PC-Compounds ::= { { id { id cid 54736933 }, 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, 33 }, element { o, o, o, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 32, 11, 33, 8, 5, 6, 8, 7, 12, 9, 21, 22, 10, 13, 11, 16, 17, 11, 14, 23, 15, 24, 15, 25, 26, 18, 27, 19, 28, 20, 29, 20, 30, 31 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, 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, 33 }, conformers { { x { { 392, 10, -2 }, { 28413, 10, -4 }, { 4148, 10, -4 }, { 1861, 10, -4 }, { 7404, 10, -4 }, { -11137, 10, -4 }, { 19908, 10, -4 }, { 8482, 10, -4 }, { -22454, 10, -4 }, { 26975, 10, -4 }, { 21713, 10, -4 }, { 67, 10, -3 }, { 25384, 10, -4 }, { 6226, 10, -4 }, { 18574, 10, -4 }, { -31184, 10, -4 }, { -2424, 10, -3 }, { -41701, 10, -4 }, { -34755, 10, -4 }, { -43486, 10, -4 }, { -11225, 10, -4 }, { -12611, 10, -4 }, { -8727, 10, -4 }, { 35035, 10, -4 }, { 935, 10, -4 }, { 22928, 10, -4 }, { -30129, 10, -4 }, { -17612, 10, -4 }, { -48534, 10, -4 }, { -3616, 10, -3 }, { -51684, 10, -4 }, { 4273, 10, -3 }, { 22884, 10, -4 } }, y { { -3615, 10, -4 }, { -28263, 10, -4 }, { -28457, 10, -4 }, { -5278, 10, -4 }, { 7415, 10, -4 }, { -5671, 10, -4 }, { 7865, 10, -4 }, { -17314, 10, -4 }, { -3526, 10, -4 }, { -4677, 10, -4 }, { -16469, 10, -4 }, { 19483, 10, -4 }, { 20291, 10, -4 }, { 31747, 10, -4 }, { 32154, 10, -4 }, { 7208, 10, -4 }, { -12268, 10, -4 }, { 9198, 10, -4 }, { -10278, 10, -4 }, { 455, 10, -4 }, { 1438, 10, -4 }, { -15472, 10, -4 }, { 19978, 10, -4 }, { 20946, 10, -4 }, { 40976, 10, -4 }, { 41685, 10, -4 }, { 13987, 10, -4 }, { -20735, 10, -4 }, { 1752, 10, -3 }, { -17097, 10, -4 }, { 1994, 10, -4 }, { -12606, 10, -4 }, { -35548, 10, -4 } }, z { { -10936, 10, -4 }, { -3733, 10, -4 }, { 8672, 10, -4 }, { 8243, 10, -4 }, { 4542, 10, -4 }, { 14907, 10, -4 }, { -1876, 10, -4 }, { 569, 10, -3 }, { 5278, 10, -4 }, { -4622, 10, -4 }, { -1123, 10, -4 }, { 7155, 10, -4 }, { -5527, 10, -4 }, { 3475, 10, -4 }, { -2862, 10, -4 }, { 7053, 10, -4 }, { -5442, 10, -4 }, { -1893, 10, -4 }, { -14389, 10, -4 }, { -12613, 10, -4 }, { 23256, 10, -4 }, { 19621, 10, -4 }, { 12464, 10, -4 }, { -10496, 10, -4 }, { 5666, 10, -4 }, { -5713, 10, -4 }, { 15476, 10, -4 }, { -6961, 10, -4 }, { -478, 10, -4 }, { -22724, 10, -4 }, { -19569, 10, -4 }, { -1212, 10, -3 }, { -415, 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 "0343382500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 586566, 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 { 30474, 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 { "104564 63 17979358551389421441", "10756046 5 18199179766993736519", "10764073 3 17258152659636164641", "10906281 52 18337407006152902104", "10967382 1 18337685139249073424", "11370993 70 17979064213001970717", "116883 192 17910397190817159902", "12400797 292 18272083954672211287", "12553582 1 18267878198063055106", "12654215 9 18333732446418475096", "12730499 353 18187365471941181451", "13004483 165 17977929203728092738", "13009979 54 17703235009757117667", "13134695 92 18336262349632923342", "13294875 104 17677030417672214514", "13464514 151 18335986457892443396", "13583140 156 16806999072968402912", "14250199 8 18410571816715381581", "14713325 29 15944330049813566564", "15210252 30 17676770864066840133", "16945 1 18337690692757779746", "18186145 218 18334297612416629177", "18219364 16 18115317798792436729", "21524375 3 17900529378752874672", "21634736 98 18343303677636434940", "21639500 275 18337107968426767785", "22112679 90 17685206179999071114", "221357 26 18335977559400799037", "22182313 1 17907037401690465760", "2255824 54 18411132567133688431", "22907989 373 16963800580681760781", "23402539 116 18341052926512395990", "23566358 2 17981620564925662590", "23598291 2 18202286883890693041", "238 59 18124307465853356343", "25 1 18187368718340319219", "2748010 2 17906195179988775586", "3060560 45 18337660992684647863", "350125 39 17831033672793765858", "4371632 12 12745053651671824184", "474 4 18263075668896557681", "5262128 65 18059591212117281869", "7471813 234 18120079598990255226", "7832392 63 18341329994641644889", "81228 2 17978514126585845194", "84936 182 18129095804559411785", "9981440 41 17763732591674816752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 389, 10, 0 }, { 666, 10, -2 }, { 331, 10, -2 }, { 117, 10, -2 }, { 53, 10, -1 }, { 8, 10, -1 }, { 2, 10, -2 }, { -1, 10, -1 }, { 306, 10, -2 }, { -311, 10, -2 }, { -18, 10, -2 }, { 61, 10, -2 }, { -2, 10, -1 }, { -25, 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 { 857591, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2077, 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 "2012.02.08" }, value ivec { 1, 8, 6, 3, 5, 7, 4, 2 } } } } }, 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 -0.53", "10 0.05", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.45", "33 0.45", "4 -0.48", "5 0.12", "6 0.44", "7 0.03", "8 0.62", "9 -0.14" } }, { 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 { 2, 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 { "6", "1 1 donor", "1 2 donor", "1 3 acceptor", "6 4 5 7 8 10 11 rings", "6 5 7 12 13 14 15 rings", "6 9 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 5 } } }