PC-Compounds ::= { { id { id cid 12005480 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 11, 3, 8, 25, 6, 7, 19, 6, 7, 10, 9, 11, 13, 15, 14, 21, 17, 22, 14, 13, 16, 20, 23, 24, 18, 26, 18, 27, 19, 28, 29, 33, 30, 31, 32 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 6, rtop 9, rbottom 5, parity opposite, type planar } }, 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 }, conformers { { x { { -4245, 10, -3 }, { 13464, 10, -4 }, { 3015, 10, -4 }, { -45114, 10, -4 }, { -2128, 10, -3 }, { -8219, 10, -4 }, { -32807, 10, -4 }, { 2632, 10, -3 }, { -8051, 10, -4 }, { -225, 10, -2 }, { -32317, 10, -4 }, { 4993, 10, -3 }, { 37156, 10, -4 }, { -19161, 10, -4 }, { 28384, 10, -4 }, { 51931, 10, -4 }, { -35016, 10, -4 }, { 41159, 10, -4 }, { -45895, 10, -4 }, { 6145, 10, -3 }, { 983, 10, -4 }, { -13857, 10, -4 }, { 35613, 10, -4 }, { -1882, 10, -3 }, { 13142, 10, -4 }, { 20234, 10, -4 }, { 61837, 10, -4 }, { -36208, 10, -4 }, { 42721, 10, -4 }, { 58285, 10, -4 }, { 65882, 10, -4 }, { 69177, 10, -4 }, { -55847, 10, -4 } }, y { { 23236, 10, -4 }, { 3936, 10, -4 }, { -4486, 10, -4 }, { -3341, 10, -4 }, { -5195, 10, -4 }, { 1544, 10, -4 }, { 211, 10, -3 }, { -29, 10, -3 }, { 16308, 10, -4 }, { -19041, 10, -4 }, { 16737, 10, -4 }, { 43, 10, -2 }, { 8506, 10, -4 }, { 23296, 10, -4 }, { -13332, 10, -4 }, { -8722, 10, -4 }, { -24976, 10, -4 }, { -17537, 10, -4 }, { -16775, 10, -4 }, { 13723, 10, -4 }, { 22267, 10, -4 }, { -25322, 10, -4 }, { 18663, 10, -4 }, { 34074, 10, -4 }, { 11905, 10, -4 }, { -20475, 10, -4 }, { -12126, 10, -4 }, { -35715, 10, -4 }, { -27676, 10, -4 }, { 24022, 10, -4 }, { 13258, 10, -4 }, { 11286, 10, -4 }, { -20944, 10, -4 } }, z { { -4639, 10, -4 }, { 5995, 10, -4 }, { 5209, 10, -4 }, { -2395, 10, -4 }, { 1499, 10, -4 }, { 2859, 10, -4 }, { -102, 10, -3 }, { 2268, 10, -4 }, { 1409, 10, -4 }, { 2685, 10, -4 }, { -2401, 10, -4 }, { -571, 10, -4 }, { 3131, 10, -4 }, { -1015, 10, -4 }, { -2334, 10, -4 }, { -5154, 10, -4 }, { 1327, 10, -4 }, { -6035, 10, -4 }, { -1181, 10, -4 }, { 363, 10, -4 }, { 1813, 10, -4 }, { 4651, 10, -4 }, { 6712, 10, -4 }, { -2189, 10, -4 }, { 12275, 10, -4 }, { -3155, 10, -4 }, { -8051, 10, -4 }, { 2208, 10, -4 }, { -96, 10, -2 }, { -1608, 10, -4 }, { 1036, 10, -3 }, { -7008, 10, -4 }, { -2315, 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 "00B7306800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747367, 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 { 35556, 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 { "10014705 185 18260548887769717749", "10411042 1 18048598420092640195", "10498660 4 18261670376929705252", "10595046 47 18334576875954550878", "10616163 171 18411700967401206095", "10680689 15 18334584528995448459", "10835480 77 18342731914869662240", "11405975 8 18339643322371803410", "12107183 9 17758671153516173930", "12236239 1 17530677714769968346", "13167823 11 18335980896326669538", "14508225 48 18264756827008504309", "14790565 3 17764031264154663473", "15196674 1 18411419488540491006", "15352361 1 18411701023235183230", "15961568 22 18041281088653041652", "17492 89 18410857620982963278", "17844677 252 18411426111448802104", "200 152 17775284963005618634", "20300324 65 18408886239166549097", "20645477 56 18335983086580551433", "20645477 70 17846504691024750774", "20871999 31 18408600362106634379", "21065201 7 18336259076952278906", "21236236 1 18341613703280683857", "21267235 1 18336270149726367715", "21315763 129 18409164433579783128", "221490 88 18340771532891871344", "22393880 68 18338521833570875686", "2297311 6 18411707616258058383", "23402539 116 18260543450804941870", "23557571 272 18413394245562195076", "23559900 14 18340477967250374337", "2871803 45 18410009944677750570", "3004659 81 18336266739696544242", "3268164 11 17603861195782306087", "34797466 226 18059868306802565020", "3545911 37 18411421691943265776", "4073 2 18187370947950890834", "4214541 1 18410856534065242568", "4325135 7 18336267933401702980", "5104073 3 18341612586314933122", "5283173 99 18409445852036090728", "559249 180 18263358093034920586", "67856867 119 18115873082409070044", "77779 3 18411702063081473030", "9709674 26 18270404888716312566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 1293, 10, -2 }, { 252, 10, -2 }, { 69, 10, -2 }, { 1211, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { -58, 10, -2 }, { -152, 10, -2 }, { -249, 10, -2 }, { -2, 10, -1 }, { 13, 10, -2 }, { -3, 10, -2 }, { 83, 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 { 85895, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2094, 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 "2010.05.05" }, value ivec { 2, 3, 7, 5, 1, 4, 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 { "30", "1 -0.57", "10 -0.15", "11 0.47", "12 -0.14", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.46", "20 0.14", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.49", "33 0.15", "4 -0.62", "5 0.09", "6 0.35", "7 0.4", "8 0.1", "9 -0.14" } }, { 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 { 2, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 4 5 7 10 17 19 rings", "6 5 6 7 9 11 14 rings", "6 8 12 13 15 16 18 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }