PC-Compounds ::= { { id { id cid 24805450 }, 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, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 18, 19, 19, 20, 20 }, aid2 { 10, 16, 11, 18, 17, 31, 16, 18, 7, 8, 12, 9, 21, 22, 10, 11, 14, 23, 24, 13, 15, 16, 25, 17, 26, 27, 28, 29, 17, 30, 19, 20, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -31543, 10, -4 }, { 16593, 10, -4 }, { -6379, 10, -4 }, { -4375, 10, -3 }, { 24687, 10, -4 }, { -8553, 10, -4 }, { 3368, 10, -4 }, { -7447, 10, -4 }, { 7648, 10, -4 }, { -19013, 10, -4 }, { 4621, 10, -4 }, { -20598, 10, -4 }, { -18844, 10, -4 }, { 19863, 10, -4 }, { 4949, 10, -4 }, { -32893, 10, -4 }, { -6765, 10, -4 }, { 26176, 10, -4 }, { 38566, 10, -4 }, { 49315, 10, -4 }, { 868, 10, -4 }, { 11566, 10, -4 }, { 977, 10, -3 }, { -532, 10, -4 }, { -21848, 10, -4 }, { -28033, 10, -4 }, { 17688, 10, -4 }, { 22894, 10, -4 }, { 28322, 10, -4 }, { 14302, 10, -4 }, { 2799, 10, -4 }, { 38865, 10, -4 }, { 58444, 10, -4 }, { 49366, 10, -4 } }, y { { -2364, 10, -4 }, { -339, 10, -4 }, { -41565, 10, -4 }, { 16329, 10, -4 }, { -13853, 10, -4 }, { 14098, 10, -4 }, { 23233, 10, -4 }, { -336, 10, -4 }, { 2622, 10, -3 }, { -8125, 10, -4 }, { -682, 10, -3 }, { 19304, 10, -4 }, { -21901, 10, -4 }, { 35277, 10, -4 }, { -20623, 10, -4 }, { 1122, 10, -3 }, { -2815, 10, -3 }, { -4926, 10, -4 }, { 2903, 10, -4 }, { 417, 10, -4 }, { 32799, 10, -4 }, { 19349, 10, -4 }, { 17229, 10, -4 }, { 31321, 10, -4 }, { 29926, 10, -4 }, { -27674, 10, -4 }, { 44902, 10, -4 }, { 37234, 10, -4 }, { 30756, 10, -4 }, { -25565, 10, -4 }, { -44198, 10, -4 }, { 10447, 10, -4 }, { 6074, 10, -4 }, { -7152, 10, -4 } }, z { { -2888, 10, -4 }, { 435, 10, -3 }, { 7433, 10, -4 }, { -7818, 10, -4 }, { -12949, 10, -4 }, { -1945, 10, -4 }, { -1553, 10, -4 }, { 57, 10, -3 }, { 12761, 10, -4 }, { 13, 10, -4 }, { 3521, 10, -4 }, { -4681, 10, -4 }, { 2275, 10, -4 }, { 13034, 10, -4 }, { 5815, 10, -4 }, { -5301, 10, -4 }, { 5192, 10, -4 }, { -475, 10, -3 }, { -2772, 10, -4 }, { -10306, 10, -4 }, { -6371, 10, -4 }, { -7672, 10, -4 }, { 18602, 10, -4 }, { 18016, 10, -4 }, { -657, 10, -3 }, { 1766, 10, -4 }, { 829, 10, -3 }, { 23368, 10, -4 }, { 7803, 10, -4 }, { 8371, 10, -4 }, { 9287, 10, -4 }, { 4987, 10, -4 }, { -877, 10, -3 }, { -18072, 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 "017A804A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 647232, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35547, 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 17686629351899822554", "10967382 1 18192987119811005523", "11112241 14 16556479760065319480", "11680986 33 17979637058548927465", "12035758 1 18339644537309439393", "12293681 160 18269837515036123760", "12788726 201 18198629826686197624", "13140716 1 15601179234894048235", "13149001 5 18341050812897908516", "14178342 30 16680893451484654259", "14790565 3 18266190447773201137", "16945 1 18337660992874519339", "19591789 44 18335987557910265619", "20510252 161 18339090284912672626", "20871999 31 18410576214271438551", "20905425 154 17834403701892600668", "21029758 11 18272651225342159504", "21141583 151 18270402681282093500", "21339142 51 18340215180055721814", "22182313 1 17975403930672375895", "2334 1 18192705876889155361", "23402539 116 18411694370900755726", "23419403 2 17559671935352911994", "23526113 38 18270962349468875116", "23557571 272 18269574843895408806", "23558518 356 18122330531267421981", "23559900 14 18412547605325496886", "2748010 2 17976817910851490659", "3084891 72 18339921507271949578", "3250762 1 18051973911534781008", "350125 39 18336275647263232169", "394222 165 17605275073462597600", "7364860 26 17831574280206461571", "81228 2 17755577488578106979", "84936 31 16842497923031996572", "9709674 26 18124870419975455932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38224, 10, -2 }, { 611, 10, -2 }, { 413, 10, -2 }, { 104, 10, -2 }, { 343, 10, -2 }, { 81, 10, -2 }, { -8, 10, -2 }, { -149, 10, -2 }, { 266, 10, -2 }, { -79, 10, -2 }, { -167, 10, -2 }, { 5, 10, -1 }, { -3, 10, -1 }, { 162, 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 { 8167, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2099, 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 { 1, 6, 10, 8, 7, 11, 4, 5, 13, 9, 3, 15, 14, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.23", "10 0.08", "11 0.08", "12 -0.14", "13 -0.15", "15 -0.15", "16 0.71", "17 0.08", "18 0.71", "19 -0.14", "2 -0.23", "20 -0.3", "25 0.15", "26 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.17", "7 0.14", "8 0.03" } }, { 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 { 5, 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 14 hydrophobe", "1 20 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 1 6 8 10 12 16 rings", "6 8 10 11 13 15 17 rings" } } }, count { heavy-atom 20, 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 3 } } }