PC-Compound ::= { id { id cid 65267994 }, 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 { s, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 4, 9, 6, 9, 26, 9, 10, 10, 6, 7, 8, 17, 18, 19, 22, 23, 24, 20, 21, 25, 11, 12, 13, 14, 27, 15, 28, 16, 29, 16, 30, 31 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 30, 31 }, conformers { { x { { -7762, 10, -4 }, { -25665, 10, -4 }, { -1991, 10, -4 }, { 8592, 10, -4 }, { -45439, 10, -4 }, { -30129, 10, -4 }, { -51893, 10, -4 }, { -51354, 10, -4 }, { -12325, 10, -4 }, { 9432, 10, -4 }, { 22293, 10, -4 }, { 3367, 10, -3 }, { 23378, 10, -4 }, { 46134, 10, -4 }, { 35841, 10, -4 }, { 47218, 10, -4 }, { -47928, 10, -4 }, { -26327, 10, -4 }, { -25966, 10, -4 }, { -49752, 10, -4 }, { -62152, 10, -4 }, { -5065, 10, -3 }, { -62649, 10, -4 }, { -47585, 10, -4 }, { -46863, 10, -4 }, { -32711, 10, -4 }, { 3319, 10, -3 }, { 14706, 10, -4 }, { 54993, 10, -4 }, { 36692, 10, -4 }, { 56922, 10, -4 } }, y { { -24027, 10, -4 }, { -3889, 10, -4 }, { 494, 10, -4 }, { -20483, 10, -4 }, { 10838, 10, -4 }, { 9748, 10, -4 }, { 2724, 10, -4 }, { 6903, 10, -4 }, { -7596, 10, -4 }, { -7264, 10, -4 }, { -814, 10, -4 }, { -8233, 10, -4 }, { 12844, 10, -4 }, { -1995, 10, -4 }, { 19084, 10, -4 }, { 11664, 10, -4 }, { 21396, 10, -4 }, { 13723, 10, -4 }, { 15973, 10, -4 }, { -3692, 10, -4 }, { 8736, 10, -4 }, { -8057, 10, -4 }, { 4752, 10, -4 }, { 5415, 10, -4 }, { 12804, 10, -4 }, { -11151, 10, -4 }, { -18876, 10, -4 }, { 18879, 10, -4 }, { -7764, 10, -4 }, { 29716, 10, -4 }, { 16523, 10, -4 } }, z { { 2494, 10, -4 }, { -11, 10, -4 }, { -238, 10, -4 }, { 2286, 10, -4 }, { -1466, 10, -4 }, { -1616, 10, -4 }, { -12712, 10, -4 }, { 12082, 10, -4 }, { 564, 10, -4 }, { 786, 10, -4 }, { 202, 10, -4 }, { -2974, 10, -4 }, { 2814, 10, -4 }, { -3537, 10, -4 }, { 225, 10, -3 }, { -924, 10, -4 }, { -3174, 10, -4 }, { -11106, 10, -4 }, { 6401, 10, -4 }, { 14327, 10, -4 }, { 12235, 10, -4 }, { -11294, 10, -4 }, { -13185, 10, -4 }, { -22414, 10, -4 }, { 2014, 10, -3 }, { 874, 10, -4 }, { -5145, 10, -4 }, { 5376, 10, -4 }, { -6026, 10, -4 }, { 4297, 10, -4 }, { -1364, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E3E91A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 285839, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 30676, 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 { "100836 57 18334582360327335012", "10608611 8 18196090165221299760", "11471102 20 18413107247579152180", "11543360 7 16558743555136397501", "11796584 16 13758354445076171581", "122479 349 18334579091741152202", "12500047 106 18339078310776148274", "12596602 18 14996289132006890300", "12644460 14 18187363164800231202", "12730499 353 18409738339477850955", "13081056 2 18409167692721307197", "13583140 156 16443334408470666865", "14123255 52 18408318882697955771", "1420 369 9223234061109785933", "14252887 29 10737280221563819544", "14528608 73 18412535510233647221", "15196674 1 18410856594004802688", "17834072 32 18337113496197884068", "17834072 33 18131626803306589397", "17834072 8 18343028779003558988", "18186145 218 18411695482764327260", "193927 3 11311777323330182381", "20300324 65 17489869332648143849", "20374829 77 11095884848125560885", "204376 136 18408042914122630171", "20645477 56 18261392277670409468", "20645477 70 17988648454541027350", "20871999 31 17203037586705193351", "21033648 29 18187350031038536253", "212847 35 18334013887362384636", "21524375 3 18409728447957002623", "21652331 79 18407758118967661021", "231179 274 18040992916924626973", "23402539 116 18202559587932158325", "23402655 69 18202565111687355852", "23559900 14 18272371993055314898", "25 1 18411979148243125394", "293599 30 18408889555303216684", "314173 85 9007061274917215207", "335352 9 18410293597756580174", "351380 180 18342454837506510716", "3545911 37 18409171021241567329", "4047638 21 18410858759195821066", "42 15 10809343325986545181", "449060 50 18334298647851783743", "465052 167 8214135278854847993", "474 4 18409166636212041333", "495365 180 17560791178598275296", "4990 188 17846500318030293815", "5104073 3 18335698403526710290", "633830 44 18343018878576680919", "76465 3 11023566661548098260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 31818, 10, -2 }, { 116, 10, -1 }, { 198, 10, -2 }, { 84, 10, -2 }, { 698, 10, -2 }, { 77, 10, -2 }, { -2, 10, -2 }, { -6, 10, 0 }, { -96, 10, -2 }, { -69, 10, -2 }, { 23, 10, -2 }, { 96, 10, -2 }, { -9, 10, -2 }, { 14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 651458, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 1864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 15, 11, 2, 14, 5, 12, 7, 8, 9, 13, 6, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 0.18", "10 0.46", "11 0.05", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.85", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.51", "6 0.37", "9 0.46" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 2 donor", "3 2 3 9 cation", "3 3 4 10 cation", "3 5 7 8 hydrophobe", "5 1 3 4 9 10 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 3 } }