PC-Compounds ::= { { id { id cid 25163487 }, 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 }, element { cl, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 19, 3, 4, 6, 13, 23, 9, 11, 23, 24, 41, 24, 28, 10, 30, 31, 12, 32, 33, 12, 14, 15, 18, 19, 16, 34, 17, 35, 17, 36, 37, 20, 38, 21, 22, 23, 22, 39, 40, 25, 27, 42, 27, 28, 29, 43, 44, 45, 46, 47 }, order { single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -36359, 10, -4 }, { -25894, 10, -4 }, { -34739, 10, -4 }, { -17716, 10, -4 }, { 29936, 10, -4 }, { -3459, 10, -3 }, { 24676, 10, -4 }, { 38059, 10, -4 }, { -49339, 10, -4 }, { -53148, 10, -4 }, { -29433, 10, -4 }, { -39924, 10, -4 }, { -15047, 10, -4 }, { -16219, 10, -4 }, { -37452, 10, -4 }, { -13636, 10, -4 }, { -24174, 10, -4 }, { -1484, 10, -4 }, { -19673, 10, -4 }, { 7451, 10, -4 }, { -10738, 10, -4 }, { 2823, 10, -4 }, { 2159, 10, -3 }, { 37423, 10, -4 }, { 48521, 10, -4 }, { 62141, 10, -4 }, { 61079, 10, -4 }, { 50435, 10, -4 }, { 75432, 10, -4 }, { -5137, 10, -3 }, { -5496, 10, -3 }, { -60258, 10, -4 }, { -57388, 10, -4 }, { -7865, 10, -4 }, { -45583, 10, -4 }, { -3369, 10, -4 }, { -21964, 10, -4 }, { 2128, 10, -4 }, { -14181, 10, -4 }, { 9608, 10, -4 }, { 17111, 10, -4 }, { 485, 10, -2 }, { 69972, 10, -4 }, { 50608, 10, -4 }, { 78728, 10, -4 }, { 75063, 10, -4 }, { 82932, 10, -4 } }, y { { -31576, 10, -4 }, { -7628, 10, -4 }, { -17104, 10, -4 }, { 1423, 10, -4 }, { -26045, 10, -4 }, { 122, 10, -3 }, { -3995, 10, -4 }, { 15125, 10, -4 }, { 3036, 10, -4 }, { 15882, 10, -4 }, { 14018, 10, -4 }, { 22642, 10, -4 }, { -16872, 10, -4 }, { 17762, 10, -4 }, { 35459, 10, -4 }, { 30709, 10, -4 }, { 39514, 10, -4 }, { -13614, 10, -4 }, { -27145, 10, -4 }, { -2063, 10, -3 }, { -34163, 10, -4 }, { -30905, 10, -4 }, { -17236, 10, -4 }, { 207, 10, -3 }, { -5842, 10, -4 }, { 13427, 10, -4 }, { 2, 10, -3 }, { 20478, 10, -4 }, { 19971, 10, -4 }, { 4352, 10, -4 }, { -5596, 10, -4 }, { 21916, 10, -4 }, { 13485, 10, -4 }, { 11206, 10, -4 }, { 42185, 10, -4 }, { 33979, 10, -4 }, { 49521, 10, -4 }, { -6028, 10, -4 }, { -42188, 10, -4 }, { -3646, 10, -3 }, { 2598, 10, -4 }, { -16251, 10, -4 }, { -5927, 10, -4 }, { 30973, 10, -4 }, { 23783, 10, -4 }, { 28318, 10, -4 }, { 12918, 10, -4 } }, z { { -4888, 10, -4 }, { 14336, 10, -4 }, { 20884, 10, -4 }, { 22217, 10, -4 }, { -6602, 10, -4 }, { 2751, 10, -4 }, { -547, 10, -4 }, { 4081, 10, -4 }, { 4965, 10, -4 }, { -2601, 10, -4 }, { -1142, 10, -4 }, { -4295, 10, -4 }, { 387, 10, -3 }, { -2953, 10, -4 }, { -8919, 10, -4 }, { -7511, 10, -4 }, { -10428, 10, -4 }, { 3999, 10, -4 }, { -4352, 10, -4 }, { -4095, 10, -4 }, { -12445, 10, -4 }, { -12317, 10, -4 }, { -3966, 10, -4 }, { 626, 10, -4 }, { -1871, 10, -4 }, { 2784, 10, -4 }, { -749, 10, -4 }, { 5073, 10, -4 }, { 4095, 10, -4 }, { 15664, 10, -4 }, { 1292, 10, -4 }, { 3112, 10, -4 }, { -1241, 10, -3 }, { -1094, 10, -4 }, { -11431, 10, -4 }, { -8929, 10, -4 }, { -14041, 10, -4 }, { 10859, 10, -4 }, { -18921, 10, -4 }, { -18738, 10, -4 }, { 1033, 10, -4 }, { -4647, 10, -4 }, { -2657, 10, -4 }, { 7847, 10, -4 }, { -5621, 10, -4 }, { 11177, 10, -4 }, { 7834, 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 "017FF6DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963025, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18202289108520099249", "10411042 1 17834392706856392559", "10483366 6 18268691974924143751", "10871710 139 18194120943536935590", "11014199 57 17691121965158605158", "11621639 148 18337679719744105537", "12035758 1 18042713679468216937", "12107183 9 18191853549741854546", "12128747 34 17315638396512664946", "13402501 40 18410573963856651392", "13911987 19 17917992754770752523", "14251764 38 18049720724335857016", "14468879 13 18335144133448992659", "14739800 52 18041835104488190658", "14790565 3 17041197940942382141", "15575132 122 18338520841042669798", "16067690 210 17967242113935973256", "17492 54 18266435699606764695", "17974551 9 16736653122002902578", "19309040 13 16127278601012329627", "19611394 137 17970639699782362715", "21033648 144 18342747294751728494", "21236236 1 18270960258025829230", "21315764 268 18263078812764918502", "21388113 180 18340487747075055948", "21859007 373 18337953373390223910", "21927370 108 17976550729548125275", "22956985 138 16599022201147764371", "23227448 37 18413387631412922687", "23559900 14 17689993436694633231", "24771293 8 18340780286752743065", "25019877 29 17416984996045215871", "2838139 119 18337666395837889294", "3380486 145 18339941388901994337", "376196 1 17756420466199231693", "4046055 25 17339265032571432838", "4371632 12 15911045509194661794", "44249763 50 18201145672720956296", "469060 322 18194692689937359291", "474144 1 17460056156238946124", "508706 21 18341038727065470856", "5171179 24 17699835521467225616", "5372103 7 17605812756635821757", "57527585 21 18123725605550120349", "6036956 94 18187930637623961957", "6327066 14 18411131416130212069", "7808743 9 18410848867696266922", "9981440 41 18041006077147703235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56997, 10, -2 }, { 1412, 10, -2 }, { 5, 10, 0 }, { 123, 10, -2 }, { 2634, 10, -2 }, { 51, 10, -2 }, { 49, 10, -2 }, { 1036, 10, -2 }, { 174, 10, -2 }, { -449, 10, -2 }, { -227, 10, -2 }, { -111, 10, -2 }, { -36, 10, -2 }, { 186, 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 { 1228606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3147, 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 { 1, 85, 69, 34, 29, 39, 44, 61, 79, 14, 68, 80, 75, 82, 35, 28, 38, 25, 53, 48, 7, 78, 17, 11, 58, 50, 43, 84, 27, 56, 31, 10, 52, 77, 23, 54, 22, 66, 63, 65, 8, 60, 4, 30, 40, 64, 67, 5, 59, 62, 26, 20, 15, 81, 55, 2, 76, 21, 49, 6, 32, 83, 51, 24, 74, 3, 73, 45, 70, 12, 46, 18, 19, 36, 47, 37, 9, 57, 13, 71, 33, 16, 42, 72, 41 } } } } }, 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 -0.18", "10 0.14", "11 0.2", "12 -0.14", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 1.45", "20 0.09", "21 -0.15", "22 -0.15", "23 0.54", "24 0.43", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.16", "29 0.14", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.69", "7 -0.55", "8 -0.62", "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 { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 6 9 10 11 12 rings", "6 11 12 14 15 16 17 rings", "6 13 18 19 20 21 22 rings", "6 8 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 3 } } }