PC-Compounds ::= { { id { id cid 54203683 }, 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 { cl, cl, cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17 }, aid2 { 9, 10, 15, 15, 17, 17, 18, 18, 10, 11, 15, 13, 14, 12, 17, 13, 16, 19, 20, 16, 21, 22, 18, 23, 24, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 13, below 14, 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 }, conformers { { x { { 6757, 10, -4 }, { 25638, 10, -4 }, { -5619, 10, -4 }, { -985, 10, -3 }, { -20057, 10, -4 }, { -13577, 10, -4 }, { -24763, 10, -4 }, { -33929, 10, -4 }, { 5394, 10, -4 }, { 1975, 10, -3 }, { 2059, 10, -4 }, { 13049, 10, -4 }, { 18605, 10, -4 }, { 30351, 10, -4 }, { -7139, 10, -4 }, { 2487, 10, -3 }, { -12567, 10, -4 }, { -18972, 10, -4 }, { 11846, 10, -4 }, { 28196, 10, -4 }, { 40243, 10, -4 }, { 31748, 10, -4 }, { 32235, 10, -4 }, { 21675, 10, -4 } }, y { { 7873, 10, -4 }, { 20745, 10, -4 }, { 15377, 10, -4 }, { 28712, 10, -4 }, { -25246, 10, -4 }, { -17535, 10, -4 }, { 3625, 10, -4 }, { 5374, 10, -4 }, { 4853, 10, -4 }, { 4939, 10, -4 }, { -10134, 10, -4 }, { -15682, 10, -4 }, { -5373, 10, -4 }, { -2741, 10, -4 }, { 12165, 10, -4 }, { -17131, 10, -4 }, { -1197, 10, -3 }, { 2148, 10, -4 }, { -3211, 10, -4 }, { -8441, 10, -4 }, { -252, 10, -3 }, { 1109, 10, -4 }, { -24279, 10, -4 }, { -20391, 10, -4 } }, z { { -22346, 10, -4 }, { 6903, 10, -4 }, { 19533, 10, -4 }, { -5025, 10, -4 }, { -8283, 10, -4 }, { 18502, 10, -4 }, { -18564, 10, -4 }, { 83, 10, -2 }, { -4498, 10, -4 }, { 2045, 10, -4 }, { -2405, 10, -4 }, { 3387, 10, -4 }, { 13289, 10, -4 }, { -6482, 10, -4 }, { 1707, 10, -4 }, { -6317, 10, -4 }, { 1471, 10, -4 }, { -1219, 10, -4 }, { 21526, 10, -4 }, { 17648, 10, -4 }, { -1705, 10, -4 }, { -16618, 10, -4 }, { -2508, 10, -4 }, { -16275, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033B152300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1364396, 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 { 10196, 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 { "10863032 1 18059012907486790136", "10948715 1 18201724010650681737", "12382932 28 18261955266241730321", "12423570 1 17531248421592718253", "12491281 212 18343022207081201171", "12524768 44 18409444791009980238", "13132413 78 18125448750349241049", "13140716 1 18410290354301813298", "13172582 1 17967531259581173527", "144361 1 18041853804633196598", "15775835 57 18122358881935482409", "15852999 172 17972007440021346727", "15881359 60 17748821934370463965", "16945 1 18338782417103569134", "19868273 325 18338801233381731655", "20511035 2 18263663851571788007", "20525323 117 18193275414874048499", "21501502 16 18270394005179136738", "22344851 262 17967818270638860068", "22802520 49 18340499906074937546", "2334 1 18194117649449870170", "23388829 49 17837204149175927351", "23419403 2 16742258861978051691", "23493267 7 16226610650202479892", "23559900 14 18341617006538003990", "238 59 16238399416291889925", "2748010 2 18266458896102527182", "5084963 1 18119823416732513763", "54276843 12 18115605733273275231", "5845 1 12658356236181455805", "81228 2 18334010592647753953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38539, 10, -2 }, { 411, 10, -2 }, { 266, 10, -2 }, { 183, 10, -2 }, { 19, 10, -2 }, { 31, 10, -2 }, { -11, 10, -2 }, { -22, 10, -2 }, { -1, 10, -1 }, { -38, 10, -2 }, { 11, 10, -2 }, { -51, 10, -2 }, { 21, 10, -2 }, { 23, 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 { 764841, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2298, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 3, 2, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.29", "10 0.29", "11 -0.28", "12 -0.28", "13 0.14", "15 0.58", "16 0.14", "17 0.72", "18 0.58", "2 -0.29", "3 -0.29", "4 -0.29", "5 -0.29", "6 -0.29", "7 -0.29", "8 -0.29", "9 0.43" } }, { 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 { 12, 10, -1 } }, { 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 { "2", "5 9 11 15 17 18 rings", "7 9 10 11 12 13 14 16 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }