PC-Compounds ::= { { id { id cid 54686489 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 35, 7, 5, 7, 10, 7, 8, 9, 6, 11, 8, 13, 12, 22, 23, 14, 24, 25, 15, 26, 17, 18, 16, 27, 28, 29, 30, 16, 31, 32, 19, 33, 20, 34, 21, 36, 21, 37, 38 }, order { single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -2854, 10, -4 }, { 7556, 10, -4 }, { -1301, 10, -3 }, { 3104, 10, -4 }, { -2234, 10, -3 }, { -18861, 10, -4 }, { -542, 10, -4 }, { -5494, 10, -4 }, { 16819, 10, -4 }, { -16738, 10, -4 }, { -35034, 10, -4 }, { 27728, 10, -4 }, { -28352, 10, -4 }, { -26349, 10, -4 }, { -44221, 10, -4 }, { -40907, 10, -4 }, { 37453, 10, -4 }, { 28144, 10, -4 }, { 47597, 10, -4 }, { 38287, 10, -4 }, { 48014, 10, -4 }, { 18062, 10, -4 }, { 18078, 10, -4 }, { -20782, 10, -4 }, { -7761, 10, -4 }, { -38217, 10, -4 }, { -2608, 10, -3 }, { -2891, 10, -3 }, { -35682, 10, -4 }, { -21728, 10, -4 }, { -53957, 10, -4 }, { -48042, 10, -4 }, { 37266, 10, -4 }, { 2074, 10, -3 }, { 6356, 10, -4 }, { 55171, 10, -4 }, { 38627, 10, -4 }, { 55914, 10, -4 } }, y { { 25524, 10, -4 }, { -20685, 10, -4 }, { -13267, 10, -4 }, { 2287, 10, -4 }, { -2509, 10, -4 }, { 10344, 10, -4 }, { -11543, 10, -4 }, { 12458, 10, -4 }, { 339, 10, -3 }, { -26587, 10, -4 }, { -4554, 10, -4 }, { 2795, 10, -4 }, { 20697, 10, -4 }, { -33381, 10, -4 }, { 5878, 10, -4 }, { 18487, 10, -4 }, { -7178, 10, -4 }, { 12216, 10, -4 }, { -7729, 10, -4 }, { 11666, 10, -4 }, { 1694, 10, -4 }, { -4579, 10, -4 }, { 12591, 10, -4 }, { -25957, 10, -4 }, { -32822, 10, -4 }, { -14151, 10, -4 }, { 30724, 10, -4 }, { -43347, 10, -4 }, { -2791, 10, -3 }, { -34616, 10, -4 }, { 4115, 10, -4 }, { 2664, 10, -3 }, { -14589, 10, -4 }, { 20133, 10, -4 }, { 26341, 10, -4 }, { -15493, 10, -4 }, { 19017, 10, -4 }, { 1269, 10, -4 } }, z { { 11125, 10, -4 }, { 6434, 10, -4 }, { -1307, 10, -4 }, { 9167, 10, -4 }, { -2791, 10, -4 }, { 1751, 10, -4 }, { 4725, 10, -4 }, { 7565, 10, -4 }, { 15316, 10, -4 }, { -6051, 10, -4 }, { -8535, 10, -4 }, { 5034, 10, -4 }, { 768, 10, -4 }, { 3484, 10, -4 }, { -9605, 10, -4 }, { -4893, 10, -4 }, { 5751, 10, -4 }, { -5241, 10, -4 }, { -3808, 10, -4 }, { -14801, 10, -4 }, { -14084, 10, -4 }, { 22775, 10, -4 }, { 2113, 10, -3 }, { -16213, 10, -4 }, { -6908, 10, -4 }, { -12471, 10, -4 }, { 4322, 10, -4 }, { -256, 10, -4 }, { 4992, 10, -4 }, { 13343, 10, -4 }, { -14081, 10, -4 }, { -5632, 10, -4 }, { 13697, 10, -4 }, { -593, 10, -3 }, { 14033, 10, -4 }, { -3251, 10, -4 }, { -2279, 10, -3 }, { -21525, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342731900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 590525, 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 { 25394, 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 { "10498660 4 18335980964755729556", "10730089 88 18060430087949518092", "10759866 29 18113896031115005731", "11458722 379 18342453708066988961", "11796584 16 14261340346049797069", "12236239 1 18040146302204720120", "12363563 72 16558755607115635192", "12714826 92 18200321055256970386", "12788726 201 17916307134573083544", "12892183 10 10303819765504435740", "13140716 1 18051392261815713475", "13583140 156 17095528361668918953", "13941206 138 18260832548985418347", "14115302 16 18411415099015407744", "14420673 8 9365142500060170644", "14790565 3 18126573323465117673", "15163728 17 17680416763700284981", "15475509 35 12750081490896298045", "16752209 62 18342449296988019657", "16945 1 18268127903604196057", "19591789 44 18339357586898389139", "19862831 5 18411138022016740268", "19868273 293 18409450297479820170", "200 152 14908179725055063356", "20600515 1 18198315481898016640", "20645476 183 18333727992542533963", "20871999 31 18337956804288429742", "22182313 1 17984692574358788224", "22393880 68 18338811112745314948", "22849339 104 18341063993968313910", "22907989 373 18269854157738827765", "2334 1 17618201246113324555", "23366157 5 17757830023005656315", "23402539 116 18200588103791955108", "23402655 69 18114187441099885380", "23493267 7 18113899347098530515", "23526113 38 17560226054605588000", "23557571 272 18200020893362520616", "23559900 14 18273210916100965328", "23566358 2 18051691345473132573", "2748010 2 17764003050624258883", "3004659 81 18338516319012118046", "3759504 43 18040154007202378531", "4058900 60 18044654192884525861", "474 4 17748828484100612266", "4990 188 17560792213057931653", "9709674 26 18058154206148962169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 902, 10, -2 }, { 277, 10, -2 }, { 124, 10, -2 }, { 537, 10, -2 }, { 167, 10, -2 }, { 5, 10, -2 }, { -143, 10, -2 }, { 41, 10, -1 }, { -292, 10, -2 }, { -22, 10, -2 }, { 79, 10, -2 }, { -27, 10, -2 }, { -35, 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 { 905982, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2248, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 10, 9, 3, 14, 6, 7, 2, 8, 4, 5, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.3", "11 -0.15", "12 -0.14", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "26 0.15", "27 0.15", "3 -0.48", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.15", "38 0.15", "4 -0.12", "5 0.12", "6 0.03", "7 0.62", "8 0.05", "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 { 3, 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 { "5", "1 1 donor", "1 2 acceptor", "6 12 17 18 19 20 21 rings", "6 3 4 5 6 7 8 rings", "6 5 6 11 13 15 16 rings" } } }, count { heavy-atom 21, 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 } } }