PC-Compounds ::= { { id { id cid 70222393 }, 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 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 14 }, aid2 { 11, 13, 6, 8, 18, 5, 13, 19, 6, 7, 15, 16, 17, 8, 9, 10, 11, 20, 12, 21, 12, 22, 14, 23, 24, 25 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 15, parity any, 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 }, conformers { { x { { -35303, 10, -4 }, { 37348, 10, -4 }, { -1181, 10, -4 }, { 18113, 10, -4 }, { 9702, 10, -4 }, { 1058, 10, -3 }, { -4826, 10, -4 }, { -10524, 10, -4 }, { -12254, 10, -4 }, { -23744, 10, -4 }, { -25676, 10, -4 }, { -3137, 10, -3 }, { 31286, 10, -4 }, { 3785, 10, -3 }, { 12463, 10, -4 }, { 19793, 10, -4 }, { 10186, 10, -4 }, { -3991, 10, -4 }, { 14304, 10, -4 }, { -7661, 10, -4 }, { -28174, 10, -4 }, { -418, 10, -2 }, { 31288, 10, -4 }, { 47192, 10, -4 }, { 40006, 10, -4 } }, y { { 24486, 10, -4 }, { 4938, 10, -4 }, { -23153, 10, -4 }, { 3258, 10, -4 }, { -3298, 10, -4 }, { -18729, 10, -4 }, { -1011, 10, -4 }, { -12841, 10, -4 }, { 10608, 10, -4 }, { -13159, 10, -4 }, { 10273, 10, -4 }, { -1515, 10, -4 }, { 6834, 10, -4 }, { 1331, 10, -3 }, { -53, 10, -4 }, { -2216, 10, -3 }, { -23154, 10, -4 }, { -3284, 10, -3 }, { 4988, 10, -4 }, { 19695, 10, -4 }, { -22206, 10, -4 }, { -1708, 10, -4 }, { 2094, 10, -3 }, { 18077, 10, -4 }, { 5701, 10, -4 } }, z { { 2117, 10, -4 }, { 9462, 10, -4 }, { -2392, 10, -4 }, { -3558, 10, -4 }, { 612, 10, -3 }, { 5044, 10, -4 }, { 3304, 10, -4 }, { -1498, 10, -4 }, { 4557, 10, -4 }, { -5576, 10, -4 }, { 743, 10, -4 }, { -4328, 10, -4 }, { -1049, 10, -4 }, { -12947, 10, -4 }, { 16214, 10, -4 }, { 219, 10, -4 }, { 1508, 10, -3 }, { -2999, 10, -4 }, { -12824, 10, -4 }, { 8317, 10, -4 }, { -9609, 10, -4 }, { -7404, 10, -4 }, { -17231, 10, -4 }, { -9854, 10, -4 }, { -20496, 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 "042F823900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 413724, 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 { 30537, 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 { "10465860 228 18264772047538884688", "11206711 2 18271798073164504645", "12173636 292 18339358677234546124", "12346645 44 18410009922975612537", "12491281 212 18334018314951362456", "13380535 21 18342183207000803547", "14123255 52 18339924805675158913", "14614273 12 18261944176968435949", "14897335 6 18339917109066851561", "15669948 3 18194963165639435502", "15775835 57 18408606933079874428", "16945 1 18268706276294923947", "1741750 31 18271806774715784721", "18186145 218 17775292672540662216", "19107657 9 18333736814326401284", "20510252 161 18199190761603462696", "20645476 183 17969788660364912014", "20645477 56 18270970162515825824", "20653085 51 18335433365099696706", "20671657 1 18053666867410088563", "21501502 16 18267857303379449867", "21524375 3 18334571330539907106", "23402539 116 18199173143795398446", "23552423 10 18194957449011876467", "23559900 14 17988924462493562872", "2748010 2 18340775836206716551", "305870 269 18334574594852409970", "474 4 18040719134324170200", "53812653 8 18411416237129097587", "57096353 35 18341882013860846887", "7364860 26 18055631716169308334", "77492 1 17968365836330624544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27415, 10, -2 }, { 638, 10, -2 }, { 227, 10, -2 }, { 9, 10, -1 }, { 312, 10, -2 }, { 21, 10, -2 }, { 8, 10, -2 }, { -446, 10, -2 }, { 85, 10, -2 }, { -112, 10, -2 }, { 1, 10, -1 }, { 53, 10, -2 }, { -13, 10, -2 }, { -88, 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 { 573756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1573, 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 { 2, 4, 5, 3, 6, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 -0.15", "11 0.18", "12 -0.15", "13 0.57", "14 0.06", "18 0.4", "19 0.37", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "3 -0.87", "4 -0.73", "5 0.44", "6 0.37", "7 -0.14", "8 0.1", "9 -0.15" } }, { 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 { 26, 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 { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 7 8 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }