PC-Compounds ::= { { id { id cid 752358 }, 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 }, element { n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19 }, aid2 { 4, 5, 7, 5, 6, 18, 33, 34, 6, 9, 8, 10, 15, 20, 21, 11, 12, 13, 22, 14, 23, 16, 24, 17, 25, 14, 26, 27, 19, 28, 18, 29, 18, 30, 31, 32 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 8783, 10, -4 }, { 8828, 10, -4 }, { -55112, 10, -4 }, { 22004, 10, -4 }, { 1309, 10, -4 }, { 21768, 10, -4 }, { 3782, 10, -4 }, { -13148, 10, -4 }, { 3379, 10, -3 }, { 33919, 10, -4 }, { -19958, 10, -4 }, { -20219, 10, -4 }, { 45792, 10, -4 }, { 45878, 10, -4 }, { 1725, 10, -4 }, { -33906, 10, -4 }, { -34167, 10, -4 }, { -41012, 10, -4 }, { -10057, 10, -4 }, { -5398, 10, -4 }, { 11048, 10, -4 }, { 33786, 10, -4 }, { 34091, 10, -4 }, { -14558, 10, -4 }, { -15025, 10, -4 }, { 55229, 10, -4 }, { 55366, 10, -4 }, { 10381, 10, -4 }, { -39124, 10, -4 }, { -39588, 10, -4 }, { -10908, 10, -4 }, { -18995, 10, -4 }, { -60082, 10, -4 }, { -60267, 10, -4 } }, y { { 5355, 10, -4 }, { -15408, 10, -4 }, { -5477, 10, -4 }, { 2013, 10, -4 }, { -5367, 10, -4 }, { -10991, 10, -4 }, { 18014, 10, -4 }, { -5407, 10, -4 }, { 9033, 10, -4 }, { -17534, 10, -4 }, { -9731, 10, -4 }, { -1102, 10, -4 }, { 2369, 10, -4 }, { -10679, 10, -4 }, { 27798, 10, -4 }, { -9755, 10, -4 }, { -1125, 10, -4 }, { -5451, 10, -4 }, { 33445, 10, -4 }, { 16206, 10, -4 }, { 22039, 10, -4 }, { 19167, 10, -4 }, { -27669, 10, -4 }, { -13108, 10, -4 }, { 2284, 10, -4 }, { 7451, 10, -4 }, { -15595, 10, -4 }, { 30554, 10, -4 }, { -13148, 10, -4 }, { 2253, 10, -4 }, { 40529, 10, -4 }, { 31128, 10, -4 }, { -8601, 10, -4 }, { -2345, 10, -4 } }, z { { 3786, 10, -4 }, { -4144, 10, -4 }, { 382, 10, -4 }, { 2355, 10, -4 }, { -223, 10, -4 }, { -261, 10, -3 }, { 8677, 10, -4 }, { -69, 10, -4 }, { 4901, 10, -4 }, { -5257, 10, -4 }, { 11288, 10, -4 }, { -11277, 10, -4 }, { 2213, 10, -4 }, { -2777, 10, -4 }, { -2464, 10, -4 }, { 1144, 10, -3 }, { -11125, 10, -4 }, { 234, 10, -4 }, { -5334, 10, -4 }, { 1437, 10, -3 }, { 15819, 10, -4 }, { 8746, 10, -4 }, { -9133, 10, -4 }, { 201, 10, -2 }, { -20209, 10, -4 }, { 4038, 10, -4 }, { -477, 10, -3 }, { -8437, 10, -4 }, { 20353, 10, -4 }, { -1992, 10, -3 }, { -13501, 10, -4 }, { 351, 10, -4 }, { 8618, 10, -4 }, { -7735, 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 "000B7AE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 534668, 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 { 35629, 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 { "104564 63 18340486651531730849", "10688039 33 18259987054835010117", "11471102 20 18343021112186514786", "11578080 2 13553414441261136775", "116883 192 18410013195735865620", "12236239 1 17132116853214673715", "13134695 92 18131348656719049681", "13140716 1 18125993017722043082", "14170010 4 18342174514287631409", "14386348 63 18333733528539295699", "14790565 3 17616820267736087596", "15848700 24 18413384349941662276", "15848702 151 17846787277675193991", "16945 1 17988924530527120520", "17357779 13 18339631283188446293", "1813 80 18201455661167809508", "18785283 64 17900267699571036125", "200 152 17917990586039231523", "20645477 70 18343019956772253846", "21041028 32 18411143549930164337", "21267235 1 18272661137968293270", "21285901 2 18341898445957322102", "21641784 216 18188508895019771540", "221357 26 18336254692233956797", "22182313 1 18268124553372235384", "23175994 123 18334861627711818037", "23184049 59 18202567301746286222", "23402539 116 18342451534782129231", "23557571 272 18260832557564011124", "23558518 356 18045227033466985624", "23559900 14 17968094192903832658", "26918003 58 18259984877365510994", "2748010 2 18128532661954317220", "2871803 45 18410013200426283346", "350125 39 18342740694257289696", "474 4 17201059638248430200", "5104073 3 18198334066780006530", "68521 5 18336268942197050756", "6992083 37 17846499270295702367", "7495541 125 18042131023587668795", "77492 1 17132117969768942707", "81228 2 18263373490223579960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37607, 10, -2 }, { 879, 10, -2 }, { 244, 10, -2 }, { 1, 10, 0 }, { 122, 10, -2 }, { 279, 10, -2 }, { -3, 10, -2 }, { -389, 10, -2 }, { 9, 10, -2 }, { -22, 10, -2 }, { 27, 10, -2 }, { 59, 10, -2 }, { -6, 10, -2 }, { 84, 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 { 827056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 205, 10, 0 } } } } }, 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, 6, 5, 3, 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 { "32", "1 0.05", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.29", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.3", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "4 -0.15", "5 0.13", "6 0.23", "7 0.39", "8 0.05", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 19 hydrophobe", "1 3 cation", "1 3 donor", "3 1 2 5 cation", "5 1 2 4 5 6 rings", "6 4 6 9 10 13 14 rings", "6 8 11 12 16 17 18 rings" } } }, count { heavy-atom 19, 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 3 } } }