PC-Compound ::= { id { id cid 976195 }, 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 }, element { cl, s, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15 }, aid2 { 14, 7, 8, 4, 6, 9, 15, 9, 15, 7, 16, 17, 18, 19, 10, 11, 20, 12, 21, 13, 22, 14, 23, 14, 24, 25 }, order { single, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { -48126, 10, -4 }, { 317, 10, -3 }, { 23938, 10, -4 }, { 34797, 10, -4 }, { 33655, 10, -4 }, { 14442, 10, -4 }, { 10884, 10, -4 }, { -11359, 10, -4 }, { 23213, 10, -4 }, { -20835, 10, -4 }, { -13253, 10, -4 }, { -32205, 10, -4 }, { -24624, 10, -4 }, { -341, 10, -2 }, { 40403, 10, -4 }, { 5585, 10, -4 }, { 19244, 10, -4 }, { 4164, 10, -4 }, { 19854, 10, -4 }, { 15212, 10, -4 }, { -19616, 10, -4 }, { -5968, 10, -4 }, { -39514, 10, -4 }, { -25967, 10, -4 }, { 497, 10, -2 } }, y { { -14706, 10, -4 }, { 16524, 10, -4 }, { -514, 10, -4 }, { 4302, 10, -4 }, { -18516, 10, -4 }, { 8561, 10, -4 }, { 20837, 10, -4 }, { 7679, 10, -4 }, { -13969, 10, -4 }, { 14024, 10, -4 }, { -5589, 10, -4 }, { 71, 10, -2 }, { -12511, 10, -4 }, { -6168, 10, -4 }, { -7052, 10, -4 }, { 2757, 10, -4 }, { 11784, 10, -4 }, { 2736, 10, -3 }, { 26731, 10, -4 }, { -19869, 10, -4 }, { 2438, 10, -3 }, { -10702, 10, -4 }, { 12176, 10, -4 }, { -22848, 10, -4 }, { -6968, 10, -4 } }, z { { 6724, 10, -4 }, { -12079, 10, -4 }, { 5807, 10, -4 }, { -227, 10, -4 }, { -1369, 10, -4 }, { 12159, 10, -4 }, { 3775, 10, -4 }, { -675, 10, -3 }, { 5162, 10, -4 }, { 1282, 10, -4 }, { -10615, 10, -4 }, { 5448, 10, -4 }, { -645, 10, -3 }, { 1582, 10, -4 }, { -4448, 10, -4 }, { 14953, 10, -4 }, { 21478, 10, -4 }, { 9445, 10, -4 }, { 1589, 10, -4 }, { 9407, 10, -4 }, { 4352, 10, -4 }, { -1686, 10, -3 }, { 11692, 10, -4 }, { -9534, 10, -4 }, { -994, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000EE54300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 249447, 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 { 23063, 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 { "10618630 7 18334574620621992892", "12006461 19 18409731768024426523", "12162725 195 8790878601498900060", "12251169 10 18130506422321926103", "12507560 40 18272082825201781897", "12553582 1 18340476837742196398", "12633257 1 16988563528360037743", "12892183 10 17846778498714477392", "13464513 79 18187365488488145202", "13533116 47 18197780101930037123", "13571099 52 10735877287396914465", "14251731 5 18337673001534831874", "14251764 30 18129678412884167118", "14252887 29 18261390108606670417", "15061688 2 9511455611261700150", "15276787 5 16056875819176568268", "15375462 189 18341890796973949746", "17804303 29 18343868801133484245", "18186145 218 8430317995211870476", "192875 21 10737280264608561838", "19422 9 18336834108464210540", "19765921 60 10303813168466356781", "19766037 51 17894636967312033219", "20291156 8 18410855451538240216", "20361792 2 17749100102016816989", "20388580 30 17822581589261076053", "20442098 301 18201428216295035270", "20449540 30 7925623432442885685", "20645477 70 17823974752757138527", "20871999 31 17749104457245426501", "21524375 3 9943802292149467100", "21713013 43 18040998376113150518", "22445834 79 18341610460052913117", "231179 274 11383845843675136539", "23402539 116 17240760628374392404", "23557571 272 14057538215966431164", "2871803 45 18114175324232433963", "328317 168 8934998157524984019", "351380 180 8718825371290293190", "4416823 128 18409729560237156432", "449060 23 18113335301712267705", "465052 167 18270408295015703295", "7364860 26 18194120939337374844", "83771 10 18408323280691764804", "94968 8 18260266369289787210", "9981440 41 9510876164613618036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29947, 10, -2 }, { 8, 10, 0 }, { 206, 10, -2 }, { 108, 10, -2 }, { 125, 10, -2 }, { 21, 10, -2 }, { 7, 10, -2 }, { -47, 10, -1 }, { -118, 10, -2 }, { -35, 10, -2 }, { 3, 10, -2 }, { 5, 10, -2 }, { 18, 10, -2 }, { 19, 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 { 605741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1779, 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 "2012.02.08" }, value ivec { 1, 32, 21, 36, 42, 61, 31, 33, 43, 80, 25, 75, 57, 78, 24, 60, 6, 4, 18, 47, 74, 72, 28, 81, 52, 12, 7, 10, 77, 56, 46, 5, 40, 13, 17, 2, 14, 79, 67, 73, 41, 29, 8, 22, 39, 3, 59, 34, 27, 26, 19, 30, 9, 76, 16, 23, 35, 11, 54, 15, 66, 48, 70, 58, 49, 62, 51, 20, 53, 55, 37, 45, 50, 68, 44, 65, 71, 64, 38, 63, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "15 0.37", "2 -0.33", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 0.31", "4 -0.71", "5 -0.57", "6 0.26", "7 0.23", "8 0.1", "9 0.04" } }, { 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 { 4, 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 { "4", "3 3 5 9 cation", "3 4 5 15 cation", "5 3 4 5 9 15 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 15, 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 1 } }