PC-Compound ::= { id { id cid 52907922 }, 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, 32 }, element { f, f, f, o, o, o, n, n, n, 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, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 15, 15, 15, 13, 17, 12, 16, 10, 12, 25, 13, 16, 26, 11, 13, 15, 23, 24, 12, 17, 16, 18, 19, 27, 20, 28, 21, 29, 22, 30, 22, 31, 32 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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, 32 }, conformers { { x { { 63693, 10, -4 }, { 5256, 10, -3 }, { 43997, 10, -4 }, { -2884, 10, -4 }, { 38343, 10, -4 }, { -18027, 10, -4 }, { 31828, 10, -4 }, { -19089, 10, -4 }, { 5001, 10, -4 }, { 45084, 10, -4 }, { 15402, 10, -4 }, { 29042, 10, -4 }, { -55, 10, -2 }, { -3898, 10, -3 }, { 51334, 10, -4 }, { -24557, 10, -4 }, { 10659, 10, -4 }, { -44739, 10, -4 }, { -47055, 10, -4 }, { -58573, 10, -4 }, { -60889, 10, -4 }, { -66648, 10, -4 }, { 4414, 10, -3 }, { 51345, 10, -4 }, { 24036, 10, -4 }, { -25174, 10, -4 }, { 15036, 10, -4 }, { -38632, 10, -4 }, { -43084, 10, -4 }, { -63059, 10, -4 }, { -67191, 10, -4 }, { -77422, 10, -4 } }, y { { 18142, 10, -4 }, { 4435, 10, -4 }, { 23821, 10, -4 }, { -25541, 10, -4 }, { -19132, 10, -4 }, { 13633, 10, -4 }, { 2248, 10, -4 }, { -8715, 10, -4 }, { -555, 10, -3 }, { 7316, 10, -4 }, { -14332, 10, -4 }, { -10876, 10, -4 }, { -12713, 10, -4 }, { 4952, 10, -4 }, { 13465, 10, -4 }, { 3761, 10, -4 }, { -26482, 10, -4 }, { 17399, 10, -4 }, { -6361, 10, -4 }, { 18536, 10, -4 }, { -5227, 10, -4 }, { 7222, 10, -4 }, { 148, 10, -2 }, { -854, 10, -4 }, { 8658, 10, -4 }, { -16099, 10, -4 }, { -36028, 10, -4 }, { 26336, 10, -4 }, { -1619, 10, -3 }, { 28226, 10, -4 }, { -14017, 10, -4 }, { 8107, 10, -4 } }, z { { 875, 10, -4 }, { -11917, 10, -4 }, { -6561, 10, -4 }, { -4701, 10, -4 }, { 1399, 10, -4 }, { 5937, 10, -4 }, { 7575, 10, -4 }, { -1138, 10, -4 }, { 2347, 10, -4 }, { 10313, 10, -4 }, { 688, 10, -4 }, { 3201, 10, -4 }, { -975, 10, -4 }, { 763, 10, -4 }, { -1956, 10, -4 }, { 2182, 10, -4 }, { -359, 10, -3 }, { -1775, 10, -4 }, { 1925, 10, -4 }, { -3151, 10, -4 }, { 549, 10, -4 }, { -1989, 10, -4 }, { 1824, 10, -3 }, { 14036, 10, -4 }, { 878, 10, -3 }, { -4545, 10, -4 }, { -6107, 10, -4 }, { -2772, 10, -4 }, { 4274, 10, -4 }, { -5135, 10, -4 }, { 154, 10, -3 }, { -3042, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03274F9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 393219, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value slist { "10 15 18202844344817732275", "10591671 39 18340198605650390951", "10595046 47 18336831978772270531", "10670039 82 18114172086402333424", "10730089 47 7997679905473600973", "10835480 77 18342463694652397253", "12596602 18 17418097611401180201", "12633257 1 15625939781859147652", "12730499 353 18187358839805327102", "12838862 33 18337409153483965608", "13899415 154 17458346338722213457", "14251732 16 18343300354133627043", "14251764 30 5617246066196805589", "14257110 125 18410855452007829544", "14528608 73 18334016103227710853", "14774955 27 18411985779714614215", "14931854 50 17967803947646270568", "15142526 21 17845373250293377496", "15183329 4 15502370127851826692", "15196674 1 18409450323339353243", "15322687 12 18262241015117576376", "15342168 16 18413390921336558094", "15961568 22 18202281424433924677", "17844677 252 18265328589812394475", "17980427 23 17988640762381109903", "19784866 240 9007062387044784515", "20567600 234 16630519609825814127", "21049683 271 18334579006765459825", "221357 26 17313100865303962784", "23272321 79 18411420609732644583", "23559900 14 17975982278263388683", "239999 70 18189053273086406191", "245318 6 17773296955704677220", "2838139 119 18410301280830456732", "335352 9 18409445904562018774", "3472631 163 18337386029448154844", "34797466 226 18113329847631108591", "4073 2 18272366491213174531", "4325135 7 18410014317265187807", "474 4 18413387644144661698", "5104073 3 18270114764302942979", "53794403 172 18120378661784696944", "5486654 2 18260268529990652891", "6327066 14 18337392643571183348", "7808743 9 18338521841580282170", "7970288 3 9151184142500786564", "960060 61 6050439344961908746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39838, 10, -2 }, { 1691, 10, -2 }, { 251, 10, -2 }, { 77, 10, -2 }, { 319, 10, -2 }, { 45, 10, -2 }, { 0, 10, 0 }, { -1077, 10, -2 }, { -1, 10, 0 }, { -203, 10, -2 }, { -4, 10, -1 }, { -54, 10, -2 }, { -1, 10, -1 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 851868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2222, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 39, 27, 16, 43, 20, 41, 11, 33, 23, 15, 19, 26, 45, 9, 38, 31, 14, 40, 28, 36, 7, 42, 25, 44, 30, 18, 32, 13, 8, 34, 29, 10, 5, 35, 2, 22, 24, 17, 12, 6, 21, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.34", "10 0.3", "11 0.14", "12 0.72", "13 0.54", "14 0.09", "15 1.02", "16 0.54", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.37", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "4 -0.28", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.49", "9 -0.57" } }, { 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 { "6", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 4 9 11 13 17 rings", "6 14 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 6 } }