PC-Compounds ::= { { id { id cid 2191016 }, 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, 34, 35, 36, 37, 38 }, element { s, s, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 19, 19, 22, 20, 22, 18, 22, 8, 15, 16, 17, 19, 10, 11, 12, 13, 14, 12, 23, 13, 24, 25, 26, 17, 27, 28, 29, 30, 31, 32, 33, 18, 21, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 9, lbottom 27, right 17, rtop 7, rbottom 18, parity same, type planar } }, 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, 34, 35, 36, 37, 38 }, conformers { { x { { -40665, 10, -4 }, { -36159, 10, -4 }, { -23039, 10, -4 }, { -27667, 10, -4 }, { -17417, 10, -4 }, { 46846, 10, -4 }, { -16999, 10, -4 }, { 34484, 10, -4 }, { 10029, 10, -4 }, { 273, 10, -2 }, { 29439, 10, -4 }, { 15071, 10, -4 }, { 17212, 10, -4 }, { -2721, 10, -4 }, { 49367, 10, -4 }, { 57143, 10, -4 }, { -1485, 10, -3 }, { -26999, 10, -4 }, { -29654, 10, -4 }, { -13248, 10, -4 }, { -1333, 10, -3 }, { -24145, 10, -4 }, { 30996, 10, -4 }, { 34717, 10, -4 }, { 9595, 10, -4 }, { 13398, 10, -4 }, { -1894, 10, -4 }, { 52008, 10, -4 }, { 57692, 10, -4 }, { 40656, 10, -4 }, { 66969, 10, -4 }, { 57994, 10, -4 }, { 55076, 10, -4 }, { -15657, 10, -4 }, { -3347, 10, -4 }, { -5947, 10, -4 }, { -11105, 10, -4 }, { -23224, 10, -4 } }, y { { 1586, 10, -3 }, { -1084, 10, -3 }, { -23951, 10, -4 }, { 35896, 10, -4 }, { -2903, 10, -3 }, { -4562, 10, -4 }, { 4866, 10, -4 }, { 1958, 10, -4 }, { 14855, 10, -4 }, { 16, 10, -4 }, { 1035, 10, -3 }, { 6464, 10, -4 }, { 16798, 10, -4 }, { 21579, 10, -4 }, { -17439, 10, -4 }, { 1464, 10, -4 }, { 16925, 10, -4 }, { 24978, 10, -4 }, { 3271, 10, -4 }, { -33308, 10, -4 }, { -33413, 10, -4 }, { -22737, 10, -4 }, { -6359, 10, -4 }, { 11986, 10, -4 }, { 4864, 10, -4 }, { 23291, 10, -4 }, { 31256, 10, -4 }, { -1624, 10, -3 }, { -22608, 10, -4 }, { -24041, 10, -4 }, { -2884, 10, -4 }, { 12228, 10, -4 }, { -183, 10, -4 }, { -43302, 10, -4 }, { -3032, 10, -3 }, { -40472, 10, -4 }, { -23435, 10, -4 }, { -36185, 10, -4 } }, z { { -1899, 10, -4 }, { -14641, 10, -4 }, { 4132, 10, -4 }, { 9467, 10, -4 }, { -17529, 10, -4 }, { -2462, 10, -4 }, { -4763, 10, -4 }, { -58, 10, -3 }, { 3147, 10, -4 }, { 11219, 10, -4 }, { -10515, 10, -4 }, { 13081, 10, -4 }, { -8651, 10, -4 }, { 509, 10, -3 }, { 3696, 10, -4 }, { -10694, 10, -4 }, { 1453, 10, -4 }, { 4122, 10, -4 }, { -6934, 10, -4 }, { 8784, 10, -4 }, { 23922, 10, -4 }, { -9444, 10, -4 }, { 192, 10, -2 }, { -19868, 10, -4 }, { 2234, 10, -3 }, { -16497, 10, -4 }, { 9999, 10, -4 }, { 14255, 10, -4 }, { -121, 10, -3 }, { 2898, 10, -4 }, { -8539, 10, -4 }, { -8822, 10, -4 }, { -21321, 10, -4 }, { 4997, 10, -4 }, { 5162, 10, -4 }, { 27825, 10, -4 }, { 27849, 10, -4 }, { 27704, 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 "00216EA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 585131, 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 { "10616163 171 18342458149195263134", "107951 10 18261117322755195623", "11211813 140 17317016089262760794", "11578080 2 17559670827198544096", "12156800 1 12820202561326528459", "12236239 1 18188777132485385636", "12363563 72 17985259918353858247", "12553582 1 18195807594806304505", "12788726 201 18411415141891110971", "12821665 9 18264498458998375348", "13135754 10 17606151513174256963", "13941206 138 18114743733258412179", "14251740 79 18409163298922199599", "14251757 5 18335145335987308426", "14844126 61 18201429303075021294", "14866123 147 18343864416578731335", "15322534 239 18263928743954803058", "15463212 79 18261669264517513856", "16752209 62 18338214026128320733", "167882 2 17471282960559652765", "17859628 97 18263361382974022931", "18785283 64 16682041333314452273", "20645476 183 18040714753710644873", "20681677 155 18410856538413327776", "21315764 21 16230498557731587206", "21634736 98 18263077880788897516", "23557571 272 18195232537203335600", "23559900 14 18201990054374764088", "23728640 28 18343021073494690959", "3411729 13 17764038961094630921", "445580 42 18333452066489620370", "469060 322 14346367873337188275", "4921388 177 18114186383894429966", "5282940 2 18045489816635728851", "5309563 4 17762905758931235254", "59755656 215 18201711809429218661", "602551 16 18201995500340112388", "81228 2 18268981159019269777", "9709674 26 18128804412344770280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43288, 10, -2 }, { 937, 10, -2 }, { 417, 10, -2 }, { 157, 10, -2 }, { 1185, 10, -2 }, { 244, 10, -2 }, { -22, 10, -2 }, { 46, 10, -2 }, { 286, 10, -2 }, { -47, 10, -1 }, { -16, 10, -1 }, { -51, 10, -2 }, { 114, 10, -2 }, { -99, 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 { 879673, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 24, 56, 6, 58, 23, 16, 11, 14, 33, 25, 5, 27, 53, 50, 28, 40, 54, 52, 47, 9, 42, 20, 32, 8, 57, 12, 37, 34, 55, 41, 44, 18, 45, 36, 21, 17, 2, 31, 26, 19, 13, 3, 10, 22, 35, 15, 49, 43, 30, 4, 38, 46, 7, 59, 39, 29, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.28", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.18", "15 0.37", "16 0.37", "17 0.19", "18 0.7", "19 0.73", "2 -0.28", "20 0.28", "22 0.86", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.43", "4 -0.57", "5 -0.57", "6 -0.84", "7 -0.62", "8 0.1", "9 0.03" } }, { 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 { 62, 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 6 cation", "1 7 acceptor", "5 1 7 17 18 19 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }