PC-Compounds ::= { { id { id cid 5309360 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17 }, aid2 { 5, 7, 14, 17, 13, 12, 13, 28, 11, 7, 8, 9, 18, 10, 19, 20, 21, 22, 23, 24, 11, 25, 13, 14, 26, 27, 15, 16, 29, 17, 30, 31 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -27281, 10, -4 }, { 41133, 10, -4 }, { 6374, 10, -4 }, { 11936, 10, -4 }, { -13928, 10, -4 }, { -4547, 10, -3 }, { -30987, 10, -4 }, { -48204, 10, -4 }, { -55185, 10, -4 }, { -21184, 10, -4 }, { -10507, 10, -4 }, { 25752, 10, -4 }, { 2835, 10, -4 }, { 34313, 10, -4 }, { 36601, 10, -4 }, { 45678, 10, -4 }, { 48124, 10, -4 }, { -47231, 10, -4 }, { -46839, 10, -4 }, { -58465, 10, -4 }, { -41405, 10, -4 }, { -5337, 10, -3 }, { -6555, 10, -3 }, { -54133, 10, -4 }, { -21421, 10, -4 }, { 26719, 10, -4 }, { 28673, 10, -4 }, { 8679, 10, -4 }, { 32389, 10, -4 }, { 49909, 10, -4 }, { 54256, 10, -4 } }, y { { 4844, 10, -4 }, { -3885, 10, -4 }, { -15661, 10, -4 }, { -789, 10, -3 }, { 1402, 10, -4 }, { 3375, 10, -4 }, { 451, 10, -4 }, { 1842, 10, -3 }, { -3591, 10, -4 }, { -5716, 10, -4 }, { -4895, 10, -4 }, { -12125, 10, -4 }, { -9889, 10, -4 }, { -1017, 10, -4 }, { 11601, 10, -4 }, { 17195, 10, -4 }, { 7381, 10, -4 }, { -712, 10, -4 }, { 23159, 10, -4 }, { 20365, 10, -4 }, { 23333, 10, -4 }, { -14394, 10, -4 }, { -1974, 10, -4 }, { 165, 10, -4 }, { -10184, 10, -4 }, { -21127, 10, -4 }, { -14574, 10, -4 }, { -2998, 10, -4 }, { 16349, 10, -4 }, { 27136, 10, -4 }, { 6861, 10, -4 } }, z { { 9873, 10, -4 }, { -7527, 10, -4 }, { -11894, 10, -4 }, { 9233, 10, -4 }, { 11587, 10, -4 }, { -5779, 10, -4 }, { -2175, 10, -4 }, { -6405, 10, -4 }, { 3775, 10, -4 }, { -8792, 10, -4 }, { 311, 10, -4 }, { 8993, 10, -4 }, { -1336, 10, -4 }, { 3719, 10, -4 }, { 8117, 10, -4 }, { -1189, 10, -4 }, { -10511, 10, -4 }, { -15822, 10, -4 }, { 3379, 10, -4 }, { -97, 10, -2 }, { -13453, 10, -4 }, { 3998, 10, -4 }, { 631, 10, -4 }, { 14015, 10, -4 }, { -18619, 10, -4 }, { 2836, 10, -4 }, { 19253, 10, -4 }, { 17526, 10, -4 }, { 1686, 10, -3 }, { -1114, 10, -4 }, { -19388, 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 "005103B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 122143, 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 { 35522, 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 { "10498660 4 18201997754965834424", "10670039 82 18130797711405091840", "11128504 68 17203607111784084888", "117890 112 17603863373863715277", "11796584 16 10519987062908182709", "11858739 19 9367355829170348649", "12251169 10 14345794972250366486", "12596602 18 14996286911651398285", "12633257 1 15574991831859216972", "12916748 109 17847063298222514024", "13533116 47 16153978046069577784", "13675066 3 11025793197683393299", "13955234 65 18114739331212372362", "1420 369 9079119972756632396", "14251732 16 18260269685674400819", "14252887 29 13767922382439213280", "14341114 328 15430319169997553812", "14528608 73 18412539925059068237", "15342168 16 17822014263258089526", "15885798 251 7997976781807532742", "17834072 33 18409164424441001443", "17857418 61 10881698922436765937", "17959699 21 18337950091402537913", "1813 80 9943532946392496298", "18186145 218 17346592002075190970", "193927 3 9871475369455257340", "19784866 240 10807946985085043352", "200 152 11384113050939327423", "20369508 70 13830128374089156630", "20374829 77 12391515278194542101", "204376 136 18040997349463245763", "20871999 31 17488169577359637039", "212847 35 18334290964345292784", "21652331 79 18335135388568887333", "22079108 93 17967532415022562347", "22224240 67 9511168622496547694", "22854114 59 17095239224417927658", "231179 274 18408321081963791444", "23253445 4 13334737972597064062", "23366157 5 17699019387792816023", "23402539 116 14345788371176023215", "23402655 69 18060138760681898288", "23559900 14 18196081141089524243", "26918003 58 8935002568303331645", "3060560 45 17846498132551329622", "32948 21 14764635196129913147", "34797466 226 18343027709208659645", "351380 3 9511468827224697304", "42 15 7997972383665686167", "4325135 7 18334294310146103823", "474 4 18114184172218342196", "4990 188 14189571935974489687", "5104073 3 17385721336365192785", "5374978 207 13912320183663446326", "542803 24 18413389822046385099", "573450 72 10737279130726418719", "59682541 52 17846235345357425004", "633830 44 18334287652430018726", "960060 61 14620794933527583104", "9841814 1 12468649296049038534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32228, 10, -2 }, { 1245, 10, -2 }, { 149, 10, -2 }, { 111, 10, -2 }, { 3, 10, 0 }, { 43, 10, -2 }, { 3, 10, -2 }, { 564, 10, -2 }, { 101, 10, -2 }, { -43, 10, -2 }, { 11, 10, -2 }, { -32, 10, -2 }, { -9, 10, -2 }, { 9, 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 { 679135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1843, 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, 28, 136, 52, 71, 117, 38, 94, 128, 106, 32, 70, 134, 31, 116, 98, 114, 88, 132, 48, 127, 19, 21, 135, 57, 36, 55, 133, 46, 62, 87, 124, 101, 64, 105, 51, 58, 113, 107, 123, 13, 47, 66, 69, 120, 90, 59, 119, 131, 112, 39, 61, 67, 65, 81, 50, 22, 100, 108, 89, 110, 83, 121, 103, 118, 43, 54, 129, 44, 109, 102, 60, 40, 24, 27, 45, 78, 35, 77, 122, 41, 49, 104, 86, 95, 111, 26, 76, 115, 125, 126, 56, 16, 99, 92, 63, 14, 34, 53, 37, 25, 15, 96, 33, 30, 93, 68, 82, 6, 11, 8, 130, 42, 5, 9, 91, 12, 97, 29, 18, 23, 74, 79, 17, 73, 10, 7, 75, 20, 84, 80, 2, 85, 4, 72, 3 } } } } }, 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 -0.02", "10 -0.15", "11 0.2", "12 0.48", "13 0.72", "14 -0.04", "15 -0.15", "16 -0.15", "17 -0.01", "2 -0.28", "25 0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.73", "5 -0.41", "6 0.18", "7 -0.04" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "3 6 8 9 hydrophobe", "5 1 5 7 10 11 rings", "5 2 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }