PC-Compounds ::= { { id { id cid 17938637 }, 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, 39, 40, 41, 42 }, element { cl, o, o, n, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 20, 13, 23, 15, 24, 7, 9, 10, 7, 19, 11, 19, 8, 11, 12, 16, 25, 26, 17, 18, 14, 13, 27, 15, 15, 28, 29, 30, 31, 20, 32, 21, 33, 34, 22, 22, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 26159, 10, -4 }, { -21856, 10, -4 }, { -44495, 10, -4 }, { 1493, 10, -3 }, { 3905, 10, -4 }, { -19507, 10, -4 }, { 3051, 10, -4 }, { -8646, 10, -4 }, { 22716, 10, -4 }, { 21484, 10, -4 }, { -20008, 10, -4 }, { -9288, 10, -4 }, { -21305, 10, -4 }, { -31904, 10, -4 }, { -32623, 10, -4 }, { 3572, 10, -3 }, { 20676, 10, -4 }, { 28753, 10, -4 }, { -7579, 10, -4 }, { 27135, 10, -4 }, { 35212, 10, -4 }, { 34403, 10, -4 }, { -9781, 10, -4 }, { -47151, 10, -4 }, { 17056, 10, -4 }, { 24609, 10, -4 }, { -542, 10, -4 }, { -40873, 10, -4 }, { 40835, 10, -4 }, { 42669, 10, -4 }, { 33947, 10, -4 }, { 15141, 10, -4 }, { 29395, 10, -4 }, { -7242, 10, -4 }, { 40814, 10, -4 }, { 39474, 10, -4 }, { -12038, 10, -4 }, { -6408, 10, -4 }, { -1992, 10, -4 }, { -56922, 10, -4 }, { -39583, 10, -4 }, { -47442, 10, -4 } }, y { { -21319, 10, -4 }, { -23128, 10, -4 }, { -11469, 10, -4 }, { 11422, 10, -4 }, { 29206, 10, -4 }, { 27642, 10, -4 }, { 16832, 10, -4 }, { 929, 10, -3 }, { 19905, 10, -4 }, { -457, 10, -4 }, { 15302, 10, -4 }, { -3619, 10, -4 }, { -10631, 10, -4 }, { 8058, 10, -4 }, { -4782, 10, -4 }, { 24094, 10, -4 }, { -4575, 10, -4 }, { -8004, 10, -4 }, { 33923, 10, -4 }, { -16239, 10, -4 }, { -19668, 10, -4 }, { -23786, 10, -4 }, { -28368, 10, -4 }, { -19629, 10, -4 }, { 28932, 10, -4 }, { 14937, 10, -4 }, { -7754, 10, -4 }, { 12482, 10, -4 }, { 31456, 10, -4 }, { 1577, 10, -3 }, { 28734, 10, -4 }, { 1289, 10, -4 }, { -5327, 10, -4 }, { 43859, 10, -4 }, { -25585, 10, -4 }, { -32906, 10, -4 }, { -38432, 10, -4 }, { -22534, 10, -4 }, { -29473, 10, -4 }, { -24344, 10, -4 }, { -27477, 10, -4 }, { -13541, 10, -4 } }, z { { -31219, 10, -4 }, { 12307, 10, -4 }, { 1178, 10, -4 }, { 6762, 10, -4 }, { -3992, 10, -4 }, { -9482, 10, -4 }, { 1246, 10, -4 }, { 1488, 10, -4 }, { 15884, 10, -4 }, { 2592, 10, -4 }, { -4166, 10, -4 }, { 7017, 10, -4 }, { 6939, 10, -4 }, { -4109, 10, -4 }, { 1369, 10, -4 }, { 9299, 10, -4 }, { -1071, 10, -3 }, { 11801, 10, -4 }, { -9107, 10, -4 }, { -14804, 10, -4 }, { 7706, 10, -4 }, { -5596, 10, -4 }, { 1781, 10, -3 }, { -10212, 10, -4 }, { 18546, 10, -4 }, { 25462, 10, -4 }, { 11791, 10, -4 }, { -8421, 10, -4 }, { 15592, 10, -4 }, { 7858, 10, -4 }, { -464, 10, -4 }, { -1801, 10, -3 }, { 22299, 10, -4 }, { -13405, 10, -4 }, { 14887, 10, -4 }, { -864, 10, -3 }, { 21491, 10, -4 }, { 26445, 10, -4 }, { 10185, 10, -4 }, { -8847, 10, -4 }, { -11184, 10, -4 }, { -19305, 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 "0111B8CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1132363, 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 { 35697, 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 { "10366900 7 18340488984020420896", "10906281 52 18044379554789252145", "1100329 8 16678929719612142571", "11488393 25 18058470797706615590", "11578080 2 16734922586002316516", "11582403 64 16107745674230235832", "12293681 25 17842268168899780190", "12363563 72 18410577262306885415", "12553582 1 18261127291168262715", "12596599 1 18130512924971335051", "12714826 92 18048060491979641312", "12788726 201 18117860822863084933", "13140716 1 18336824178663697249", "14022347 108 17967256412061001337", "14223421 5 18411693292716433520", "14790565 3 17330270568195449233", "15635459 17 18411703226732988170", "15664445 248 18190477127806960332", "15848702 151 18272650173623499407", "16752209 62 17969503714790726251", "19591789 44 17975129847519316441", "20397935 3 18262531299040062134", "20600515 1 17822280348966460981", "20642791 13 18338503218924210233", "20691752 17 17967811639468045449", "20905425 154 18409164437542233288", "21285901 2 18263629805803733589", "21315764 371 16698923728540905067", "23184049 29 18335132051642841176", "23419403 2 17772156813712083096", "23557571 272 18334855030499996832", "23559900 14 18336255761364444816", "2748010 2 18335416872314711809", "3797600 57 14906197481367324795", "484985 159 16335859092138833774", "5895379 119 14925317786679479198", "81228 2 18334018285097958505", "9709674 26 18409726296120157467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4691, 10, -1 }, { 723, 10, -2 }, { 399, 10, -2 }, { 184, 10, -2 }, { 315, 10, -2 }, { 16, 10, -1 }, { 88, 10, -2 }, { -441, 10, -2 }, { 84, 10, -2 }, { -43, 10, -2 }, { 38, 10, -2 }, { -144, 10, -2 }, { -127, 10, -2 }, { 218, 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 { 1009487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2614, 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, 27, 11, 19, 3, 25, 26, 20, 15, 17, 9, 21, 18, 14, 8, 24, 23, 5, 7, 10, 12, 16, 22, 4, 6, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.1", "11 0.31", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "17 -0.15", "18 -0.15", "19 0.47", "2 -0.36", "20 0.18", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "27 0.15", "28 0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.62", "6 -0.62", "7 0.41", "9 0.37" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "3 4 5 7 cation", "3 5 6 19 cation", "6 10 17 18 20 21 22 rings", "6 5 6 7 8 11 19 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 24, 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 } } }