PC-Compounds ::= { { id { id cid 63312042 }, 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, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 20, 18, 21, 5, 8, 12, 7, 9, 24, 10, 7, 8, 10, 22, 23, 11, 13, 14, 25, 15, 26, 17, 27, 16, 28, 19, 29, 17, 30, 18, 31, 19, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -43133, 10, -4 }, { -54938, 10, -4 }, { 43473, 10, -4 }, { -215, 10, -4 }, { 42147, 10, -4 }, { 22594, 10, -4 }, { 8677, 10, -4 }, { 31602, 10, -4 }, { -13871, 10, -4 }, { 29632, 10, -4 }, { 31251, 10, -4 }, { 54798, 10, -4 }, { -21748, 10, -4 }, { -19792, 10, -4 }, { 42201, 10, -4 }, { -35549, 10, -4 }, { 54427, 10, -4 }, { -41471, 10, -4 }, { -33593, 10, -4 }, { -36295, 10, -4 }, { -60194, 10, -4 }, { 8268, 10, -4 }, { 5441, 10, -4 }, { 3771, 10, -4 }, { 2617, 10, -3 }, { 22186, 10, -4 }, { 63604, 10, -4 }, { -16598, 10, -4 }, { -14054, 10, -4 }, { 42154, 10, -4 }, { 63005, 10, -4 }, { -37504, 10, -4 }, { -43852, 10, -4 }, { -29294, 10, -4 }, { -31504, 10, -4 }, { -56371, 10, -4 }, { -58574, 10, -4 }, { -71027, 10, -4 } }, y { { 19111, 10, -4 }, { -3441, 10, -4 }, { -2195, 10, -4 }, { -1791, 10, -4 }, { -10596, 10, -4 }, { -991, 10, -3 }, { -12749, 10, -4 }, { -1611, 10, -4 }, { -2174, 10, -4 }, { -15129, 10, -4 }, { 6759, 10, -4 }, { 5167, 10, -4 }, { 8755, 10, -4 }, { -13488, 10, -4 }, { 13796, 10, -4 }, { 8369, 10, -4 }, { 13047, 10, -4 }, { -2945, 10, -4 }, { -13874, 10, -4 }, { 30273, 10, -4 }, { -15373, 10, -4 }, { -14614, 10, -4 }, { -21936, 10, -4 }, { 6628, 10, -4 }, { -221, 10, -2 }, { 7423, 10, -4 }, { 4176, 10, -4 }, { 17278, 10, -4 }, { -22208, 10, -4 }, { 20236, 10, -4 }, { 18879, 10, -4 }, { -22979, 10, -4 }, { 37876, 10, -4 }, { 34765, 10, -4 }, { 27678, 10, -4 }, { -16966, 10, -4 }, { -24053, 10, -4 }, { -14033, 10, -4 } }, z { { 6568, 10, -4 }, { -4607, 10, -4 }, { 4913, 10, -4 }, { 335, 10, -3 }, { 15534, 10, -4 }, { 3737, 10, -4 }, { -146, 10, -4 }, { -2468, 10, -4 }, { 138, 10, -3 }, { 14693, 10, -4 }, { -13973, 10, -4 }, { 1251, 10, -4 }, { 4996, 10, -4 }, { -4229, 10, -4 }, { -17405, 10, -4 }, { 3001, 10, -4 }, { -9609, 10, -4 }, { -2607, 10, -4 }, { -6222, 10, -4 }, { 12234, 10, -4 }, { -1039, 10, -3 }, { -10952, 10, -4 }, { 4912, 10, -4 }, { 7366, 10, -4 }, { 22193, 10, -4 }, { -19894, 10, -4 }, { 748, 10, -3 }, { 9311, 10, -4 }, { -7221, 10, -4 }, { -26131, 10, -4 }, { -1273, 10, -3 }, { -1063, 10, -3 }, { 1447, 10, -3 }, { 5107, 10, -4 }, { 21736, 10, -4 }, { -20531, 10, -4 }, { -3909, 10, -4 }, { -11255, 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 "03C610AA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773741, 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 { 4071, 10, -2 } }, { 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 18272086132405695339", "10498660 4 17846223215615400032", "10595046 47 18410572889935024554", "10670039 82 18342185436131268892", "10688039 33 15936401235263266692", "10912923 1 18334573516767957859", "11056379 131 18060140938451909223", "11796584 16 11241969265843018496", "12107183 9 17760926247100406731", "12236239 1 18334572443068513415", "12390115 104 17560532686113086529", "12403259 415 16343702127627599483", "12596602 18 17966970526210880563", "12633257 1 16733259145126072312", "12788726 201 18342176678893431819", "13631057 29 17824548710422440619", "13675066 3 14562817650671050450", "14386348 63 16271930436524846118", "14528608 73 18408323315177967532", "14739800 52 18269823368004753352", "15348495 7 13045950139385974060", "15806764 133 16702296854274081921", "17844677 252 17489588973840535200", "19377110 9 18335710433687810595", "19427546 20 18412543211553178989", "20157964 124 17458338650050647679", "20511986 3 18261659441731836820", "21033648 29 15502366846491590150", "21033650 10 18128280937736173892", "21065198 48 18335699408074439594", "2297311 6 17489593389599560923", "235170 7 16487259833001146660", "23557571 272 17632864122068811385", "23559900 14 17988352789018620785", "268830 7 17822292336183169921", "2838139 119 17630031905867828432", "341906 21 18130223765976306896", "34797466 226 17274826912717076612", "38570 142 17605866753148568300", "46194498 28 16773515581286115624", "474 4 17749112222799362018", "5104073 3 18260269616200583264", "5281201 14 15554451794973872296", "542803 24 18408887334562499042", "543368 44 18336267950017387917", "633830 44 18189061910175584299", "7237137 82 18342734109972178669", "9849439 229 17554060835971194513" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1458, 10, -2 }, { 21, 10, -1 }, { 132, 10, -2 }, { 121, 10, -2 }, { 127, 10, -2 }, { 4, 10, -2 }, { 196, 10, -2 }, { 264, 10, -2 }, { 211, 10, -2 }, { -54, 10, -2 }, { -111, 10, -2 }, { 15, 10, -2 }, { -329, 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 { 87801, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 58, 49, 38, 68, 11, 63, 5, 55, 8, 3, 34, 50, 47, 23, 48, 61, 41, 57, 19, 67, 25, 4, 35, 40, 20, 42, 26, 13, 46, 14, 15, 62, 39, 56, 1, 29, 22, 54, 60, 43, 7, 65, 6, 37, 66, 32, 21, 52, 10, 31, 36, 24, 59, 64, 44, 17, 51, 45, 53, 9, 16, 27, 33, 18, 12, 30, 28 } } } } }, 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 -0.36", "10 0.14", "11 -0.11", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.6", "30 0.15", "31 0.15", "32 0.15", "4 -0.87", "5 -0.71", "6 -0.18", "7 0.55", "8 -0.2", "9 0.1" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 3 5 6 8 10 rings", "6 3 8 11 12 15 17 rings", "6 9 13 14 16 18 19 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 1 } } }