PC-Compounds ::= { { id { id cid 439454 }, 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 }, element { o, o, o, o, o, n, n, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 9, 26, 10, 27, 13, 28, 14, 8, 14, 23, 12, 24, 25, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 12, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 10, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 7, bottom 8, below 20, parity clockwise, 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, 27, 28, 29, 30, 31 }, conformers { { x { { 15542, 10, -4 }, { -9561, 10, -4 }, { 18555, 10, -4 }, { 42754, 10, -4 }, { -32956, 10, -4 }, { -2011, 10, -3 }, { -2344, 10, -4 }, { -7123, 10, -4 }, { -1516, 10, -4 }, { 12976, 10, -4 }, { 21423, 10, -4 }, { 2605, 10, -4 }, { 35588, 10, -4 }, { -31915, 10, -4 }, { -43918, 10, -4 }, { -8492, 10, -4 }, { -2266, 10, -4 }, { 13161, 10, -4 }, { 22153, 10, -4 }, { 3556, 10, -4 }, { 35565, 10, -4 }, { 40876, 10, -4 }, { -20431, 10, -4 }, { 396, 10, -3 }, { -11409, 10, -4 }, { -5755, 10, -4 }, { 18423, 10, -4 }, { 37959, 10, -4 }, { -53041, 10, -4 }, { -44208, 10, -4 }, { -43442, 10, -4 } }, y { { -11532, 10, -4 }, { 20999, 10, -4 }, { 24162, 10, -4 }, { -10246, 10, -4 }, { 5311, 10, -4 }, { -4978, 10, -4 }, { -27091, 10, -4 }, { -285, 10, -3 }, { 10801, 10, -4 }, { 12535, 10, -4 }, { 377, 10, -4 }, { -14183, 10, -4 }, { 1339, 10, -4 }, { -684, 10, -4 }, { -396, 10, -3 }, { -2681, 10, -4 }, { 12084, 10, -4 }, { 14083, 10, -4 }, { -607, 10, -4 }, { -14924, 10, -4 }, { 1755, 10, -4 }, { 10105, 10, -4 }, { -9252, 10, -4 }, { -34463, 10, -4 }, { -29059, 10, -4 }, { 29568, 10, -4 }, { 22881, 10, -4 }, { -17965, 10, -4 }, { -2652, 10, -4 }, { 2735, 10, -4 }, { -14334, 10, -4 } }, z { { 286, 10, -3 }, { 2813, 10, -4 }, { -4583, 10, -4 }, { -667, 10, -4 }, { 11508, 10, -4 }, { -4951, 10, -4 }, { 2206, 10, -4 }, { 1074, 10, -4 }, { -3143, 10, -4 }, { 1484, 10, -4 }, { -2384, 10, -4 }, { -2622, 10, -4 }, { 32, 10, -2 }, { 838, 10, -4 }, { -7634, 10, -4 }, { 11982, 10, -4 }, { -14017, 10, -4 }, { 1234, 10, -3 }, { -13301, 10, -4 }, { -13536, 10, -4 }, { 14144, 10, -4 }, { -651, 10, -4 }, { -14165, 10, -4 }, { -913, 10, -4 }, { -2017, 10, -4 }, { 231, 10, -4 }, { -14221, 10, -4 }, { 2796, 10, -4 }, { -1749, 10, -4 }, { -16274, 10, -4 }, { -11072, 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 "0006B49E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 295541, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60912, 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 { "10219947 1 18408041809883258511", "10967382 1 18410292531913386054", "11132069 177 18342450448123579354", "11471102 20 18408317808787307428", "11680986 33 18265336299262990128", "12032990 46 18409733958363016182", "124424 183 17894347778605785483", "13140716 1 18265048222837195170", "13380535 21 18046073927992782780", "13380535 76 18413108385234406374", "13690532 89 18410289207529688118", "13862211 1 18410004412744146410", "14115302 16 18040443217304244142", "14251717 144 18411414025315742879", "14911166 2 18408887351890100574", "14993402 34 18409449193562591718", "15848702 151 17775010024806018254", "16945 1 18408890628580752062", "17862501 102 18131345319529174599", "18175812 5 17531246201268550095", "18186145 218 18411705412923991949", "18511873 20 18343020016621558334", "193761 8 17833550476321212918", "200 152 18201991145496170317", "20201158 50 18261110755723449539", "20510252 161 18272647897069390800", "20511035 2 18055351607197432646", "20645477 70 18335414703556505559", "20671657 1 18191312778234561020", "21029758 27 18187093836418132180", "21501502 16 18049159161862529062", "2334 1 17977386367079624958", "23402539 116 18342729685717799558", "23402655 69 18339629046248781725", "23463225 33 18410012147679111460", "23557571 272 14764352639317270659", "23559900 14 18269844276137684372", "2748010 2 18050292758361263542", "3286 77 17489298724303738745", "43471831 8 18191301577091845218", "528886 8 18411412934172542579", "53655031 270 18412264995417266321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26938, 10, -2 }, { 652, 10, -2 }, { 21, 10, -1 }, { 75, 10, -2 }, { 177, 10, -2 }, { 2, 10, -2 }, { 4, 10, -2 }, { 7, 10, -1 }, { -22, 10, -2 }, { -73, 10, -2 }, { 1, 10, -2 }, { 39, 10, -2 }, { -6, 10, -2 }, { -33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 535503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1568, 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, 11, 20, 27, 13, 9, 23, 12, 4, 18, 26, 19, 7, 25, 3, 24, 16, 10, 14, 21, 22, 17, 5, 15, 2, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.56", "10 0.28", "11 0.28", "12 0.55", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.36", "25 0.36", "26 0.4", "27 0.4", "28 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.73", "7 -0.99", "8 0.3", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }