PC-Compounds ::= { { id { id cid 3045400 }, 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, 43, 44, 45, 46, 47, 48 }, element { f, o, o, n, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28 }, aid2 { 17, 19, 27, 28, 7, 10, 13, 8, 12, 9, 19, 38, 8, 9, 29, 30, 31, 32, 33, 11, 14, 12, 15, 16, 34, 35, 36, 17, 37, 18, 39, 20, 21, 18, 40, 22, 23, 41, 24, 42, 26, 27, 25, 43, 25, 44, 45, 28, 46, 47, 48 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 29, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 15506, 10, -4 }, { 37339, 10, -4 }, { 57079, 10, -4 }, { -763, 10, -4 }, { -19332, 10, -4 }, { 22782, 10, -4 }, { 452, 10, -4 }, { -5307, 10, -4 }, { 15156, 10, -4 }, { -1593, 10, -4 }, { -11596, 10, -4 }, { -22025, 10, -4 }, { 2616, 10, -4 }, { 7386, 10, -4 }, { -12271, 10, -4 }, { -36366, 10, -4 }, { 6673, 10, -4 }, { -3104, 10, -4 }, { 33622, 10, -4 }, { -40511, 10, -4 }, { -45466, 10, -4 }, { 40638, 10, -4 }, { -53927, 10, -4 }, { -58882, 10, -4 }, { -63111, 10, -4 }, { 35416, 10, -4 }, { 53677, 10, -4 }, { 45911, 10, -4 }, { -5081, 10, -4 }, { -4833, 10, -4 }, { 28, 10, -3 }, { 19418, 10, -4 }, { 16004, 10, -4 }, { 13312, 10, -4 }, { -3023, 10, -4 }, { 4, 10, -3 }, { 15297, 10, -4 }, { 20828, 10, -4 }, { -19852, 10, -4 }, { -3602, 10, -4 }, { -33687, 10, -4 }, { -42386, 10, -4 }, { -57236, 10, -4 }, { -66034, 10, -4 }, { -73559, 10, -4 }, { 25395, 10, -4 }, { 61595, 10, -4 }, { 46999, 10, -4 } }, y { { 31913, 10, -4 }, { -15349, 10, -4 }, { 12638, 10, -4 }, { -13325, 10, -4 }, { -1661, 10, -3 }, { -17345, 10, -4 }, { -24084, 10, -4 }, { -20479, 10, -4 }, { -28099, 10, -4 }, { 5, 10, -4 }, { 4501, 10, -4 }, { -4959, 10, -4 }, { -16388, 10, -4 }, { 9669, 10, -4 }, { 179, 10, -2 }, { -985, 10, -4 }, { 23045, 10, -4 }, { 27139, 10, -4 }, { -11565, 10, -4 }, { 7465, 10, -4 }, { -5767, 10, -4 }, { -816, 10, -4 }, { 11181, 10, -4 }, { -205, 10, -3 }, { 6424, 10, -4 }, { 775, 10, -3 }, { 2292, 10, -4 }, { 15901, 10, -4 }, { -32777, 10, -4 }, { -29298, 10, -4 }, { -12676, 10, -4 }, { -31412, 10, -4 }, { -36509, 10, -4 }, { -15075, 10, -4 }, { -1003, 10, -3 }, { -26765, 10, -4 }, { 688, 10, -3 }, { -14461, 10, -4 }, { 21257, 10, -4 }, { 37516, 10, -4 }, { 11123, 10, -4 }, { -12309, 10, -4 }, { 17728, 10, -4 }, { -5739, 10, -4 }, { 9308, 10, -4 }, { 8231, 10, -4 }, { -1495, 10, -4 }, { 24074, 10, -4 } }, z { { -14474, 10, -4 }, { -13314, 10, -4 }, { 11134, 10, -4 }, { -12676, 10, -4 }, { 9914, 10, -4 }, { 4474, 10, -4 }, { -2657, 10, -4 }, { 11082, 10, -4 }, { -1049, 10, -4 }, { -8789, 10, -4 }, { 87, 10, -4 }, { 5016, 10, -4 }, { -26529, 10, -4 }, { -13695, 10, -4 }, { 4203, 10, -4 }, { 4075, 10, -4 }, { -9696, 10, -4 }, { -702, 10, -4 }, { -221, 10, -3 }, { -6161, 10, -4 }, { 13438, 10, -4 }, { 4946, 10, -4 }, { -7044, 10, -4 }, { 12552, 10, -4 }, { 2311, 10, -4 }, { 14601, 10, -4 }, { 3008, 10, -4 }, { 18156, 10, -4 }, { -6455, 10, -4 }, { 17589, 10, -4 }, { 16382, 10, -4 }, { -10573, 10, -4 }, { 5928, 10, -4 }, { -28438, 10, -4 }, { -3345, 10, -3 }, { -28919, 10, -4 }, { -20619, 10, -4 }, { 14006, 10, -4 }, { 1123, 10, -3 }, { 2452, 10, -4 }, { -13776, 10, -4 }, { 21547, 10, -4 }, { -15054, 10, -4 }, { 19846, 10, -4 }, { 1616, 10, -4 }, { 18616, 10, -4 }, { -3294, 10, -4 }, { 25136, 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 "002E781800000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 937283, 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 { 45686, 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 { "10006869 2 18264755572091900978", "10165383 225 18059855087035256440", "10906281 52 18264791920611324821", "1100329 8 18262524813254478978", "11112241 14 17844791775708386217", "11112662 9 17060335240795164460", "11578080 2 15050352011976875385", "11646440 116 18337402582146527761", "12011746 2 18410018702094636902", "12035758 1 18186803595376208329", "12403259 226 17906175044887361886", "12633257 1 17895193358650095987", "12969540 114 18340750585972586535", "13140716 1 18191310587552845889", "13402501 40 18411415112048022560", "14020679 6 17531810271812849456", "14170010 4 18408042893090788353", "144659 39 17489029370252563615", "14840074 17 18130783456281659357", "14955137 171 18408609187958713161", "15840311 113 17702398269066810673", "17349148 13 18342751701889041557", "1813 80 15140960638506240662", "18785283 64 17968950819535327101", "21033648 29 18114184099330550851", "21304253 335 18342183224259943389", "22182313 1 18263917757011001317", "23559900 14 18042698203778486662", "34797466 226 17489591134731330487", "350125 39 18264485088627844074", "3524813 1 18272083882148280618", "3680242 22 17967816007159447057", "392239 28 18262236620970114418", "394222 165 16300391329665245206", "4093350 32 17703797964358544205", "445580 13 18202280265077175041", "5104073 3 18190463745146847185", "8509985 295 17894919529084255405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54227, 10, -2 }, { 1186, 10, -2 }, { 288, 10, -2 }, { 167, 10, -2 }, { 557, 10, -2 }, { 18, 10, -2 }, { 48, 10, -2 }, { 337, 10, -2 }, { -512, 10, -2 }, { -178, 10, -2 }, { 6, 10, -1 }, { -55, 10, -2 }, { -11, 10, -2 }, { 139, 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 { 1191878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2925, 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 { 8, 16, 20, 30, 10, 34, 33, 12, 19, 4, 5, 29, 35, 13, 17, 32, 26, 18, 28, 22, 14, 2, 3, 24, 31, 7, 9, 25, 1, 27, 21, 37, 6, 11, 36, 23, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.1", "11 0.09", "12 0.28", "13 0.37", "14 -0.15", "15 -0.15", "16 0.09", "17 0.19", "18 -0.15", "19 0.72", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.01", "3 -0.28", "37 0.15", "38 0.37", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.7", "6 -0.73", "7 0.37", "8 0.25", "9 0.3" } }, { 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 { 56, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 donor", "5 3 22 26 27 28 rings", "6 10 11 14 15 17 18 rings", "6 16 20 21 23 24 25 rings", "7 4 5 7 8 10 11 12 rings" } } }, count { heavy-atom 28, 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 2 } } }