PC-Compounds ::= { { id { id cid 5281614 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20 }, aid2 { 7, 9, 11, 28, 12, 17, 29, 19, 30, 21, 31, 10, 11, 9, 12, 13, 14, 15, 16, 12, 18, 22, 17, 23, 19, 24, 20, 25, 18, 26, 21, 21, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -5692, 10, -4 }, { 6458, 10, -4 }, { -21177, 10, -4 }, { -48887, 10, -4 }, { 44771, 10, -4 }, { 57181, 10, -4 }, { 2474, 10, -4 }, { -25178, 10, -4 }, { -19262, 10, -4 }, { 16804, 10, -4 }, { -1957, 10, -4 }, { -16559, 10, -4 }, { -39075, 10, -4 }, { -27219, 10, -4 }, { 24145, 10, -4 }, { 23036, 10, -4 }, { -41098, 10, -4 }, { -47012, 10, -4 }, { 3771, 10, -3 }, { 366, 10, -2 }, { 43937, 10, -4 }, { -4386, 10, -3 }, { -22634, 10, -4 }, { 19365, 10, -4 }, { 17449, 10, -4 }, { -57818, 10, -4 }, { 41394, 10, -4 }, { 15689, 10, -4 }, { -58224, 10, -4 }, { 52643, 10, -4 }, { 61615, 10, -4 } }, y { { -7563, 10, -4 }, { 27213, 10, -4 }, { 30029, 10, -4 }, { -2721, 10, -3 }, { -7346, 10, -4 }, { -9056, 10, -4 }, { 3635, 10, -4 }, { 6811, 10, -4 }, { -5768, 10, -4 }, { 303, 10, -4 }, { 16305, 10, -4 }, { 18729, 10, -4 }, { 8034, 10, -4 }, { -17226, 10, -4 }, { -1978, 10, -4 }, { -571, 10, -4 }, { -16047, 10, -4 }, { -3441, 10, -4 }, { -5127, 10, -4 }, { -3724, 10, -4 }, { -6001, 10, -4 }, { 17759, 10, -4 }, { -27057, 10, -4 }, { -1324, 10, -4 }, { 1175, 10, -4 }, { -2424, 10, -4 }, { -4387, 10, -4 }, { 24278, 10, -4 }, { -24547, 10, -4 }, { -12665, 10, -4 }, { -694, 10, -3 } }, z { { 1221, 10, -4 }, { -118, 10, -4 }, { -1517, 10, -4 }, { 57, 10, -4 }, { -2024, 10, -3 }, { 4564, 10, -4 }, { 1177, 10, -4 }, { -467, 10, -4 }, { 463, 10, -4 }, { 203, 10, -3 }, { 232, 10, -4 }, { -657, 10, -4 }, { -1224, 10, -4 }, { 638, 10, -4 }, { -9612, 10, -4 }, { 14481, 10, -4 }, { -114, 10, -4 }, { -1042, 10, -4 }, { -8806, 10, -4 }, { 15288, 10, -4 }, { 3645, 10, -4 }, { -1956, 10, -4 }, { 1358, 10, -4 }, { -19364, 10, -4 }, { 23644, 10, -4 }, { -1633, 10, -4 }, { 25017, 10, -4 }, { 506, 10, -4 }, { -542, 10, -4 }, { -18245, 10, -4 }, { -3809, 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 "0050974E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 633231, 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 { 45705, 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 { "10319926 262 18197191691463025650", "11046707 91 18409165524084290187", "11370993 144 16916795041429104491", "11543360 7 15574712534293567507", "11552529 35 14619643787438718685", "11796584 16 18053666872396607318", "12236239 1 17676205732828356282", "12363563 72 18338520845390468915", "12553582 1 18335422383079402043", "12788726 201 18187641337300532121", "13140716 1 18339079393340139273", "13288520 33 18410009940308579395", "13862211 1 18410289242354007383", "14386348 63 17917992754818192534", "14790565 3 17763186834971878929", "15196674 1 18337951294098693961", "15961568 22 18336260267091762604", "16752209 62 18261386724325207555", "16945 1 18409726227938926049", "17138139 8 17532082985083390723", "17349148 13 17385719171601143218", "17492 89 17907293605117387543", "17804303 29 18412823599249003441", "1813 80 18412549841927571013", "18222031 100 18270677688170113671", "19141452 34 17775002427494233167", "193927 3 18341338906756936155", "19862831 5 17530686498194398818", "200 152 16588022381663776488", "20028762 73 18057885956073817583", "20374829 77 18410572903236631871", "20871999 31 18337117786637799036", "21033648 29 17131255892312039915", "21033650 10 18046089085349049940", "21065201 7 18341891827797866298", "21267235 1 18335986445693298475", "21728266 224 18188759570664201938", "2297311 6 18412833473088575574", "23175994 123 17346881152422268889", "23366157 5 17897725602754440013", "23402539 116 18408315575399129671", "23557571 272 18272649000812649592", "23559900 14 18413386519095611444", "3004659 81 18040430018584867655", "314173 85 18272092703678835857", "335352 9 18409726267052334141", "465052 167 18266466588748397503", "474 4 17023763350005520324", "5104073 3 18341336712149552321", "573450 72 18187920621695786632", "602551 16 18412824668690624378", "67856867 119 18187367683775908276", "7364860 26 18126285491440728585", "7495541 125 18202279217511116160", "77492 1 17531530876096207384", "7970288 3 18337387253029349179", "9709674 26 18199470952612142918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1064, 10, -2 }, { 228, 10, -2 }, { 108, 10, -2 }, { 376, 10, -2 }, { 107, 10, -2 }, { -1, 10, -1 }, { -617, 10, -2 }, { -53, 10, -2 }, { -296, 10, -2 }, { -7, 10, -2 }, { 172, 10, -2 }, { -2, 10, -1 }, { 22, 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 { 888737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2093, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, 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 -0.16", "10 0.03", "11 0.09", "12 0.47", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.08", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "31 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 0.05", "8 0.09", "9 0.08" } }, { 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 { 1, 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 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "6 1 7 8 9 11 12 rings", "6 10 15 16 19 20 21 rings", "6 8 9 13 14 17 18 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 211 } } }