PC-Compounds ::= { { id { id cid 20485791 }, 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 }, element { cl, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 13, 18, 35, 18, 5, 6, 19, 20, 7, 21, 22, 8, 23, 24, 8, 25, 26, 9, 10, 27, 13, 14, 12, 15, 16, 17, 18, 28, 15, 16, 29, 30, 31, 32, 33, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 17, bottom 18, below 28, parity any, 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, 32, 33, 34, 35 }, conformers { { x { { 6934, 10, -4 }, { -51751, 10, -4 }, { -30755, 10, -4 }, { 52656, 10, -4 }, { 43157, 10, -4 }, { 4666, 10, -3 }, { 29341, 10, -4 }, { 31917, 10, -4 }, { 22386, 10, -4 }, { 7878, 10, -4 }, { -19539, 10, -4 }, { -34196, 10, -4 }, { 97, 10, -4 }, { 1952, 10, -4 }, { -13611, 10, -4 }, { -11758, 10, -4 }, { -42946, 10, -4 }, { -38422, 10, -4 }, { 52769, 10, -4 }, { 62915, 10, -4 }, { 45092, 10, -4 }, { 44203, 10, -4 }, { 4929, 10, -3 }, { 50162, 10, -4 }, { 22243, 10, -4 }, { 25713, 10, -4 }, { 25183, 10, -4 }, { -36818, 10, -4 }, { 786, 10, -3 }, { -19653, 10, -4 }, { -16213, 10, -4 }, { -42105, 10, -4 }, { -53523, 10, -4 }, { -39978, 10, -4 }, { -54259, 10, -4 } }, y { { 11012, 10, -4 }, { -1385, 10, -3 }, { -18769, 10, -4 }, { -84, 10, -2 }, { -18644, 10, -4 }, { 5007, 10, -4 }, { -12638, 10, -4 }, { 2145, 10, -4 }, { 11485, 10, -4 }, { 8975, 10, -4 }, { 415, 10, -3 }, { 1563, 10, -4 }, { 8577, 10, -4 }, { 696, 10, -3 }, { 6163, 10, -4 }, { 4549, 10, -4 }, { 13074, 10, -4 }, { -1136, 10, -3 }, { -9352, 10, -4 }, { -9608, 10, -4 }, { -197, 10, -2 }, { -2851, 10, -3 }, { 12885, 10, -4 }, { 7829, 10, -4 }, { -16193, 10, -4 }, { -15338, 10, -4 }, { 21985, 10, -4 }, { 75, 10, -4 }, { 7239, 10, -4 }, { 5869, 10, -4 }, { 3002, 10, -4 }, { 14058, 10, -4 }, { 11449, 10, -4 }, { 22612, 10, -4 }, { -22127, 10, -4 } }, z { { -24474, 10, -4 }, { -576, 10, -4 }, { -7544, 10, -4 }, { -2892, 10, -4 }, { 3164, 10, -4 }, { 1185, 10, -4 }, { 842, 10, -4 }, { 1557, 10, -4 }, { 2411, 10, -4 }, { 2793, 10, -4 }, { 4582, 10, -4 }, { 5547, 10, -4 }, { -8777, 10, -4 }, { 15258, 10, -4 }, { -7882, 10, -4 }, { 16152, 10, -4 }, { 182, 10, -4 }, { -1528, 10, -4 }, { -13822, 10, -4 }, { 715, 10, -4 }, { 13912, 10, -4 }, { -1447, 10, -4 }, { -5933, 10, -4 }, { 11177, 10, -4 }, { 8365, 10, -4 }, { -9141, 10, -4 }, { 288, 10, -3 }, { 16114, 10, -4 }, { 24383, 10, -4 }, { -16922, 10, -4 }, { 25942, 10, -4 }, { -10699, 10, -4 }, { 2519, 10, -4 }, { 4681, 10, -4 }, { -5205, 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 "0138969F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 400027, 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 { 30506, 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 { "10465860 250 17632858624837675073", "106641 1 15195275490853288939", "11132069 177 14908177547132390260", "11769659 78 18341610434056171699", "11796584 16 18272653437376735775", "12236239 1 17775006778496394952", "124424 183 17632853123190426825", "12596602 18 17418373614679440778", "12633257 1 16844738676190036699", "12670546 177 15864359102633174467", "13140716 1 15194708168770606585", "13149001 5 15937269926331520920", "13167823 11 18413107268568841450", "13288520 33 18412546518013079043", "13583140 156 17917134065932775808", "13675066 3 17060616677201591032", "14178000 29 18113339729923634148", "14178342 30 15912229536893436905", "14911166 2 16008746939654294889", "15375462 189 17704061902883545466", "15848700 24 17458344143661771188", "15848702 151 18114180851897379669", "16945 1 16081079411805161529", "17357779 13 17167577194015917020", "17834072 33 18412829114087296576", "17959699 21 12468650443063574518", "1813 80 17676206866335914436", "18186145 218 15792017813188918133", "19141452 34 18334858286221831093", "19784866 240 18336271218962130271", "19862831 5 14634873041786374864", "200 152 18412545405505799360", "20261772 1 15985099726075039644", "20374829 77 17968373459876508370", "20645477 70 18336265665690742426", "20871999 31 16298385725829354700", "21069387 34 18114471153248011867", "21637258 2 18341319054864095698", "22182313 1 15431746413014923785", "22485316 2 18411417293685589360", "22620623 9 17604419678969921756", "22713019 99 17603866723384181875", "23227448 37 12758021029594488714", "23402539 116 17167858634828048196", "23557571 272 17168424862216212556", "23559900 14 18201147827998097312", "26918003 58 17988921137402762280", "2748010 2 15576423451569496537", "2871803 45 17748825185924678626", "3286 77 18411134732351379488", "33382 64 18411986896617601803", "4072396 5 16487256530450662761", "4214541 1 18341612594709889545", "465052 167 17417815092467795751", "4921388 177 17241054300626084603", "5104073 3 18131913762524079474", "559249 180 18340765945086912003", "58807428 26 14764628603534553212", "633830 44 17095244726334545189", "76465 3 18115016412579625762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36056, 10, -2 }, { 1035, 10, -2 }, { 166, 10, -2 }, { 141, 10, -2 }, { 161, 10, -2 }, { 51, 10, -2 }, { 28, 10, -2 }, { 474, 10, -2 }, { 52, 10, -2 }, { -1, 10, -1 }, { 5, 10, -1 }, { -24, 10, -2 }, { -5, 10, -1 }, { -42, 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 { 750715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2068, 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, 31, 7, 2, 28, 27, 14, 24, 34, 12, 25, 9, 26, 18, 33, 10, 30, 16, 21, 22, 29, 11, 5, 19, 20, 32, 17, 4, 3, 13, 23, 6, 8, 35, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 0.03", "11 -0.14", "12 0.2", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "18 0.66", "2 -0.65", "27 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.5", "6 0.14", "7 0.14", "8 -0.28", "9 -0.18" } }, { 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 { 38, 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 { "6", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "5 4 5 6 7 8 rings", "6 10 11 13 14 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }