PC-Compound ::= { id { id cid 597739 }, 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 }, element { o, o, o, o, n, n, n, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 14, 14 }, aid2 { 11, 23, 11, 12, 13, 8, 12, 20, 13, 24, 25, 14, 26, 27, 9, 11, 15, 10, 16, 17, 13, 18, 19, 14, 21, 22 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, 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, 26, 27 }, conformers { { x { { 1985, 10, -4 }, { -10618, 10, -4 }, { 24827, 10, -4 }, { -30372, 10, -4 }, { 12305, 10, -4 }, { -35742, 10, -4 }, { 38313, 10, -4 }, { 2197, 10, -4 }, { -9533, 10, -4 }, { -1734, 10, -3 }, { -2706, 10, -4 }, { 22881, 10, -4 }, { -28327, 10, -4 }, { 32132, 10, -4 }, { 6948, 10, -4 }, { -16416, 10, -4 }, { -5719, 10, -4 }, { -21925, 10, -4 }, { -10725, 10, -4 }, { 11555, 10, -4 }, { 39768, 10, -4 }, { 2662, 10, -3 }, { -1601, 10, -4 }, { -43435, 10, -4 }, { -33831, 10, -4 }, { 31116, 10, -4 }, { 43384, 10, -4 } }, y { { -25759, 10, -4 }, { -30197, 10, -4 }, { 5991, 10, -4 }, { 17396, 10, -4 }, { -3546, 10, -4 }, { 17567, 10, -4 }, { 21283, 10, -4 }, { -9707, 10, -4 }, { -214, 10, -4 }, { 3766, 10, -4 }, { -22895, 10, -4 }, { 386, 10, -3 }, { 1358, 10, -3 }, { 8876, 10, -4 }, { -12216, 10, -4 }, { -4942, 10, -4 }, { 883, 10, -3 }, { -5016, 10, -4 }, { 8505, 10, -4 }, { -4725, 10, -4 }, { 1275, 10, -4 }, { 10685, 10, -4 }, { -34226, 10, -4 }, { 24101, 10, -4 }, { 14194, 10, -4 }, { 282, 10, -2 }, { 19708, 10, -4 } }, z { { 12751, 10, -4 }, { -5501, 10, -4 }, { -14248, 10, -4 }, { -10494, 10, -4 }, { 2837, 10, -4 }, { 11889, 10, -4 }, { 4144, 10, -4 }, { -5385, 10, -4 }, { -8112, 10, -4 }, { 4446, 10, -4 }, { 374, 10, -4 }, { -2302, 10, -4 }, { 1003, 10, -4 }, { 8597, 10, -4 }, { -14956, 10, -4 }, { -15245, 10, -4 }, { -13035, 10, -4 }, { 9125, 10, -4 }, { 11784, 10, -4 }, { 12901, 10, -4 }, { 10504, 10, -4 }, { 17875, 10, -4 }, { 16166, 10, -4 }, { 10863, 10, -4 }, { 21269, 10, -4 }, { 2088, 10, -4 }, { -4555, 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 "00091EEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 192412, 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 { 45733, 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 { "1 1 18265051323413413414", "122479 349 18272370918701879568", "12532896 13 18411983580586155910", "12841375 7 11819282139351818760", "15502708 68 18190743037794932447", "15775835 57 18413103944311873896", "1741750 31 18342737455308363144", "18186145 218 18272655601818667828", "19837323 101 18272086162085298782", "20510252 161 18194959879546407434", "20671657 1 18196374714925329751", "20711985 344 17976276934088165870", "21499 59 18340478985400008701", "21524375 3 18412537700054921270", "21731228 192 18334856112725734458", "22182937 141 18128539460281535440", "23419403 2 16677044259002937954", "23500284 214 18343305902740990512", "305870 269 18263635191228368680", "633830 44 17988087681830212437", "7364860 26 17980200777502169159", "81228 2 18120662597555368283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24969, 10, -2 }, { 563, 10, -2 }, { 293, 10, -2 }, { 113, 10, -2 }, { 126, 10, -2 }, { 217, 10, -2 }, { 2, 10, -2 }, { -616, 10, -2 }, { -8, 10, -1 }, { -89, 10, -2 }, { -44, 10, -2 }, { -5, 10, -2 }, { -8, 10, -2 }, { -9, 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 { 482384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1499, 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, 72, 6, 75, 74, 36, 70, 42, 60, 79, 27, 10, 19, 53, 14, 66, 56, 73, 58, 48, 52, 47, 77, 23, 76, 37, 22, 63, 67, 54, 51, 20, 65, 15, 17, 64, 57, 35, 29, 9, 50, 71, 8, 31, 5, 24, 62, 69, 61, 34, 30, 43, 59, 33, 49, 7, 26, 21, 18, 32, 78, 44, 12, 16, 80, 68, 11, 39, 13, 28, 38, 41, 45, 55, 4, 25, 46, 40, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.65", "10 0.06", "11 0.66", "12 0.57", "13 0.57", "14 0.33", "2 -0.57", "20 0.37", "23 0.5", "24 0.37", "25 0.37", "26 0.36", "27 0.36", "3 -0.57", "4 -0.57", "5 -0.73", "6 -0.8", "7 -0.99", "8 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 cation", "1 7 donor", "3 1 2 11 anion" } } }, 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 4 } }