PC-Compounds ::= { { id { id cid 60001391 }, 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 }, element { s, f, f, f, o, o, 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, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 18, 19, 19, 20, 21, 21, 22, 23, 23 }, aid2 { 14, 16, 20, 22, 24, 17, 18, 16, 18, 33, 17, 34, 35, 10, 11, 25, 26, 12, 27, 28, 13, 29, 30, 14, 15, 14, 31, 32, 16, 17, 19, 20, 21, 23, 22, 36, 24, 24, 37 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { -1827, 10, -3 }, { 18946, 10, -4 }, { 58205, 10, -4 }, { 64397, 10, -4 }, { -19105, 10, -4 }, { 9451, 10, -4 }, { 1226, 10, -4 }, { -18648, 10, -4 }, { -6026, 10, -3 }, { -48668, 10, -4 }, { -58919, 10, -4 }, { -35441, 10, -4 }, { -45988, 10, -4 }, { -34412, 10, -4 }, { -22576, 10, -4 }, { -12373, 10, -4 }, { -2011, 10, -3 }, { 113, 10, -2 }, { 25349, 10, -4 }, { 28507, 10, -4 }, { 35383, 10, -4 }, { 48575, 10, -4 }, { 41698, 10, -4 }, { 51733, 10, -4 }, { -60453, 10, -4 }, { -69774, 10, -4 }, { -48765, 10, -4 }, { -50148, 10, -4 }, { -67549, 10, -4 }, { -59005, 10, -4 }, { -44229, 10, -4 }, { -47166, 10, -4 }, { 4293, 10, -4 }, { -19337, 10, -4 }, { -1684, 10, -3 }, { 33125, 10, -4 }, { 44156, 10, -4 } }, y { { -17442, 10, -4 }, { 15952, 10, -4 }, { -16823, 10, -4 }, { 8359, 10, -4 }, { 29653, 10, -4 }, { -21866, 10, -4 }, { 62, 10, -4 }, { 26348, 10, -4 }, { -508, 10, -4 }, { 833, 10, -3 }, { -14926, 10, -4 }, { 1475, 10, -4 }, { -2157, 10, -3 }, { -12172, 10, -4 }, { 7629, 10, -4 }, { -1505, 10, -4 }, { 21693, 10, -4 }, { -9817, 10, -4 }, { -4986, 10, -4 }, { 7859, 10, -4 }, { -13322, 10, -4 }, { -8816, 10, -4 }, { 12365, 10, -4 }, { 4028, 10, -4 }, { -604, 10, -4 }, { 3783, 10, -4 }, { 17783, 10, -4 }, { 10729, 10, -4 }, { -20864, 10, -4 }, { -14846, 10, -4 }, { -30799, 10, -4 }, { -24309, 10, -4 }, { 9667, 10, -4 }, { 2016, 10, -3 }, { 36152, 10, -4 }, { -23341, 10, -4 }, { 22363, 10, -4 } }, z { { 2413, 10, -4 }, { 10455, 10, -4 }, { -8943, 10, -4 }, { -245, 10, -4 }, { 632, 10, -3 }, { 3119, 10, -4 }, { 417, 10, -4 }, { -16367, 10, -4 }, { 2617, 10, -4 }, { -2248, 10, -4 }, { -2498, 10, -4 }, { -725, 10, -4 }, { 2489, 10, -4 }, { 1197, 10, -4 }, { -1275, 10, -4 }, { 294, 10, -4 }, { -327, 10, -3 }, { 1776, 10, -4 }, { 1252, 10, -4 }, { 5686, 10, -4 }, { -3689, 10, -4 }, { -4193, 10, -4 }, { 5179, 10, -4 }, { 24, 10, -3 }, { 13591, 10, -4 }, { -718, 10, -4 }, { 3295, 10, -4 }, { -12851, 10, -4 }, { 721, 10, -4 }, { -13474, 10, -4 }, { -3154, 10, -4 }, { 13046, 10, -4 }, { -914, 10, -4 }, { -24384, 10, -4 }, { -18247, 10, -4 }, { -7241, 10, -4 }, { 863, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03938C6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5755, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35578, 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 18339631365710580264", "10366900 7 18187086148004725043", "10670039 82 18115039528320135340", "11488393 25 17487636142427431022", "11524674 6 16487256582080241063", "11578080 2 17025138632698161679", "12107183 9 17615119984671875530", "12166972 35 17676210186266565068", "12236239 1 17167858660260215875", "12403259 415 18342728633308614632", "12516196 113 18341048610133326587", "12596602 18 16298673888302240592", "12616971 3 14476951282121917906", "12788726 201 18187639168526469057", "12916748 109 18408604756201102082", "13402501 40 18413107281495915338", "13533116 47 11455628560202247124", "14341114 176 18411141320503930020", "14347332 77 18336259033770867330", "15131766 46 15265341907882448712", "15196674 1 18411981373030786643", "15927050 60 17404585966236885837", "15961568 22 18114184198426639788", "17349148 13 17240205425814135359", "17844677 252 18343310257616068104", "1813 80 17530958129338448901", "18608769 82 18341046427968044072", "200 152 17704071798171924827", "20645477 70 17846504686877554534", "21236236 1 18343304730615702425", "21267235 1 18336834177837964507", "21315764 268 18334569140834800836", "221357 26 18343865507030601304", "22393880 68 18264204717183103494", "2297311 6 18411426102610720487", "23402539 116 18408600383761143895", "23557571 272 18410858746194874933", "23559900 14 18411694422213594201", "283562 15 18334856083267644347", "2871803 45 18408037411831628747", "3004659 81 18408606934045394370", "335352 9 18409163338811132639", "350125 39 18411419522747488960", "3545911 37 18410292514474995538", "4073 2 18260553367521192002", "4214541 1 18411137991967624548", "46194498 28 18343589538597727060", "497634 4 18202008694115746489", "5104073 3 18341890758023904314", "542803 24 16225766315609300279", "5486654 2 18335140929350947155", "59755656 215 18410294687929420742", "9996256 80 18413671296654045042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45424, 10, -2 }, { 145, 10, -1 }, { 253, 10, -2 }, { 82, 10, -2 }, { 645, 10, -2 }, { 98, 10, -2 }, { -11, 10, -2 }, { -312, 10, -2 }, { -95, 10, -2 }, { -143, 10, -2 }, { -18, 10, -2 }, { 1, 10, -1 }, { 27, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 980093, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2513, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 21, 25, 24, 8, 13, 17, 3, 20, 6, 23, 18, 9, 10, 15, 22, 27, 4, 19, 7, 11, 2, 26, 12, 5, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 0.18", "12 -0.18", "13 0.18", "14 -0.14", "15 -0.09", "16 0.1", "17 0.72", "18 0.54", "19 0.09", "2 -0.19", "20 0.19", "21 -0.15", "22 0.19", "23 -0.15", "24 0.19", "3 -0.19", "33 0.37", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "4 -0.19", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.8" } }, { 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 { 48, 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 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 12 14 15 16 rings", "6 19 20 21 22 23 24 rings", "6 9 10 11 12 13 14 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 7 } } }