PC-Compounds ::= { { id { id cid 6918788 }, 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 }, element { s, f, f, f, f, f, f, f, f, f, o, o, o, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 26, 26, 28, 29, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 35, 39 }, aid2 { 37, 39, 25, 25, 25, 27, 27, 27, 40, 40, 40, 20, 26, 28, 35, 36, 36, 37, 53, 16, 37, 39, 38, 19, 20, 23, 22, 25, 41, 42, 22, 24, 27, 43, 24, 44, 45, 28, 30, 31, 31, 32, 33, 32, 46, 47, 48, 34, 49, 36, 38, 50, 51, 52, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, triple, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 33, ltop 29, lbottom 49, right 34, rtop 36, rbottom 38, parity same, type planar } }, 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 }, conformers { { x { { 74651, 10, -4 }, { -44113, 10, -4 }, { -35239, 10, -4 }, { -32266, 10, -4 }, { -101304, 10, -4 }, { -94493, 10, -4 }, { -91153, 10, -4 }, { 113667, 10, -4 }, { 103682, 10, -4 }, { 10372, 10, -3 }, { -33892, 10, -4 }, { -20171, 10, -4 }, { 49417, 10, -4 }, { 53332, 10, -4 }, { 75774, 10, -4 }, { 88921, 10, -4 }, { 21579, 10, -4 }, { -53065, 10, -4 }, { -53848, 10, -4 }, { -3992, 10, -3 }, { -77714, 10, -4 }, { -66173, 10, -4 }, { -64606, 10, -4 }, { -7693, 10, -3 }, { -41621, 10, -4 }, { -20283, 10, -4 }, { -90892, 10, -4 }, { -13395, 10, -4 }, { 7589, 10, -4 }, { -13236, 10, -4 }, { 541, 10, -4 }, { 701, 10, -4 }, { 22118, 10, -4 }, { 3059, 10, -3 }, { -12389, 10, -4 }, { 45445, 10, -4 }, { 67326, 10, -4 }, { 25594, 10, -4 }, { 89744, 10, -4 }, { 102311, 10, -4 }, { -41649, 10, -4 }, { -33556, 10, -4 }, { -66912, 10, -4 }, { -64142, 10, -4 }, { -85807, 10, -4 }, { -18184, 10, -4 }, { 641, 10, -3 }, { 6053, 10, -4 }, { 25969, 10, -4 }, { -19394, 10, -4 }, { -6773, 10, -4 }, { -5969, 10, -4 }, { 49042, 10, -4 } }, y { { 15682, 10, -4 }, { 29212, 10, -4 }, { 2007, 10, -3 }, { 11091, 10, -4 }, { 2828, 10, -4 }, { 23025, 10, -4 }, { 14144, 10, -4 }, { 7582, 10, -4 }, { 22588, 10, -4 }, { 24361, 10, -4 }, { -16675, 10, -4 }, { -18516, 10, -4 }, { -2308, 10, -3 }, { -101, 10, -4 }, { -9824, 10, -4 }, { -5531, 10, -4 }, { 15647, 10, -4 }, { -3908, 10, -4 }, { 8749, 10, -4 }, { -9491, 10, -4 }, { 6063, 10, -4 }, { 13734, 10, -4 }, { -11579, 10, -4 }, { -6594, 10, -4 }, { 1713, 10, -3 }, { -17262, 10, -4 }, { 11398, 10, -4 }, { -182, 10, -2 }, { -18478, 10, -4 }, { -1693, 10, -3 }, { -18807, 10, -4 }, { -1754, 10, -3 }, { -19116, 10, -4 }, { -8539, 10, -4 }, { -19485, 10, -4 }, { -11497, 10, -4 }, { 234, 10, -4 }, { 4796, 10, -4 }, { 7553, 10, -4 }, { 15263, 10, -4 }, { -16469, 10, -4 }, { -1506, 10, -4 }, { 23582, 10, -4 }, { -21468, 10, -4 }, { -12719, 10, -4 }, { -16537, 10, -4 }, { -19552, 10, -4 }, { -17349, 10, -4 }, { -29262, 10, -4 }, { -19616, 10, -4 }, { -2888, 10, -3 }, { -10714, 10, -4 }, { 9075, 10, -4 } }, z { { -769, 10, -4 }, { -4344, 10, -4 }, { 13208, 10, -4 }, { -6372, 10, -4 }, { -1632, 10, -4 }, { 2385, 10, -4 }, { -17181, 10, -4 }, { -461, 10, -4 }, { -12525, 10, -4 }, { 9149, 10, -4 }, { 2998, 10, -4 }, { -21097, 10, -4 }, { 2857, 10, -4 }, { 808, 10, -4 }, { 1425, 10, -4 }, { 934, 10, -4 }, { -212, 10, -4 }, { 9137, 10, -4 }, { 3327, 10, -4 }, { 13743, 10, -4 }, { 693, 10, -4 }, { -896, 10, -4 }, { 10723, 10, -4 }, { 6502, 10, -4 }, { 1505, 10, -4 }, { 2809, 10, -4 }, { -3813, 10, -4 }, { -9284, 10, -4 }, { 2689, 10, -4 }, { 14841, 10, -4 }, { -9343, 10, -4 }, { 14783, 10, -4 }, { 2627, 10, -4 }, { 1796, 10, -4 }, { -33011, 10, -4 }, { 1885, 10, -4 }, { 633, 10, -4 }, { 693, 10, -4 }, { -206, 10, -4 }, { -1006, 10, -4 }, { 22044, 10, -4 }, { 17672, 10, -4 }, { -544, 10, -3 }, { 15207, 10, -4 }, { 7819, 10, -4 }, { 24499, 10, -4 }, { -18445, 10, -4 }, { 24247, 10, -4 }, { 3404, 10, -4 }, { -41427, 10, -4 }, { -33414, 10, -4 }, { -34366, 10, -4 }, { 56, 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 "0069928400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 951565, 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 { 45678, 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 { "10 15 18186801379130892002", "10930396 42 16008745818862944789", "11456790 92 12468650374971494885", "12013929 2 18408609154975977490", "12664476 115 18410288121093100400", "13540713 4 15624788747461862971", "13726171 33 18196378014183238345", "13947947 19 18410856585958401989", "15347590 135 15213293119768774592", "15444296 7 18341896311411674484", "15604295 49 18201434848764394616", "15840311 113 18261396629363941102", "15890870 6 18413670201917523363", "16087824 20 18408886222345863072", "1818759 1 9151177550073302490", "20105231 36 10087636001138209289", "20771845 65 8430305844692485262", "21792965 326 17916874492091879225", "23576562 1 17274245284114058443", "249057 3 16917067793796846026", "3552219 110 12396303642712931078", "44280117 145 18342458188715560399", "44802255 64 17988927790107514758", "4516262 110 18334850585019142855", "45266715 3 14549027567710001284", "4760202 170 17632010962325733072", "54039377 194 10952048957467356411", "6081469 158 11312055443932218874", "6201320 82 17916041065744927489", "6673363 416 17918274251855809401", "6691757 9 16343433893851355646", "9663363 56 14201112423748859103", "9953998 17 17023186049843741195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72404, 10, -2 }, { 3784, 10, -2 }, { 276, 10, -2 }, { 144, 10, -2 }, { 5272, 10, -2 }, { 55, 10, -2 }, { -107, 10, -2 }, { 3047, 10, -2 }, { -79, 10, -2 }, { 4, 10, -2 }, { -32, 10, -2 }, { -154, 10, -2 }, { -86, 10, -2 }, { 31, 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 { 1554451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4055, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 68, 78, 33, 41, 56, 61, 90, 70, 21, 84, 39, 12, 86, 85, 16, 77, 22, 47, 1, 44, 57, 63, 89, 6, 74, 73, 52, 69, 53, 49, 32, 88, 25, 28, 14, 66, 5, 67, 75, 30, 54, 50, 76, 51, 13, 36, 65, 59, 81, 3, 60, 26, 64, 92, 80, 58, 29, 79, 55, 20, 91, 46, 43, 7, 87, 10, 83, 23, 9, 37, 18, 45, 71, 62, 8, 15, 48, 31, 42, 38, 82, 40, 34, 24, 27, 35, 72, 19, 17, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.08", "10 -0.34", "11 -0.36", "12 -0.36", "13 -0.57", "14 -0.49", "15 -0.34", "16 -0.34", "17 -0.56", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.42", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 1.16", "26 0.08", "27 1.16", "28 0.08", "29 0.03", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.18", "34 0.08", "35 0.28", "36 0.62", "37 0.44", "38 0.49", "39 0.2", "4 -0.34", "40 1.2", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "53 0.37", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { 11, 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 { "9", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 donor", "1 16 acceptor", "1 17 acceptor", "5 1 15 16 37 39 rings", "6 18 19 21 22 23 24 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }