963", "42630746 31 18341612637743640229", "458136 41 18337393845581764589", "465052 167 17749385996578328240", "474 4 18268992149603196657", "5104073 3 17977086183595217120", "58807428 26 18193819643381622400", "633830 44 18129664252123648133", "7364860 26 18412823568899161918", "81228 2 17116047215785933840", "81539 233 18334852857082664189", "8272917 22 18341899588872315941", "9841814 1 18264206920216671779", "9999458 23 18335986462319306004" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35667, 10, -2 }, { 806, 10, -2 }, { 344, 10, -2 }, { 95, 10, -2 }, { 1617, 10, -2 }, { 164, 10, -2 }, { 17, 10, -2 }, { -197, 10, -2 }, { 264, 10, -2 }, { -454, 10, -2 }, { 2, 10, -1 }, { 36, 10, -2 }, { 25, 10, -2 }, { 16, 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 { 745202, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2026, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 8, 15, 20, 7, 16, 21, 2, 13, 18, 5, 19, 17, 3, 12, 4, 9, 6, 11, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.49", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "2 -0.68", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "3 -0.65", "32 0.15", "33 0.15", "34 0.5", "4 -0.65", "5 0.14", "6 -0.14", "9 -0.01" } }, { 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 { 4, 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 { "7", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 6 8 9 10 11 12 rings", "6 8 10 14 15 17 18 rings" } } }, count { heavy-atom 18, 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 } } }