PC-Compound ::= { id { id cid 226634 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 15, 7, 15, 23, 4, 16, 17, 15, 26, 6, 8, 11, 9, 12, 8, 10, 18, 10, 19, 20, 13, 21, 14, 22, 14, 24, 25, 27, 28, 29, 30, 31, 32 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, 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, 30, 31, 32 }, conformers { { x { { 24954, 10, -4 }, { 12739, 10, -4 }, { 48423, 10, -4 }, { 35836, 10, -4 }, { -24303, 10, -4 }, { -27285, 10, -4 }, { -546, 10, -4 }, { -1088, 10, -3 }, { -16756, 10, -4 }, { -3479, 10, -4 }, { -3483, 10, -3 }, { -40708, 10, -4 }, { -48108, 10, -4 }, { -51042, 10, -4 }, { 2447, 10, -3 }, { 55835, 10, -4 }, { 55679, 10, -4 }, { -8501, 10, -4 }, { -1883, 10, -3 }, { 3956, 10, -4 }, { -32773, 10, -4 }, { -43235, 10, -4 }, { 14134, 10, -4 }, { -56157, 10, -4 }, { -61381, 10, -4 }, { 35181, 10, -4 }, { 57399, 10, -4 }, { 6562, 10, -3 }, { 50478, 10, -4 }, { 50207, 10, -4 }, { 65462, 10, -4 }, { 57229, 10, -4 } }, y { { 14447, 10, -4 }, { -565, 10, -3 }, { -52, 10, -4 }, { -5975, 10, -4 }, { -6621, 10, -4 }, { 7212, 10, -4 }, { -1382, 10, -4 }, { -10753, 10, -4 }, { 16506, 10, -4 }, { 12223, 10, -4 }, { -15917, 10, -4 }, { 11344, 10, -4 }, { -11635, 10, -4 }, { 1969, 10, -4 }, { 2166, 10, -4 }, { -4203, 10, -4 }, { -368, 10, -3 }, { -2138, 10, -3 }, { 27189, 10, -4 }, { 20068, 10, -4 }, { -26601, 10, -4 }, { 21926, 10, -4 }, { -15725, 10, -4 }, { -18928, 10, -4 }, { 5296, 10, -4 }, { -16106, 10, -4 }, { -1505, 10, -3 }, { 715, 10, -4 }, { -1227, 10, -4 }, { -311, 10, -4 }, { 1246, 10, -4 }, { -14501, 10, -4 } }, z { { -85, 10, -4 }, { 2, 10, -4 }, { -48, 10, -4 }, { -6, 10, -4 }, { 24, 10, -4 }, { -25, 10, -4 }, { -7, 10, -4 }, { 35, 10, -4 }, { -61, 10, -4 }, { -51, 10, -4 }, { 65, 10, -4 }, { -35, 10, -4 }, { 5, 10, -3 }, { 0, 10, 0 }, { -29, 10, -4 }, { -11938, 10, -4 }, { 12108, 10, -4 }, { 73, 10, -4 }, { -97, 10, -4 }, { -8, 10, -3 }, { 105, 10, -4 }, { -73, 10, -4 }, { 39, 10, -4 }, { 8, 10, -3 }, { -1, 10, -3 }, { 58, 10, -4 }, { -1229, 10, -3 }, { -12286, 10, -4 }, { -21027, 10, -4 }, { 20989, 10, -4 }, { 12368, 10, -4 }, { 12953, 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 "0003754A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 483827, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25447, 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 { "10912923 1 17894351068893593056", "10968037 39 18335704961440552166", "11315181 36 18272092699125600792", "11401426 45 18412823586268986935", "12107183 9 17540524722160397760", "12236239 1 17603586317907023086", "12390115 104 17985278369813761537", "13214271 11 18272086093914013127", "13288520 33 18411984667703173903", "13533116 47 17313377899711439122", "13862211 1 18409725179513296611", "1420 363 18131917052817199894", "14251731 8 18409166601841610605", "15042514 8 18268713994958271087", "15196674 1 18338799017289552005", "15536298 74 18340768255357473384", "17804303 29 18413108381039366945", "17834072 33 18186523219926832564", "17844677 252 16702308936238722232", "18186145 218 17241037816377668669", "200 152 17703789215061769211", "20374829 77 18408882953606069441", "20645477 70 17059783209250126454", "21033648 29 16844712154513328944", "21267235 1 18337399322350732539", "2297311 6 18272662229116586548", "23175994 123 17203611488350439776", "23402539 116 18412256246874878639", "23557571 272 18129954381559491828", "23559900 14 18341045315192193504", "3004659 81 18333736819222553988", "335352 9 18410292519772458461", "3545911 37 18412827962550595711", "4214541 1 18410575072005335653", "42788 4 18411138039133078566", "5104073 3 18338800121064454017", "542803 24 17095243618169335140", "559249 180 18260822657574969587", "573450 72 18187635865490701472", "59755656 215 18271813380534079638", "67856867 119 18189617318731027308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32904, 10, -2 }, { 1286, 10, -2 }, { 147, 10, -2 }, { 78, 10, -2 }, { 1313, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -243, 10, -2 }, { 2, 10, -2 }, { -133, 10, -2 }, { 0, 10, 0 }, { 98, 10, -2 }, { -7, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 698676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1848, 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, 8, 13, 18, 7, 12, 19, 17, 11, 4, 16, 20, 5, 15, 2, 14, 10, 3, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "24", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.69", "16 0.27", "17 0.27", "18 0.15", "19 0.15", "2 -0.55", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.37", "3 -0.55", "4 -0.42", "7 0.12", "8 -0.15", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 2 donor", "1 4 donor", "6 5 6 11 12 13 14 rings", "6 5 6 7 8 9 10 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 3 } }