PC-Compounds ::= { { id { id cid 69708593 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 9, 18, 21, 5, 7, 10, 19, 33, 34, 6, 9, 8, 13, 8, 12, 22, 11, 14, 23, 16, 17, 15, 24, 25, 26, 27, 15, 28, 29, 18, 30, 20, 31, 19, 20, 32, 35, 36, 37 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -4545, 10, -4 }, { 31448, 10, -4 }, { -23577, 10, -4 }, { 5244, 10, -3 }, { -12353, 10, -4 }, { -12903, 10, -4 }, { -31303, 10, -4 }, { -24849, 10, -4 }, { -2026, 10, -4 }, { -27233, 10, -4 }, { 12327, 10, -4 }, { -43482, 10, -4 }, { -2915, 10, -4 }, { -38718, 10, -4 }, { -47037, 10, -4 }, { 15376, 10, -4 }, { 2258, 10, -3 }, { 28678, 10, -4 }, { 38932, 10, -4 }, { 35882, 10, -4 }, { 33275, 10, -4 }, { -28383, 10, -4 }, { -20659, 10, -4 }, { -49785, 10, -4 }, { -7203, 10, -4 }, { 5661, 10, -4 }, { 691, 10, -4 }, { -4196, 10, -3 }, { -56262, 10, -4 }, { 7508, 10, -4 }, { 20412, 10, -4 }, { 43779, 10, -4 }, { 5981, 10, -3 }, { 54729, 10, -4 }, { 35714, 10, -4 }, { 41515, 10, -4 }, { 24063, 10, -4 } }, y { { 25882, 10, -4 }, { -18955, 10, -4 }, { 2084, 10, -4 }, { -1233, 10, -4 }, { 4269, 10, -4 }, { -4039, 10, -4 }, { -7693, 10, -4 }, { -11589, 10, -4 }, { 13689, 10, -4 }, { 8217, 10, -4 }, { 9715, 10, -4 }, { -11459, 10, -4 }, { -5007, 10, -4 }, { 4633, 10, -4 }, { -5551, 10, -4 }, { -2903, 10, -4 }, { 18658, 10, -4 }, { -658, 10, -3 }, { 2363, 10, -4 }, { 14982, 10, -4 }, { -29484, 10, -4 }, { -19061, 10, -4 }, { 15716, 10, -4 }, { -19045, 10, -4 }, { -9746, 10, -4 }, { -11016, 10, -4 }, { 4891, 10, -4 }, { 91, 10, -2 }, { -8269, 10, -4 }, { -9955, 10, -4 }, { 2851, 10, -3 }, { 22038, 10, -4 }, { 5333, 10, -4 }, { -10291, 10, -4 }, { -38621, 10, -4 }, { -27206, 10, -4 }, { -31164, 10, -4 } }, z { { -1736, 10, -4 }, { 11421, 10, -4 }, { 1581, 10, -4 }, { 5335, 10, -4 }, { -6084, 10, -4 }, { -17068, 10, -4 }, { -4611, 10, -4 }, { -16152, 10, -4 }, { -2883, 10, -4 }, { 13566, 10, -4 }, { -703, 10, -4 }, { 176, 10, -3 }, { -27912, 10, -4 }, { 19531, 10, -4 }, { 13331, 10, -4 }, { 4401, 10, -4 }, { -378, 10, -3 }, { 6427, 10, -4 }, { 3351, 10, -4 }, { -1751, 10, -4 }, { 1977, 10, -4 }, { -23131, 10, -4 }, { 17787, 10, -4 }, { -2754, 10, -4 }, { -36806, 10, -4 }, { -24726, 10, -4 }, { -30894, 10, -4 }, { 2885, 10, -3 }, { 18345, 10, -4 }, { 696, 10, -3 }, { -7822, 10, -4 }, { -4206, 10, -4 }, { 3135, 10, -4 }, { 9205, 10, -4 }, { 7466, 10, -4 }, { -4857, 10, -4 }, { -3693, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427AB3100000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 798905, 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 { 40696, 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 { "11725454 13 13901912172230054909", "12107183 9 17908996400303107817", "12236239 1 18202003273993391993", "12251169 10 17989490740276550545", "12363563 72 15430038776903929477", "12553582 1 18410845569303769308", "12596602 18 17988362688511939467", "12633257 1 18333730247253048514", "12839892 36 17346322643803031679", "12892183 10 18273218607727645881", "13533116 47 18411140268748944667", "13544653 18 17821731628381745683", "13583140 156 18338234972668018537", "14386348 63 16805322214719788411", "15375462 189 18343298188937411984", "1813 80 18334588935911807180", "200 152 18114173151232085848", "20645477 70 18187630414766031831", "20871999 31 14273726374595767191", "212916 134 15984823714217770351", "2255824 54 18264771150344842204", "231179 274 12895358798042563016", "23382010 3 8285906944235075389", "23557571 272 16009019584014559196", "23559900 14 15213561400336887480", "23598288 3 18197770003839581344", "23598291 2 17987231321048652700", "3737641 26 18267870489166769674", "4072396 5 17775291543554898929", "474 4 17836359719951718264", "5352402 22 18040442104775787155", "57724786 102 12535346865322436418", "7097593 13 18272370858266161387", "77492 1 18130223869145153669", "84936 31 17098353174544803157", "90316 7 18201443558382953657", "9862522 239 17703230616338038813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 919, 10, -2 }, { 212, 10, -2 }, { 178, 10, -2 }, { 102, 10, -2 }, { 44, 10, -2 }, { 73, 10, -2 }, { 208, 10, -2 }, { -461, 10, -2 }, { 176, 10, -2 }, { -5, 10, -2 }, { -133, 10, -2 }, { 47, 10, -2 }, { -146, 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 { 903125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2223, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 33, 25, 40, 35, 38, 16, 36, 22, 32, 26, 18, 30, 41, 37, 19, 39, 20, 28, 27, 11, 21, 17, 31, 15, 24, 3, 23, 5, 29, 34, 4, 12, 6, 14, 13, 1, 10, 9, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.18", "11 0.09", "12 -0.11", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.1", "2 -0.36", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "4 -0.9", "5 -0.24", "6 -0.18", "7 -0.2", "8 -0.15", "9 0.57" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 11 16 17 18 19 20 rings", "6 3 7 10 12 14 15 rings" } } }, count { heavy-atom 21, 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 4 } } }