PC-Compounds ::= { { id { id cid 19752 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12 }, aid2 { 13, 5, 10, 6, 10, 10, 21, 22, 6, 7, 14, 15, 16, 8, 9, 11, 17, 12, 18, 13, 19, 13, 20 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, 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 }, conformers { { x { { 47223, 10, -4 }, { -1879, 10, -3 }, { -31126, 10, -4 }, { -39957, 10, -4 }, { -11154, 10, -4 }, { -17769, 10, -4 }, { 3464, 10, -4 }, { 7358, 10, -4 }, { 13101, 10, -4 }, { -30399, 10, -4 }, { 20891, 10, -4 }, { 26632, 10, -4 }, { 30527, 10, -4 }, { -12421, 10, -4 }, { -18429, 10, -4 }, { -12473, 10, -4 }, { 51, 10, -4 }, { 10181, 10, -4 }, { 23781, 10, -4 }, { 3403, 10, -3 }, { -49046, 10, -4 }, { -38269, 10, -4 } }, y { { -6087, 10, -4 }, { -5217, 10, -4 }, { 6231, 10, -4 }, { -12802, 10, -4 }, { 651, 10, -3 }, { 12312, 10, -4 }, { 3359, 10, -4 }, { -9242, 10, -4 }, { 1304, 10, -3 }, { -3585, 10, -4 }, { -12161, 10, -4 }, { 10121, 10, -4 }, { -2479, 10, -4 }, { 13162, 10, -4 }, { 23225, 10, -4 }, { 9798, 10, -4 }, { -16924, 10, -4 }, { 22895, 10, -4 }, { -22016, 10, -4 }, { 17763, 10, -4 }, { -1265, 10, -3 }, { -2009, 10, -3 } }, z { { -3038, 10, -4 }, { 7086, 10, -4 }, { -8336, 10, -4 }, { 314, 10, -3 }, { 4363, 10, -4 }, { -8005, 10, -4 }, { 2495, 10, -4 }, { -2044, 10, -4 }, { 532, 10, -3 }, { 106, 10, -4 }, { -3758, 10, -4 }, { 3604, 10, -4 }, { -934, 10, -4 }, { 13002, 10, -4 }, { -7392, 10, -4 }, { -17271, 10, -4 }, { -4413, 10, -4 }, { 8848, 10, -4 }, { -7322, 10, -4 }, { 5842, 10, -4 }, { -1357, 10, -4 }, { 9987, 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 "00004D2800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 287473, 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 { 20297, 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 { "10608611 8 18408878534006133253", "11062470 55 12251901503602408790", "11543360 7 17168439232902322150", "12032990 46 18271812294001772550", "12897270 3 18409163290390222293", "12932764 1 17822287951116382825", "13296908 3 18411134740571795521", "13690532 89 18342459214758543814", "14252887 29 17346607348426012070", "14325111 11 18411697703336467112", "15219456 202 18410568513463615713", "15775835 57 12612759024878108290", "16945 1 18060135431944976928", "17844478 74 18408888451354229249", "18175812 5 18408601474229026605", "18186145 218 18335136470916255785", "19026448 5 16805601435134034968", "19422 9 16343698884827142301", "1986462 14 18259984851162852589", "200 152 17846490427010728725", "20201158 50 18411699859315052170", "20279233 1 18409446973006405903", "20645476 183 15068623824655232203", "20645477 56 18041276548555643533", "20645477 70 18059848433413555359", "20871999 31 17749101189228780607", "21061003 4 18130788975277769777", "23402539 116 17458339728044883950", "23402655 69 18269545053543677957", "23557571 272 18113337483829928669", "23559900 14 18192143799088616146", "25610 137 18272091625273123817", "2748010 2 18127129908239225194", "2871803 45 18335128847866568847", "474 4 16054319588013050560", "57812782 119 18408598162914638696", "77492 1 16343701058027911353", "8809292 202 18335144240522962258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25357, 10, -2 }, { 73, 10, -1 }, { 136, 10, -2 }, { 81, 10, -2 }, { 107, 10, -2 }, { 5, 10, -2 }, { -6, 10, -2 }, { -207, 10, -2 }, { -59, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { -23, 10, -2 }, { 1, 10, -1 }, { 65, 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 { 533534, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1451, 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 { 3, 4, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 0.65", "11 -0.15", "12 -0.15", "13 0.18", "17 0.15", "18 0.15", "19 0.15", "2 -0.43", "20 0.15", "21 0.4", "22 0.4", "3 -0.7", "4 -0.85", "5 0.42", "6 0.25", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 16, 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 { "4", "1 4 donor", "3 3 4 10 cation", "5 2 3 5 6 10 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }