PC-Compounds ::= { { id { id cid 6932819 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 13, 13, 14, 14 }, aid2 { 9, 11, 15, 15, 7, 11, 16, 9, 12, 8, 9, 10, 17, 12, 18, 13, 19, 14, 20, 15, 21 }, order { single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 20, right 14, rtop 21, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 23163, 10, -4 }, { -6606, 10, -4 }, { -55604, 10, -4 }, { -44441, 10, -4 }, { 3509, 10, -4 }, { 40192, 10, -4 }, { 17335, 10, -4 }, { 21229, 10, -4 }, { 26918, 10, -4 }, { 348, 10, -2 }, { -7117, 10, -4 }, { 43798, 10, -4 }, { -20201, 10, -4 }, { -31692, 10, -4 }, { -45282, 10, -4 }, { 1429, 10, -4 }, { 14573, 10, -4 }, { 38241, 10, -4 }, { 54493, 10, -4 }, { -19975, 10, -4 }, { -31592, 10, -4 } }, y { { -27063, 10, -4 }, { 17695, 10, -4 }, { 5216, 10, -4 }, { -14694, 10, -4 }, { -3493, 10, -4 }, { -7706, 10, -4 }, { -411, 10, -4 }, { 12829, 10, -4 }, { -10263, 10, -4 }, { 15859, 10, -4 }, { 5452, 10, -4 }, { 5323, 10, -4 }, { -1782, 10, -4 }, { 5096, 10, -4 }, { -2056, 10, -4 }, { -13458, 10, -4 }, { 21326, 10, -4 }, { 2614, 10, -3 }, { 7152, 10, -4 }, { -12626, 10, -4 }, { 15985, 10, -4 } }, z { { -8, 10, -4 }, { -8, 10, -4 }, { -5, 10, -4 }, { 5, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 7, 10, -4 }, { 5, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { 12, 10, -4 }, { 8, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0069C95300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 373184, 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 { 35577, 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 18341895250866371455", "11471102 20 18410293618682634156", "12107183 9 17622171161541500353", "12616999 72 18260554441578844716", "13167823 11 18343581854521562311", "13836976 161 18335425690394026814", "14251717 144 18410856551345500946", "14252887 29 18260836985596139289", "15196674 1 18410575115039515079", "15242433 33 18412545414317409743", "15375358 24 18186523228147690587", "15375462 189 18060129946881460279", "15477762 27 18410294666828701750", "17834072 33 18343017830889328119", "17834074 16 18410014346866105227", "18186145 218 17676481744469516269", "200 152 18272369767354972369", "20279233 1 17967821547667330026", "20281475 54 18343014472140584467", "20645477 70 18411699846409317799", "21267235 1 18340495486727533358", "22485316 2 18411135840415784655", "23402539 116 18260822717730645085", "23402655 69 18412825789297157029", "23557571 272 17313381189081563309", "23559900 14 18408602573840816080", "239999 70 18272658943677744854", "26918003 58 18334011700685837553", "2871803 45 18335702711099371406", "300161 21 18411130338668147493", "3060560 45 18411986871269459886", "33824 294 18408885131481867538", "42 15 18409449185004253653", "4214541 1 18410573951393463237", "42788 4 18410573994258486829", "449060 62 18341614840988230740", "5104073 3 18340205193797778081", "522135 26 18411699872373871452", "5374978 207 18409724054316176992", "602551 16 15338542964085421239", "7364860 26 18341613673078983582", "77779 3 18411138030727799269", "8272917 22 18341618074808603926", "9709674 26 18335708221347688219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28299, 10, -2 }, { 1045, 10, -2 }, { 194, 10, -2 }, { 59, 10, -2 }, { 1153, 10, -2 }, { 101, 10, -2 }, { 0, 10, 0 }, { 33, 10, -2 }, { 0, 10, 0 }, { -173, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 578862, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1625, 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, 12, 14, 13, 5, 6, 8, 2, 9, 4, 11, 10, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "10 -0.15", "11 0.62", "12 0.16", "13 -0.14", "14 -0.4", "15 1.05", "16 0.37", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "3 -0.9", "4 -0.9", "5 -0.55", "6 -0.62", "7 0.12", "8 -0.15", "9 0.49" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "3 3 4 15 anion", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }