PC-Compounds ::= { { id { id cid 774017 }, 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 }, element { br, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 17, 9, 13, 10, 8, 8, 10, 12, 20, 12, 18, 13, 10, 11, 14, 19, 15, 14, 21, 16, 22, 17, 23, 18, 24 }, order { single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 65097, 10, -4 }, { -21021, 10, -4 }, { 3271, 10, -4 }, { -54312, 10, -4 }, { -35406, 10, -4 }, { 5436, 10, -4 }, { 2426, 10, -3 }, { -41649, 10, -4 }, { -16503, 10, -4 }, { -1864, 10, -4 }, { -26194, 10, -4 }, { 19327, 10, -4 }, { -34556, 10, -4 }, { -38239, 10, -4 }, { 27184, 10, -4 }, { 40994, 10, -4 }, { 46447, 10, -4 }, { 37727, 10, -4 }, { -25113, 10, -4 }, { 144, 10, -4 }, { -48324, 10, -4 }, { 23808, 10, -4 }, { 47385, 10, -4 }, { 4134, 10, -3 } }, y { { -7262, 10, -4 }, { -2099, 10, -4 }, { 23258, 10, -4 }, { -128, 10, -2 }, { -23954, 10, -4 }, { 7, 10, -3 }, { -14239, 10, -4 }, { -12934, 10, -4 }, { 10477, 10, -4 }, { 12095, 10, -4 }, { 19773, 10, -4 }, { -1653, 10, -4 }, { -91, 10, -3 }, { 12344, 10, -4 }, { 9754, 10, -4 }, { 8141, 10, -4 }, { -4648, 10, -4 }, { -15412, 10, -4 }, { 30523, 10, -4 }, { -8617, 10, -4 }, { 16232, 10, -4 }, { 19977, 10, -4 }, { 16929, 10, -4 }, { -25651, 10, -4 } }, z { { 393, 10, -4 }, { -9, 10, -3 }, { 9, 10, -4 }, { 287, 10, -4 }, { 31, 10, -4 }, { -393, 10, -4 }, { -362, 10, -4 }, { 132, 10, -4 }, { -116, 10, -4 }, { -283, 10, -4 }, { 16, 10, -4 }, { -204, 10, -4 }, { 68, 10, -4 }, { 137, 10, -4 }, { 122, 10, -4 }, { 297, 10, -4 }, { 142, 10, -4 }, { -185, 10, -4 }, { 27, 10, -4 }, { -578, 10, -4 }, { 262, 10, -4 }, { 259, 10, -4 }, { 556, 10, -4 }, { -317, 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 "000BCF8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 423948, 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 { 45763, 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 { "10616163 171 18412265017019177543", "11046707 91 18410292501690495817", "11806522 49 18335420200756065012", "12107183 9 17616813232557311152", "12236239 1 18113338588005528628", "12596602 18 14836114489896276359", "12757275 245 18409730660155070043", "13167823 11 18408884014595081218", "13288520 33 18410856564504501637", "13740256 8 18411701002087530824", "13911882 115 17917720071919586406", "1420 363 18273497866865377638", "14251732 16 18412259567554634792", "14252887 29 17274830134132219148", "15196674 1 18410575076083706820", "15352361 1 18410574002336601571", "17834072 33 18334298673790496716", "18186145 218 13912618159630487660", "18681886 176 18410291424613709544", "19141452 34 18409733920230751365", "200 152 18343581815877250192", "20261772 1 17917989511854341830", "20281475 54 18409733962774313885", "20374829 77 18335135371462578792", "21054139 6 18113898269505259770", "21267235 1 18410863165431612982", "21709351 56 18113897148307448476", "221490 88 18263931097200345976", "22485316 2 18336263453191721680", "23402539 116 18260825969500942524", "23557571 272 18272094868163173892", "23559900 14 18412254039040590576", "26918003 58 18272084959689556672", "2871803 45 18261386763006436211", "3004659 81 18186516622345330332", "3268164 11 16515680009703275885", "335352 9 18410291403117897757", "3545911 37 18339360768883781244", "4214541 1 18410856525370053281", "4325135 7 18333735745222137372", "474229 33 18412543206852179030", "4921388 177 16371019532943367419", "5104073 3 18271520901934955312", "559249 180 18334853884038601683", "67856867 119 18261395589686865484", "7062679 117 18408606954897465902", "7495541 125 18130784586248318320", "77779 3 18411700950500534892", "9709674 26 18409175389360931706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33795, 10, -2 }, { 1303, 10, -2 }, { 209, 10, -2 }, { 59, 10, -2 }, { 675, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { 551, 10, -2 }, { -19, 10, -2 }, { -194, 10, -2 }, { 0, 10, 0 }, { 13, 10, -2 }, { -2, 10, -2 }, { 3, 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 { 716571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1924, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.11", "10 0.71", "11 -0.15", "12 0.43", "13 0.22", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.11", "18 0.16", "19 0.15", "2 -0.28", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.55", "7 -0.62", "8 0.96", "9 0.05" } }, { 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 { 4, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "5 2 9 11 13 14 rings", "6 7 12 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }