PC-Compounds ::= { { id { id cid 443652 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, o, o, o, o, o, o, o, o, c, 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, h, h, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 16, 17, 17, 19, 13, 43, 14, 44, 15, 45, 18, 46, 20, 24, 25, 52, 31, 34, 32, 35, 30, 53, 33, 54, 14, 15, 36, 16, 37, 17, 38, 18, 39, 40, 41, 42, 20, 21, 23, 22, 47, 24, 25, 26, 27, 28, 29, 32, 48, 31, 49, 30, 50, 30, 51, 33, 33, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 16, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 17, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 18, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 2, bottom 15, below 40, parity clockwise, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 6196, 10, -4 }, { 2808, 10, -4 }, { 36355, 10, -4 }, { 23849, 10, -4 }, { 16782, 10, -4 }, { -48, 10, -2 }, { -19308, 10, -4 }, { -47014, 10, -4 }, { 32423, 10, -4 }, { 24524, 10, -4 }, { -66523, 10, -4 }, { 40714, 10, -4 }, { 22835, 10, -4 }, { 22053, 10, -4 }, { 18565, 10, -4 }, { 8506, 10, -4 }, { 537, 10, -3 }, { 7918, 10, -4 }, { -8931, 10, -4 }, { -8788, 10, -4 }, { -20836, 10, -4 }, { -32891, 10, -4 }, { 4247, 10, -4 }, { -31729, 10, -4 }, { -4543, 10, -3 }, { 8311, 10, -4 }, { 12294, 10, -4 }, { -43018, 10, -4 }, { -5671, 10, -3 }, { -55505, 10, -4 }, { 24568, 10, -4 }, { 20585, 10, -4 }, { 28713, 10, -4 }, { 41806, 10, -4 }, { 32061, 10, -4 }, { 16807, 10, -4 }, { 30221, 10, -4 }, { 26445, 10, -4 }, { 352, 10, -4 }, { -2644, 10, -4 }, { 15482, 10, -4 }, { 9237, 10, -4 }, { 4194, 10, -3 }, { 25747, 10, -4 }, { 13922, 10, -4 }, { -5945, 10, -4 }, { -21518, 10, -4 }, { 1983, 10, -4 }, { 9068, 10, -4 }, { -4194, 10, -3 }, { -66462, 10, -4 }, { -38858, 10, -4 }, { -63855, 10, -4 }, { 41736, 10, -4 }, { 48912, 10, -4 }, { 36622, 10, -4 }, { 47329, 10, -4 }, { 26043, 10, -4 }, { 41228, 10, -4 }, { 34792, 10, -4 } }, y { { 18515, 10, -4 }, { 557, 10, -3 }, { 39702, 10, -4 }, { 50077, 10, -4 }, { 24862, 10, -4 }, { 25054, 10, -4 }, { -16659, 10, -4 }, { 1774, 10, -3 }, { -17303, 10, -4 }, { -4461, 10, -3 }, { -15168, 10, -4 }, { -37273, 10, -4 }, { 36967, 10, -4 }, { 36827, 10, -4 }, { 23517, 10, -4 }, { 31473, 10, -4 }, { 18734, 10, -4 }, { 30138, 10, -4 }, { 488, 10, -4 }, { -11746, 10, -4 }, { 6296, 10, -4 }, { 866, 10, -4 }, { -18472, 10, -4 }, { -10406, 10, -4 }, { 6726, 10, -4 }, { -2848, 10, -3 }, { -14711, 10, -4 }, { -15788, 10, -4 }, { 1316, 10, -4 }, { -9923, 10, -4 }, { -2104, 10, -3 }, { -34809, 10, -4 }, { -31091, 10, -4 }, { -6822, 10, -4 }, { -40568, 10, -4 }, { 45134, 10, -4 }, { 30649, 10, -4 }, { 16039, 10, -4 }, { 38133, 10, -4 }, { 25526, 10, -4 }, { 23138, 10, -4 }, { 39756, 10, -4 }, { 325, 10, -2 }, { 49482, 10, -4 }, { 16214, 10, -4 }, { 16523, 10, -4 }, { 15014, 10, -4 }, { -314, 10, -2 }, { -6903, 10, -4 }, { -24556, 10, -4 }, { 5876, 10, -4 }, { 22976, 10, -4 }, { -22897, 10, -4 }, { -44224, 10, -4 }, { -9683, 10, -4 }, { 2398, 10, -4 }, { -5028, 10, -4 }, { -3407, 10, -3 }, { -35402, 10, -4 }, { -49522, 10, -4 } }, z { { -4243, 10, -4 }, { 14872, 10, -4 }, { 13874, 10, -4 }, { -10033, 10, -4 }, { 30146, 10, -4 }, { -28572, 10, -4 }, { -476, 10, -3 }, { 15471, 10, -4 }, { -24073, 10, -4 }, { 14467, 10, -4 }, { -12806, 10, -4 }, { -6764, 10, -4 }, { 10166, 10, -4 }, { -5101, 10, -4 }, { 16049, 10, -4 }, { -9798, 10, -4 }, { 9989, 10, -4 }, { -24982, 10, -4 }, { 9804, 10, -4 }, { 1173, 10, -4 }, { 11776, 10, -4 }, { 5619, 10, -4 }, { -921, 10, -4 }, { -2582, 10, -4 }, { 7586, 10, -4 }, { 783, 10, -3 }, { -11618, 10, -4 }, { -8768, 10, -4 }, { 1393, 10, -4 }, { -6777, 10, -4 }, { -13587, 10, -4 }, { 5862, 10, -4 }, { -4847, 10, -4 }, { -21728, 10, -4 }, { 25881, 10, -4 }, { 14309, 10, -4 }, { -9059, 10, -4 }, { 1451, 10, -3 }, { -6662, 10, -4 }, { 13205, 10, -4 }, { -28685, 10, -4 }, { -30006, 10, -4 }, { 10485, 10, -4 }, { -19546, 10, -4 }, { 33557, 10, -4 }, { -24042, 10, -4 }, { 18156, 10, -4 }, { 16175, 10, -4 }, { -18462, 10, -4 }, { -15094, 10, -4 }, { 2925, 10, -4 }, { 1566, 10, -3 }, { -18073, 10, -4 }, { -39, 10, -4 }, { -1391, 10, -3 }, { -18901, 10, -4 }, { -30992, 10, -4 }, { 32314, 10, -4 }, { 22864, 10, -4 }, { 3153, 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 "0006C50400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1332513, 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 { 96523, 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 { "10675989 125 18200324349544911665", "10721379 63 18342745130425275785", "11045515 52 18120661227576689495", "11578080 2 18045483249477310668", "12156800 1 16807269334028174868", "12160290 23 17111312727143186795", "12788726 201 17686068192694121050", "13004483 165 17903649475030320465", "133893 2 18340779203682356803", "13540713 5 17989209248995450147", "14068700 675 18059591152505068012", "14415361 192 18189325789715456880", "14955137 171 17625584170246541379", "15439362 3 18338241573589933261", "1813 80 18269829822813181891", "18681886 176 17846787290776744422", "20567600 347 17913204540418834247", "20600515 1 17771336475132646075", "20642791 239 18194992714650305250", "21133665 82 18055347197079189392", "21304303 282 16461891625899510628", "23366157 5 18410289233584419811", "23559900 14 17775283842489016347", "3298306 158 17842001279906215092", "4017518 198 18055636368504996684", "4058900 60 18192157211780786704", "4409770 3 17182765581564973595", "5081480 168 18338509751806429421", "5171179 24 18263065644754236317", "5265222 85 17695069194907503456", "7164475 11 17758684343118828310", "9981440 41 18050565450309293491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64985, 10, -2 }, { 953, 10, -2 }, { 666, 10, -2 }, { 241, 10, -2 }, { 1703, 10, -2 }, { 261, 10, -2 }, { 11, 10, -2 }, { -475, 10, -2 }, { 164, 10, -2 }, { -1093, 10, -2 }, { -108, 10, -2 }, { -214, 10, -2 }, { 78, 10, -2 }, { -82, 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 { 1412212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3521, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 19, 9, 22, 49, 20, 27, 16, 13, 6, 21, 4, 38, 45, 44, 48, 42, 3, 53, 34, 41, 54, 11, 23, 33, 25, 50, 51, 37, 32, 29, 30, 7, 47, 2, 5, 26, 40, 36, 10, 52, 18, 14, 46, 15, 17, 39, 12, 43, 24, 28, 31, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.56", "10 -0.36", "11 -0.53", "12 -0.53", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.56", "18 0.28", "19 0.09", "2 -0.36", "20 0.85", "21 -0.18", "22 0.03", "23 0.09", "24 0.92", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.08", "31 0.08", "32 0.08", "33 0.08", "34 0.28", "35 0.28", "4 -0.68", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.45", "53 0.45", "54 0.45", "6 -0.68", "7 -0.87", "8 -0.53", "9 -0.36" } }, { 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 { 72, 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 { "19", "1 1 acceptor", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 donor", "1 9 acceptor", "6 1 13 14 15 16 17 rings", "6 22 24 25 28 29 30 rings", "6 23 26 27 31 32 33 rings", "6 7 19 20 21 22 24 rings" } } }, count { heavy-atom 35, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 41 } } }