PC-Compounds ::= { { id { id cid 11380248 }, 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 }, element { cl, o, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 9, 13, 29, 19, 5, 7, 20, 6, 11, 9, 12, 8, 10, 15, 16, 10, 21, 14, 22, 13, 23, 14, 24, 17, 25, 18, 26, 19, 27, 19, 28 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { 18752, 10, -4 }, { 57502, 10, -4 }, { -60389, 10, -4 }, { 2149, 10, -4 }, { 16146, 10, -4 }, { 21846, 10, -4 }, { -6595, 10, -4 }, { -19953, 10, -4 }, { 12587, 10, -4 }, { -722, 10, -4 }, { 24417, 10, -4 }, { 35818, 10, -4 }, { 43951, 10, -4 }, { 38273, 10, -4 }, { -25902, 10, -4 }, { -28574, 10, -4 }, { -392, 10, -2 }, { -41909, 10, -4 }, { -48195, 10, -4 }, { -1352, 10, -4 }, { -6693, 10, -4 }, { 20101, 10, -4 }, { 40564, 10, -4 }, { 44587, 10, -4 }, { -19924, 10, -4 }, { -25091, 10, -4 }, { -43748, 10, -4 }, { -48445, 10, -4 }, { 59732, 10, -4 } }, y { { -32803, 10, -4 }, { 3685, 10, -4 }, { 4422, 10, -4 }, { 9359, 10, -4 }, { 7865, 10, -4 }, { -5098, 10, -4 }, { -1329, 10, -4 }, { 1, 10, -2 }, { -16666, 10, -4 }, { -14698, 10, -4 }, { 1918, 10, -3 }, { -631, 10, -3 }, { 5052, 10, -4 }, { 17761, 10, -4 }, { 13372, 10, -4 }, { -11616, 10, -4 }, { 14971, 10, -4 }, { -10366, 10, -4 }, { 3119, 10, -4 }, { 18826, 10, -4 }, { -23697, 10, -4 }, { 2916, 10, -3 }, { -16089, 10, -4 }, { 26603, 10, -4 }, { 22396, 10, -4 }, { -21831, 10, -4 }, { 24809, 10, -4 }, { -19014, 10, -4 }, { -5782, 10, -4 } }, z { { -2, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4, 10, -4 }, { 7, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -4 }, { 2, 10, -4 }, { 8, 10, -4 }, { 16, 10, -4 }, { 0, 10, 0 }, { 6, 10, -4 }, { 1, 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 "00ADA61800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 68236, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35544, 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 { "10411042 1 17762338016126731202", "10608611 8 18336543824768077717", "10616163 171 18339924913207661879", "10693767 8 17987521416579102214", "10967382 1 18410856538423552358", "11471102 20 18411418393149685790", "11578080 2 16879898643625691334", "12107183 9 17621041958815466977", "12236239 1 17775003475270625893", "12403259 415 18336536188100428396", "12592029 89 18409730651544264250", "12644460 14 18334577893355658274", "12730499 353 18409176510389496747", "12788726 201 17202771384916933297", "13009979 54 17414438277569008282", "13140716 1 18337945818104900218", "13836976 161 18335143107062474668", "138480 1 17906170646529945578", "14341114 176 18409737235612843739", "14790565 3 18337115665404541844", "15196674 1 18338517546480889797", "15375358 24 18261114080012442419", "15442244 35 18051976922359369171", "15536298 74 18342177726190114574", "18681886 176 18340200899358223008", "19784866 9 18412260619056581986", "200 152 18131349722192217993", "20645477 56 18187081724900514317", "20645477 70 18200878370213325607", "21054139 6 18271513312464609527", "21267235 1 18411427214806783407", "21421861 104 17825101511240774522", "21524375 3 18341896333144804158", "21709351 56 18409441518313654973", "221490 88 18337400356879097515", "22854114 59 18408323293603001505", "23402539 116 18272364316999262925", "23402655 69 18343582949315930765", "23559900 14 18410853269710671801", "3004659 81 18334019368305020550", "335352 9 18410856577790298006", "33824 294 18408886209312969426", "34934 24 18411978053438051559", "350125 39 18409730685619328028", "351380 180 18410009961519697808", "3545911 37 18409449185252205925", "4072396 5 18336816525337612522", "4214541 1 18410575089385690881", "42630746 31 18341895169155977982", "474 4 18261115200640112881", "4990 188 18060146444256974500", "5104073 3 18262806142898348721", "542803 24 17385725811298965501", "543358 83 18269278967181126323", "58051976 378 18341895177708800983", "59755656 215 18408887308623903526", "6138700 20 18338803308842991854", "633830 44 18342454884998739980", "7364860 26 18340206276330424590", "77779 3 18411139138739710341", "8272917 22 18412547574206171646", "9709674 26 18409173199228421019", "9999458 23 18260830419213622998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37616, 10, -2 }, { 1104, 10, -2 }, { 238, 10, -2 }, { 6, 10, -1 }, { 533, 10, -2 }, { 143, 10, -2 }, { 0, 10, 0 }, { -342, 10, -2 }, { 0, 10, 0 }, { -154, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 824118, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2031, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.14", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "4 -0.6", "5 0.1", "6 0.03", "7 0.1", "9 0.11" } }, { 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 { 2, 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 { "7", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 4 5 6 7 9 10 rings", "6 5 6 11 12 13 14 rings", "6 8 15 16 17 18 19 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 11 } } }