PC-Compounds ::= { { id { id cid 5280961 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 12, 11, 28, 9, 15, 29, 20, 30, 8, 9, 11, 9, 10, 12, 13, 16, 17, 14, 21, 15, 22, 15, 23, 18, 24, 19, 25, 20, 26, 20, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 12051, 10, -4 }, { 2377, 10, -3 }, { -855, 10, -4 }, { 57528, 10, -4 }, { -62316, 10, -4 }, { 17278, 10, -4 }, { -6569, 10, -4 }, { 2111, 10, -3 }, { 2923, 10, -4 }, { -21156, 10, -4 }, { 26957, 10, -4 }, { -1296, 10, -4 }, { 34639, 10, -4 }, { 40482, 10, -4 }, { 44317, 10, -4 }, { -28266, 10, -4 }, { -27928, 10, -4 }, { -42089, 10, -4 }, { -41749, 10, -4 }, { -48831, 10, -4 }, { -7215, 10, -4 }, { 37649, 10, -4 }, { 48016, 10, -4 }, { -23152, 10, -4 }, { -22551, 10, -4 }, { -47488, 10, -4 }, { -46946, 10, -4 }, { 14152, 10, -4 }, { 62809, 10, -4 }, { -65567, 10, -4 } }, y { { 20344, 10, -4 }, { -2668, 10, -3 }, { -1836, 10, -3 }, { 6696, 10, -4 }, { -2771, 10, -4 }, { -3357, 10, -4 }, { 4751, 10, -4 }, { 1005, 10, -3 }, { -672, 10, -3 }, { 2792, 10, -4 }, { -13435, 10, -4 }, { 17087, 10, -4 }, { 13457, 10, -4 }, { -10002, 10, -4 }, { 3413, 10, -4 }, { 2009, 10, -4 }, { 1698, 10, -4 }, { 143, 10, -4 }, { -169, 10, -4 }, { -945, 10, -4 }, { 26158, 10, -4 }, { 23903, 10, -4 }, { -17845, 10, -4 }, { 2826, 10, -4 }, { 2272, 10, -4 }, { -45, 10, -3 }, { -1015, 10, -4 }, { -27879, 10, -4 }, { -1471, 10, -4 }, { -3074, 10, -4 } }, z { { -191, 10, -4 }, { -9, 10, -4 }, { -685, 10, -4 }, { 402, 10, -4 }, { 415, 10, -4 }, { -11, 10, -3 }, { -269, 10, -4 }, { -63, 10, -4 }, { -338, 10, -4 }, { -89, 10, -4 }, { 17, 10, -4 }, { -19, 10, -3 }, { 107, 10, -4 }, { 194, 10, -4 }, { 237, 10, -4 }, { -12082, 10, -4 }, { 12074, 10, -4 }, { -11914, 10, -4 }, { 12242, 10, -4 }, { 249, 10, -4 }, { -91, 10, -4 }, { 139, 10, -4 }, { 296, 10, -4 }, { -21644, 10, -4 }, { 21508, 10, -4 }, { -21326, 10, -4 }, { 21747, 10, -4 }, { 91, 10, -4 }, { 473, 10, -4 }, { -8746, 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 "005094C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622288, 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 { 40625, 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 { "10 15 17968651735852241568", "11471102 20 18410011039915055268", "11796584 16 16298104272158585042", "12011746 2 18408891737046259404", "12107183 9 17481158795205446827", "12236239 1 17775568632984956433", "12596602 18 17346595322179823779", "13140716 1 18194963165723870696", "13836976 161 18334862748893370556", "13862211 1 18410853231726210242", "14386348 63 17894634751351534131", "15196674 1 18338798901320010860", "15375358 24 18040718064813932202", "15375462 189 18131630071354825257", "15788980 27 15936413342343465497", "15961568 22 15936980763574484908", "16945 1 18410855465014102696", "1813 80 18271540705560145676", "19489759 90 16153423943970350949", "200 152 18343862212954338993", "20279233 1 17821452352412486003", "20645477 70 18335980874408649870", "21033648 29 18114445830026487037", "21065198 48 17988931015991034643", "21267235 1 18339929225607664382", "21641784 216 18042422273963395132", "22224240 67 18342450487532548904", "23402539 116 17775565342486457572", "23536379 177 15841559565638082980", "23557571 272 17095518474807470397", "23559900 14 16950281750432500898", "26918003 58 18260551134301111081", "2748010 2 18121775029009032932", "2871803 45 18334013852823096778", "335352 9 18411139165358697628", "33824 294 18408039594149944154", "34797466 226 16226060980367338734", "34934 24 18409725188361700594", "3545911 37 18410293635509107947", "4072396 5 18262223474792275538", "42630746 31 18413672409272107838", "4340502 62 16949999236168377650", "474 4 17772457134984702568", "5104073 3 18265892467099301696", "542803 24 17418095416598888849", "602551 16 16226338113105518851", "7495541 125 17095532836967104597", "77492 1 17703790323495757877" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 1131, 10, -2 }, { 169, 10, -2 }, { 91, 10, -2 }, { 474, 10, -2 }, { 43, 10, -2 }, { 1, 10, -2 }, { 27, 10, -2 }, { 19, 10, -2 }, { -188, 10, -2 }, { -2, 10, -2 }, { 11, 10, -1 }, { -3, 10, -2 }, { 3, 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 { 856838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2014, 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 { 1, 2 } } } } }, 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 -0.16", "10 0.03", "11 0.08", "12 -0.07", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "4 -0.53", "5 -0.53", "6 0.09", "7 -0.01", "8 0.08", "9 0.47" } }, { 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 { 1, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 1 6 7 8 9 12 rings", "6 10 16 17 18 19 20 rings", "6 6 8 11 13 14 15 rings" } } }, count { heavy-atom 20, 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 24 } } }