PC-Compounds ::= { { id { id cid 46942436 }, 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, 38, 39, 40, 41, 42 }, element { o, o, n, n, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 12, 15, 5, 10, 20, 15, 17, 33, 19, 7, 8, 11, 10, 12, 9, 13, 15, 16, 14, 26, 27, 14, 28, 29, 19, 30, 18, 31, 32, 21, 22, 34, 35, 36, 37, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -6907, 10, -4 }, { 24523, 10, -4 }, { -50437, 10, -4 }, { 2037, 10, -3 }, { -62589, 10, -4 }, { -19172, 10, -4 }, { -27287, 10, -4 }, { -6748, 10, -4 }, { 4176, 10, -4 }, { -41314, 10, -4 }, { -20949, 10, -4 }, { -19385, 10, -4 }, { 2185, 10, -4 }, { -10141, 10, -4 }, { 16944, 10, -4 }, { -47963, 10, -4 }, { 32821, 10, -4 }, { 43551, 10, -4 }, { -61016, 10, -4 }, { -48236, 10, -4 }, { 51933, 10, -4 }, { 45139, 10, -4 }, { 61903, 10, -4 }, { 55109, 10, -4 }, { 63491, 10, -4 }, { -30436, 10, -4 }, { -20828, 10, -4 }, { 10296, 10, -4 }, { -11388, 10, -4 }, { -44079, 10, -4 }, { 30836, 10, -4 }, { 3604, 10, -3 }, { 14033, 10, -4 }, { -69438, 10, -4 }, { -42869, 10, -4 }, { -57923, 10, -4 }, { -42696, 10, -4 }, { 50839, 10, -4 }, { 38661, 10, -4 }, { 68434, 10, -4 }, { 56344, 10, -4 }, { 71254, 10, -4 } }, y { { -7111, 10, -4 }, { 18894, 10, -4 }, { -12619, 10, -4 }, { -3178, 10, -4 }, { -1245, 10, -3 }, { 8955, 10, -4 }, { -257, 10, -3 }, { 5651, 10, -4 }, { 14301, 10, -4 }, { -4576, 10, -4 }, { 21795, 10, -4 }, { -12001, 10, -4 }, { 27015, 10, -4 }, { 30719, 10, -4 }, { 10395, 10, -4 }, { 1264, 10, -4 }, { -8582, 10, -4 }, { -8541, 10, -4 }, { -3953, 10, -4 }, { -20918, 10, -4 }, { 2525, 10, -4 }, { -19571, 10, -4 }, { 2561, 10, -4 }, { -19536, 10, -4 }, { -847, 10, -3 }, { 2497, 10, -3 }, { -2221, 10, -3 }, { 34267, 10, -4 }, { 40682, 10, -4 }, { 819, 10, -3 }, { -18798, 10, -4 }, { -2847, 10, -4 }, { -9671, 10, -4 }, { -1938, 10, -4 }, { -29903, 10, -4 }, { -23769, 10, -4 }, { -15264, 10, -4 }, { 11174, 10, -4 }, { -28244, 10, -4 }, { 11173, 10, -4 }, { -28122, 10, -4 }, { -8444, 10, -4 } }, z { { -8624, 10, -4 }, { -14856, 10, -4 }, { -2587, 10, -4 }, { -9085, 10, -4 }, { 3151, 10, -4 }, { 1468, 10, -4 }, { -239, 10, -4 }, { -3847, 10, -4 }, { -4145, 10, -4 }, { 3589, 10, -4 }, { 6909, 10, -4 }, { -6394, 10, -4 }, { 1319, 10, -4 }, { 6754, 10, -4 }, { -98, 10, -2 }, { 14094, 10, -4 }, { -14054, 10, -4 }, { -3553, 10, -4 }, { 13335, 10, -4 }, { -14205, 10, -4 }, { -2186, 10, -4 }, { 4835, 10, -4 }, { 757, 10, -3 }, { 14591, 10, -4 }, { 15958, 10, -4 }, { 11113, 10, -4 }, { -9607, 10, -4 }, { 145, 10, -3 }, { 10919, 10, -4 }, { 21416, 10, -4 }, { -17488, 10, -4 }, { -22825, 10, -4 }, { -4522, 10, -4 }, { 19797, 10, -4 }, { -11085, 10, -4 }, { -1842, 10, -3 }, { -21729, 10, -4 }, { -867, 10, -3 }, { 3882, 10, -4 }, { 8631, 10, -4 }, { 21126, 10, -4 }, { 23553, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC48E400000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518162, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 17985543348210971278", "10753850 27 17967251992117432905", "11796584 16 17095241444968871731", "12166972 35 17530967969240093934", "12422481 6 17916599630620147341", "12516196 113 18413108376744250331", "12596602 18 18187923942111688576", "12633257 1 17275095154951958450", "12760667 363 18333449833212108163", "12788726 201 18339659866253699864", "13533116 47 18261114110372794352", "13782708 43 16950856911341974643", "14178342 30 18195251005889456860", "15183329 4 11674874481536408186", "15188451 53 18040709235046934946", "15342168 16 12751232597686462392", "15927050 60 17622444265896430660", "17492 89 18193554459654104834", "17857418 61 18408605872307192495", "17980427 23 15984813883117186525", "1813 80 18114475491165215372", "19377110 9 18411704283796044424", "19784866 240 17385727971851969134", "1979834 28 17917723378722495070", "21315763 178 18410291406410837139", "21315764 119 15285352903776163579", "21637258 2 17603865615319516499", "21756936 100 12678879256811737934", "21792934 111 18343865511774442697", "22061861 79 16515405178893512367", "22122407 14 14476963427725682738", "23198884 109 11818996275024227355", "23366157 5 18050290567965574093", "23559900 14 17241049928539007677", "23845131 108 17121720721439895233", "2838139 119 11167945736123953802", "3004659 81 18336281105665564532", "3298306 158 12540698107153263464", "3411729 13 17344625070679820120", "3472631 163 10303802203578120674", "3729539 64 16298658400207203259", "3882209 13 16625426865456711383", "3886686 26 17257931495048990690", "397830 11 14189292716198404031", "4173938 77 12175329362140281866", "5104073 3 17915473890170602555", "56616090 284 14490193803839314117", "56616090 89 18335701620373227332", "59755656 520 12685380600279384917", "9689198 14 15482387664549614384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48781, 10, -2 }, { 1609, 10, -2 }, { 259, 10, -2 }, { 14, 10, -1 }, { 497, 10, -2 }, { 151, 10, -2 }, { 1, 10, -1 }, { -1061, 10, -2 }, { 679, 10, -2 }, { -58, 10, -2 }, { 5, 10, -2 }, { 52, 10, -2 }, { -31, 10, -2 }, { -18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1083715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2625, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 43, 25, 36, 32, 15, 19, 16, 38, 28, 29, 12, 18, 10, 37, 9, 30, 34, 33, 11, 13, 1, 40, 17, 27, 21, 31, 42, 41, 22, 24, 8, 39, 2, 20, 14, 23, 26, 5, 4, 6, 35, 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 { "35", "1 -0.28", "10 -0.15", "11 -0.15", "12 -0.01", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 0.44", "18 -0.14", "19 0.14", "2 -0.57", "20 0.26", "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 0.15", "3 0.31", "30 0.15", "33 0.37", "34 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "5 -0.71", "8 0.14", "9 0.09" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "5 1 6 7 8 12 rings", "5 3 5 10 16 19 rings", "6 18 21 22 23 24 25 rings", "6 6 8 9 11 13 14 rings" } } }, count { heavy-atom 25, 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 } } }