PC-Compounds ::= { { id { id cid 9574101 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 21, 22, 24, 29, 24, 10, 69, 17, 19, 21, 12, 23, 52, 22, 25, 55, 34, 67, 68, 34, 12, 13, 14, 35, 21, 36, 15, 37, 38, 16, 39, 40, 18, 42, 43, 18, 44, 45, 20, 22, 41, 46, 47, 20, 48, 49, 50, 51, 24, 53, 54, 26, 56, 57, 27, 28, 30, 58, 31, 59, 33, 60, 61, 32, 62, 32, 63, 34, 64, 65, 66 }, order { double, double, single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 21, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 20, bottom 22, below 41, parity clockwise, type tetrahedral }, planar { left 10, ltop -1, lbottom 5, right 34, rtop 32, rbottom 9, parity opposite, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -16017, 10, -4 }, { 1988, 10, -4 }, { 11916, 10, -4 }, { 6449, 10, -4 }, { 52438, 10, -4 }, { -22528, 10, -4 }, { -15083, 10, -4 }, { 3131, 10, -4 }, { 56439, 10, -4 }, { 44554, 10, -4 }, { -37213, 10, -4 }, { -26291, 10, -4 }, { -42305, 10, -4 }, { -48747, 10, -4 }, { -53611, 10, -4 }, { -60043, 10, -4 }, { -18641, 10, -4 }, { -65017, 10, -4 }, { -28212, 10, -4 }, { -27655, 10, -4 }, { -21104, 10, -4 }, { -3552, 10, -4 }, { -703, 10, -3 }, { 4346, 10, -4 }, { 17367, 10, -4 }, { 25111, 10, -4 }, { 27873, 10, -4 }, { 29534, 10, -4 }, { 23196, 10, -4 }, { 35058, 10, -4 }, { 36718, 10, -4 }, { 39481, 10, -4 }, { 30476, 10, -4 }, { 46974, 10, -4 }, { -33066, 10, -4 }, { -30677, 10, -4 }, { -45901, 10, -4 }, { -3424, 10, -3 }, { -45308, 10, -4 }, { -52729, 10, -4 }, { -22709, 10, -4 }, { -49703, 10, -4 }, { -57412, 10, -4 }, { -68348, 10, -4 }, { -56513, 10, -4 }, { -6986, 10, -3 }, { -72624, 10, -4 }, { -3834, 10, -3 }, { -21631, 10, -4 }, { -2327, 10, -3 }, { -3733, 10, -3 }, { -9394, 10, -4 }, { -2709, 10, -4 }, { -1301, 10, -3 }, { -2108, 10, -4 }, { 19122, 10, -4 }, { 2068, 10, -3 }, { 24476, 10, -4 }, { 27443, 10, -4 }, { 29928, 10, -4 }, { 1977, 10, -3 }, { 37146, 10, -4 }, { 39856, 10, -4 }, { 39176, 10, -4 }, { 23817, 10, -4 }, { 33816, 10, -4 }, { 61681, 10, -4 }, { 58734, 10, -4 }, { 49464, 10, -4 } }, y { { 8414, 10, -4 }, { 33328, 10, -4 }, { -2178, 10, -3 }, { -31892, 10, -4 }, { -2961, 10, -3 }, { 17237, 10, -4 }, { -15482, 10, -4 }, { 35842, 10, -4 }, { -14289, 10, -4 }, { -18064, 10, -4 }, { -11261, 10, -4 }, { -6223, 10, -4 }, { -25028, 10, -4 }, { -117, 10, -3 }, { -30046, 10, -4 }, { -6227, 10, -4 }, { 31194, 10, -4 }, { -19951, 10, -4 }, { 17366, 10, -4 }, { 32661, 10, -4 }, { 7093, 10, -4 }, { 33551, 10, -4 }, { -137, 10, -2 }, { -23603, 10, -4 }, { 38222, 10, -4 }, { 2547, 10, -3 }, { 20634, 10, -4 }, { 18455, 10, -4 }, { -30491, 10, -4 }, { 8783, 10, -4 }, { 6604, 10, -4 }, { 1768, 10, -4 }, { -27217, 10, -4 }, { -10588, 10, -4 }, { -12341, 10, -4 }, { -5706, 10, -4 }, { -24506, 10, -4 }, { -32447, 10, -4 }, { 8438, 10, -4 }, { 783, 10, -4 }, { 36572, 10, -4 }, { -32001, 10, -4 }, { -39574, 10, -4 }, { 922, 10, -4 }, { -6795, 10, -4 }, { -19083, 10, -4 }, { -23561, 10, -4 }, { 13352, 10, -4 }, { 12885, 10, -4 }, { 37632, 10, -4 }, { 37355, 10, -4 }, { -14469, 10, -4 }, { -3645, 10, -4 }, { -15645, 10, -4 }, { 35646, 10, -4 }, { 44938, 10, -4 }, { 43538, 10, -4 }, { 26009, 10, -4 }, { 22093, 10, -4 }, { -29057, 10, -4 }, { -40896, 10, -4 }, { 5273, 10, -4 }, { 1272, 10, -4 }, { -33708, 10, -4 }, { -2841, 10, -3 }, { -16789, 10, -4 }, { -22915, 10, -4 }, { -8412, 10, -4 }, { -3381, 10, -3 } }, z { { -14449, 10, -4 }, { 18683, 10, -4 }, { 24648, 10, -4 }, { 4657, 10, -4 }, { -22476, 10, -4 }, { 5723, 10, -4 }, { 1598, 10, -4 }, { -4294, 10, -4 }, { -1908, 10, -4 }, { -22213, 10, -4 }, { -8013, 10, -4 }, { 1401, 10, -4 }, { -353, 10, -3 }, { -8827, 10, -4 }, { -12484, 10, -4 }, { -1777, 10, -3 }, { 5824, 10, -4 }, { -13337, 10, -4 }, { 19053, 10, -4 }, { 18144, 10, -4 }, { -3328, 10, -4 }, { 7644, 10, -4 }, { 13615, 10, -4 }, { 13408, 10, -4 }, { -5067, 10, -4 }, { -6753, 10, -4 }, { -19543, 10, -4 }, { 4462, 10, -4 }, { 25968, 10, -4 }, { -21115, 10, -4 }, { 2889, 10, -4 }, { -9899, 10, -4 }, { 3883, 10, -3 }, { -11543, 10, -4 }, { -18147, 10, -4 }, { 11408, 10, -4 }, { 6828, 10, -4 }, { -3729, 10, -4 }, { -12814, 10, -4 }, { 1213, 10, -4 }, { -2837, 10, -4 }, { -22546, 10, -4 }, { -8628, 10, -4 }, { -17613, 10, -4 }, { -2814, 10, -3 }, { -3533, 10, -4 }, { -2035, 10, -3 }, { 19845, 10, -4 }, { 26547, 10, -4 }, { 26848, 10, -4 }, { 15999, 10, -4 }, { -68, 10, -2 }, { 14048, 10, -4 }, { 22585, 10, -4 }, { -12995, 10, -4 }, { -13548, 10, -4 }, { 3932, 10, -4 }, { -28357, 10, -4 }, { 14484, 10, -4 }, { 1744, 10, -3 }, { 26194, 10, -4 }, { -31187, 10, -4 }, { 1182, 10, -3 }, { 40161, 10, -4 }, { 47441, 10, -4 }, { 38812, 10, -4 }, { -2923, 10, -4 }, { 6031, 10, -4 }, { -30722, 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 "009216D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623366, 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 { 60896, 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 { "10653451 467 16891471407394040379", "10675989 125 18192426600931088153", "10693767 8 17986943249735496263", "11285246 1 18263382389632921018", "11513181 2 17188412664304932846", "12107698 1 18343586256762554404", "12422481 6 16914853377626470281", "1361 2 17841715406693232767", "14866123 147 18129956576836477553", "14931854 50 18263089949747109756", "15420108 30 17694236473721029305", "17909252 39 18060145353425120854", "19311894 1 18054521209599081228", "20775438 99 17553182703599211487", "21796203 349 12708731469757522353", "354706 35 18119826934970151734", "3729539 64 18267870678123744847", "437795 70 18053971488361437294", "513532 50 18340475755959356410", "56611832 218 17042885162393200319", "56633871 153 18056782943434933685" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64545, 10, -2 }, { 1225, 10, -2 }, { 552, 10, -2 }, { 28, 10, -1 }, { 81, 10, -1 }, { 19, 10, -1 }, { -16, 10, -1 }, { -955, 10, -2 }, { 913, 10, -2 }, { -19, 10, -1 }, { -248, 10, -2 }, { -254, 10, -2 }, { -202, 10, -2 }, { -302, 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 { 1333229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3682, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 2, 39, 34, 16, 43, 48, 20, 8, 47, 13, 21, 23, 26, 22, 25, 9, 45, 5, 24, 41, 15, 46, 11, 29, 36, 7, 4, 30, 38, 35, 32, 42, 31, 28, 44, 6, 18, 40, 49, 27, 10, 12, 17, 3, 37, 14, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.51", "12 0.33", "17 0.28", "19 0.22", "2 -0.57", "21 0.57", "22 0.58", "23 0.33", "24 0.66", "25 0.44", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.09", "34 0.41", "4 -0.57", "5 -0.34", "52 0.36", "55 0.37", "58 0.15", "59 0.15", "6 -0.51", "62 0.15", "63 0.15", "67 0.4", "68 0.4", "69 0.4", "7 -0.9", "8 -0.73", "9 -0.85" } }, { 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 { 15, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 anion", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 donor", "3 9 10 34 cation", "4 6 17 19 20 rings", "6 11 13 14 15 16 18 rings", "6 26 27 28 30 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }