PC-Compounds ::= { { id { id cid 636373 }, 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 }, element { s, s, o, o, o, n, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12 }, aid2 { 7, 24, 12, 25, 9, 13, 26, 13, 8, 9, 15, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 13, bottom 12, below 14, parity counterclockwise, 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, 25, 26 }, conformers { { x { { 24145, 10, -4 }, { -21464, 10, -4 }, { 12085, 10, -4 }, { -195, 10, -2 }, { -35293, 10, -4 }, { -574, 10, -4 }, { 23941, 10, -4 }, { -13451, 10, -4 }, { 11391, 10, -4 }, { 36613, 10, -4 }, { 23992, 10, -4 }, { -1796, 10, -3 }, { -23922, 10, -4 }, { -12258, 10, -4 }, { -427, 10, -4 }, { 3694, 10, -3 }, { 37016, 10, -4 }, { 45726, 10, -4 }, { 23294, 10, -4 }, { 33202, 10, -4 }, { 15548, 10, -4 }, { -27117, 10, -4 }, { -10299, 10, -4 }, { 13533, 10, -4 }, { -31938, 10, -4 }, { -26429, 10, -4 } }, y { { -11194, 10, -4 }, { -21668, 10, -4 }, { -3129, 10, -4 }, { 15723, 10, -4 }, { 9716, 10, -4 }, { 936, 10, -4 }, { 1764, 10, -4 }, { -731, 10, -4 }, { -418, 10, -4 }, { 6, 10, -3 }, { 15631, 10, -4 }, { -15357, 10, -4 }, { 8666, 10, -4 }, { 2305, 10, -4 }, { 2915, 10, -4 }, { 7548, 10, -4 }, { -9776, 10, -4 }, { 1288, 10, -4 }, { 23456, 10, -4 }, { 17394, 10, -4 }, { 17137, 10, -4 }, { -16563, 10, -4 }, { -21799, 10, -4 }, { -6825, 10, -4 }, { -13694, 10, -4 }, { 21663, 10, -4 } }, z { { -15126, 10, -4 }, { -11067, 10, -4 }, { 18501, 10, -4 }, { -10486, 10, -4 }, { 4629, 10, -4 }, { -387, 10, -4 }, { -212, 10, -3 }, { 5942, 10, -4 }, { 6507, 10, -4 }, { 6372, 10, -4 }, { -8639, 10, -4 }, { 568, 10, -3 }, { 196, 10, -4 }, { 16422, 10, -4 }, { -10339, 10, -4 }, { 1438, 10, -3 }, { 11207, 10, -4 }, { 401, 10, -4 }, { -987, 10, -4 }, { -14318, 10, -4 }, { -15456, 10, -4 }, { 11566, 10, -4 }, { 10124, 10, -4 }, { -22054, 10, -4 }, { -13622, 10, -4 }, { -14082, 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 "0009B5D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 276764, 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 { 30505, 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 { "10922523 26 18411144601896016966", "11322862 65 18202290190978912975", "12138202 97 18272923912852355287", "12202030 40 17704080619908267294", "12932764 1 17894914022683097636", "14115302 16 17988372498222335844", "14251711 518 17894908525051294237", "15775835 57 17749116590528128332", "15852999 172 17917135105446619950", "16945 1 18114473257539387264", "18186145 218 18056768628477572165", "18522851 268 18271250516236858862", "18522853 303 18260269693478274238", "20201158 50 17632302229004483638", "20279233 1 17489871544155270490", "20645477 56 18343866614926695409", "20645477 70 15769499729284575996", "20871998 184 18340496659390917599", "21501502 16 18337111297042486892", "23235687 12 18410862087552869524", "23402539 116 18341316808654261293", "23557571 272 18201440341277901264", "3248919 1 18131075921989807944", "58051976 100 18411422821113677878", "69090 78 18412261714436798535", "8030462 33 17458061590321137042", "81228 2 18197769097986551867", "9939556 21 18408042922548774538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25264, 10, -2 }, { 565, 10, -2 }, { 184, 10, -2 }, { 138, 10, -2 }, { 72, 10, -2 }, { 85, 10, -2 }, { -1, 10, -1 }, { -45, 10, -2 }, { 38, 10, -2 }, { -128, 10, -2 }, { 74, 10, -2 }, { 5, 10, -1 }, { 2, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 466632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1627, 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, 12, 65, 70, 37, 59, 39, 27, 66, 41, 53, 50, 40, 10, 35, 51, 63, 71, 32, 34, 31, 58, 67, 48, 54, 44, 26, 55, 13, 52, 25, 61, 36, 42, 9, 16, 38, 60, 49, 17, 45, 56, 46, 33, 68, 14, 43, 28, 20, 22, 69, 7, 21, 29, 23, 6, 64, 57, 62, 24, 15, 47, 30, 19, 8, 5, 18, 3, 11, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.41", "12 0.23", "13 0.66", "15 0.37", "2 -0.41", "24 0.18", "25 0.18", "26 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.73", "7 0.29", "8 0.36", "9 0.57" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 13 anion", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }