PC-Compounds ::= { { id { id cid 10872661 }, 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 }, element { br, p, f, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 17, 4, 5, 6, 8, 8, 9, 10, 18, 21, 11, 22, 13, 14, 23, 15, 16, 24, 12, 17, 18, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 19, 20, 20, 38, 39, 40, 41, 42 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 3, bottom 11, below 22, 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 }, conformers { { x { { 5776, 10, -4 }, { -14923, 10, -4 }, { -5744, 10, -4 }, { -10286, 10, -4 }, { -2899, 10, -3 }, { -15751, 10, -4 }, { 40209, 10, -4 }, { -3544, 10, -4 }, { -17412, 10, -4 }, { -35155, 10, -4 }, { 10914, 10, -4 }, { 18881, 10, -4 }, { -16592, 10, -4 }, { -11662, 10, -4 }, { -47795, 10, -4 }, { -38093, 10, -4 }, { 16296, 10, -4 }, { 32367, 10, -4 }, { 29782, 10, -4 }, { 37818, 10, -4 }, { 53904, 10, -4 }, { -7184, 10, -4 }, { -27893, 10, -4 }, { -28448, 10, -4 }, { 14729, 10, -4 }, { -18953, 10, -4 }, { -23952, 10, -4 }, { -664, 10, -3 }, { -1089, 10, -4 }, { -12141, 10, -4 }, { -17106, 10, -4 }, { -5486, 10, -3 }, { -45423, 10, -4 }, { -52736, 10, -4 }, { -42678, 10, -4 }, { -28961, 10, -4 }, { -4482, 10, -3 }, { 34198, 10, -4 }, { 48203, 10, -4 }, { 59166, 10, -4 }, { 58643, 10, -4 }, { 54934, 10, -4 } }, y { { -32648, 10, -4 }, { 14, 10, -2 }, { -3753, 10, -4 }, { 16558, 10, -4 }, { 302, 10, -4 }, { -1709, 10, -4 }, { 12301, 10, -4 }, { -8888, 10, -4 }, { 27338, 10, -4 }, { -12364, 10, -4 }, { -8674, 10, -4 }, { 1649, 10, -4 }, { 26289, 10, -4 }, { 40468, 10, -4 }, { -10839, 10, -4 }, { -18143, 10, -4 }, { -18423, 10, -4 }, { 2224, 10, -4 }, { -17848, 10, -4 }, { -7524, 10, -4 }, { 12284, 10, -4 }, { -19147, 10, -4 }, { 26733, 10, -4 }, { -1907, 10, -3 }, { 9303, 10, -4 }, { 359, 10, -2 }, { 19204, 10, -4 }, { 23176, 10, -4 }, { 41405, 10, -4 }, { 40849, 10, -4 }, { 49059, 10, -4 }, { -4017, 10, -4 }, { -648, 10, -3 }, { -20473, 10, -4 }, { -10687, 10, -4 }, { -2172, 10, -3 }, { -26755, 10, -4 }, { -2536, 10, -3 }, { -7681, 10, -4 }, { 3417, 10, -4 }, { 20986, 10, -4 }, { 13507, 10, -4 } }, z { { 12478, 10, -4 }, { 24, 10, -2 }, { -19172, 10, -4 }, { -934, 10, -4 }, { -5545, 10, -4 }, { 17075, 10, -4 }, { -8745, 10, -4 }, { -6742, 10, -4 }, { 488, 10, -3 }, { -7028, 10, -4 }, { -2687, 10, -4 }, { -7547, 10, -4 }, { 20033, 10, -4 }, { -211, 10, -4 }, { -15352, 10, -4 }, { 6732, 10, -4 }, { 565, 10, -3 }, { -4031, 10, -4 }, { 9165, 10, -4 }, { 4325, 10, -4 }, { -4746, 10, -4 }, { -7317, 10, -4 }, { 1733, 10, -4 }, { -1248, 10, -3 }, { -14053, 10, -4 }, { 24734, 10, -4 }, { 23932, 10, -4 }, { 23375, 10, -4 }, { 2504, 10, -4 }, { -11148, 10, -4 }, { 3823, 10, -4 }, { -10497, 10, -4 }, { -25117, 10, -4 }, { -16932, 10, -4 }, { 13314, 10, -4 }, { 11569, 10, -4 }, { 6009, 10, -4 }, { 15667, 10, -4 }, { 745, 10, -3 }, { -8443, 10, -4 }, { -9406, 10, -4 }, { 609, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A5E75500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 48885, 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 { 30446, 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 { "10366900 7 18340208587296630114", "10670039 82 18337124427675831388", "10871710 139 18339372923720701156", "1100329 8 17976269250233138210", "11045515 52 18334853961316845669", "12403260 363 18263071150833783138", "12788726 201 18201151032618569713", "13140716 1 17903646520704828528", "13911987 19 18189622811471504974", "14178342 30 17975394842379419650", "14787075 74 18193277622450308958", "15375358 24 15574712512792409246", "15420108 30 15819570071743182361", "18222031 100 17560506422129693039", "18981168 100 16772393898535646626", "192875 21 18187916266620138458", "200 152 18334849528646812903", "20510252 161 18410860966434575466", "20600515 1 17415860216891987599", "21049683 271 18117558646961763285", "21330990 113 15812854997407040891", "22907989 373 18058720291697833781", "23402539 116 18271528683856707759", "23419403 2 17772438357846554873", "23557571 272 17988354858686162657", "23558518 356 18050281467077306867", "23559900 14 17967524684181779498", "23598288 3 18129370510867558837", "312423 11 18337118865123054550", "532947 4 17909820273752028289", "5486654 2 18263367039277510398", "7097593 13 17758395175823516050", "7164475 11 18268985401834729679", "7615 1 18264486179000443402", "7832392 63 17760084021515283218", "81228 2 18127987317045468489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41121, 10, -2 }, { 814, 10, -2 }, { 38, 10, -1 }, { 149, 10, -2 }, { 371, 10, -2 }, { 264, 10, -2 }, { 22, 10, -2 }, { -55, 10, -2 }, { -246, 10, -2 }, { -163, 10, -2 }, { 165, 10, -2 }, { -92, 10, -2 }, { 0, 10, 0 }, { -181, 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 { 801124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2532, 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 { 2, 40, 48, 55, 10, 22, 56, 9, 57, 47, 12, 8, 43, 50, 35, 42, 51, 17, 38, 29, 33, 41, 5, 14, 26, 30, 34, 37, 46, 23, 24, 53, 31, 25, 19, 44, 20, 1, 54, 3, 39, 49, 52, 45, 58, 11, 27, 32, 4, 36, 16, 28, 15, 13, 21, 6, 18, 7 } } } } }, 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 -0.11", "10 0.28", "11 -0.14", "12 -0.15", "17 0.11", "18 0.08", "19 -0.15", "2 1.24", "20 -0.15", "21 0.28", "25 0.15", "3 -0.34", "38 0.15", "39 0.15", "4 -0.55", "5 -0.55", "6 -0.7", "7 -0.36", "8 0.48", "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 { 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 { "6", "1 1 hydrophobe", "1 6 acceptor", "1 7 acceptor", "3 10 15 16 hydrophobe", "3 9 13 14 hydrophobe", "6 11 12 17 18 19 20 rings" } } }, count { heavy-atom 21, 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 } } }