PC-Compounds ::= { { id { id cid 4443990 }, 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, 43 }, element { o, o, o, o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 16, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 15, 17, 18, 21, 19, 22, 14, 15, 36, 7, 15, 17, 9, 10, 14, 25, 11, 26, 27, 12, 28, 29, 13, 30, 31, 13, 32, 33, 34, 35, 17, 20, 23, 19, 20, 24, 37, 22, 38, 39, 40, 41, 24, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -37999, 10, -4 }, { -735, 10, -4 }, { 57271, 10, -4 }, { 60729, 10, -4 }, { -23895, 10, -4 }, { -8232, 10, -4 }, { 5583, 10, -4 }, { -47508, 10, -4 }, { -59199, 10, -4 }, { -51594, 10, -4 }, { -71469, 10, -4 }, { -63884, 10, -4 }, { -75512, 10, -4 }, { -36005, 10, -4 }, { -11213, 10, -4 }, { 22774, 10, -4 }, { 9524, 10, -4 }, { 46733, 10, -4 }, { 48412, 10, -4 }, { 33907, 10, -4 }, { 69607, 10, -4 }, { 70969, 10, -4 }, { 24459, 10, -4 }, { 37278, 10, -4 }, { -44452, 10, -4 }, { -62004, 10, -4 }, { -56236, 10, -4 }, { -43305, 10, -4 }, { -53701, 10, -4 }, { -7983, 10, -3 }, { -6933, 10, -3 }, { -61313, 10, -4 }, { -66928, 10, -4 }, { -83912, 10, -4 }, { -79014, 10, -4 }, { -23856, 10, -4 }, { 32739, 10, -4 }, { 69896, 10, -4 }, { 77738, 10, -4 }, { 70257, 10, -4 }, { 8063, 10, -3 }, { 16015, 10, -4 }, { 38501, 10, -4 } }, y { { 18831, 10, -4 }, { -2481, 10, -4 }, { 12048, 10, -4 }, { -16219, 10, -4 }, { 21, 10, -3 }, { 18253, 10, -4 }, { 18565, 10, -4 }, { -2465, 10, -4 }, { 4952, 10, -4 }, { -8722, 10, -4 }, { -4013, 10, -4 }, { -17653, 10, -4 }, { -10201, 10, -4 }, { 6936, 10, -4 }, { 5894, 10, -4 }, { 667, 10, -4 }, { 6252, 10, -4 }, { 3445, 10, -4 }, { -10235, 10, -4 }, { 8878, 10, -4 }, { 6273, 10, -4 }, { -7855, 10, -4 }, { -12947, 10, -4 }, { -18413, 10, -4 }, { -10486, 10, -4 }, { 13738, 10, -4 }, { 8717, 10, -4 }, { -14609, 10, -4 }, { -836, 10, -4 }, { 1798, 10, -4 }, { -1199, 10, -3 }, { -26409, 10, -4 }, { -21392, 10, -4 }, { -17073, 10, -4 }, { -231, 10, -3 }, { -9788, 10, -4 }, { 19523, 10, -4 }, { 65, 10, -2 }, { 12557, 10, -4 }, { -813, 10, -3 }, { -12099, 10, -4 }, { -19628, 10, -4 }, { -29041, 10, -4 } }, z { { -1662, 10, -4 }, { 1466, 10, -4 }, { -243, 10, -3 }, { 2054, 10, -4 }, { 1537, 10, -4 }, { -2322, 10, -4 }, { -2728, 10, -4 }, { 2629, 10, -4 }, { 9148, 10, -4 }, { -10726, 10, -4 }, { 10582, 10, -4 }, { -9246, 10, -4 }, { -2765, 10, -4 }, { 562, 10, -4 }, { 121, 10, -4 }, { 259, 10, -4 }, { -463, 10, -4 }, { -774, 10, -4 }, { 151, 10, -3 }, { -155, 10, -3 }, { 1934, 10, -4 }, { -3399, 10, -4 }, { 281, 10, -3 }, { 3453, 10, -4 }, { 9488, 10, -4 }, { 3191, 10, -4 }, { 19016, 10, -4 }, { -14843, 10, -4 }, { -1807, 10, -3 }, { 14635, 10, -4 }, { 17804, 10, -4 }, { -3158, 10, -4 }, { -19086, 10, -4 }, { -1251, 10, -4 }, { -9533, 10, -4 }, { 3385, 10, -4 }, { -3463, 10, -4 }, { 12898, 10, -4 }, { -183, 10, -3 }, { -14344, 10, -4 }, { -496, 10, -4 }, { 4309, 10, -4 }, { 5357, 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 "0043CF5600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512428, 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 { 40639, 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 14117513250920072626", "10299344 5 18272934929464587723", "10595046 47 18410293580012182328", "106641 1 17775280591135099762", "10670039 82 11386358258437636911", "11315181 36 18060139856441787105", "11524674 6 15985103037774627895", "11578080 2 16915076651533177314", "11724838 91 18408039624657469524", "12091667 2 18187085049257877289", "12166972 35 18413109480551553744", "12236239 1 18202003226453307121", "12516196 113 18342175570132453824", "12596602 18 17561362893978808211", "12616971 3 15410885293049295913", "13073987 5 18335983064894569089", "13288520 33 18412824699377666677", "13533116 47 18408601427723131114", "13685833 64 18335140894932757921", "13862211 1 18409728456435946575", "13885169 127 18335419033469479037", "13968360 50 14779258700906071728", "14123256 10 18186519912316776226", "14170010 4 18260267477861062348", "14178184 131 18056762255422436391", "14251764 18 18273216413036338871", "14251764 46 17603586335450863224", "14849402 71 17917147333250752024", "15142383 8 12679464175433376034", "15183329 4 18261107478600463211", "15348495 7 14548442683258442975", "15419008 47 16515396391685799109", "15690457 1 18202559610182760215", "15706992 2 17060327571265306682", "15716309 27 18343865515678584067", "17492 89 18120932798865692114", "17780758 139 17846781802646647161", "17857418 61 18412544327896399175", "18335252 114 9151176419779849315", "19611394 137 11383248887114983381", "20028762 73 18272086097634948494", "21049683 271 18409452522506027436", "21130935 74 18271241596212725410", "21150785 3 15357699695315768155", "21267235 1 18409735049237048244", "21315763 28 18409729535095119672", "21774942 28 12613019561868756407", "22224240 67 17847058895949938478", "23035841 295 18202566185445088327", "23516275 137 17773339896656404879", "23522609 53 18196965281751378617", "23559900 14 18189333644788817009", "3004659 81 18040432200354199617", "3009799 131 14490189418656521701", "335352 9 18333737919256499158", "34797466 226 17418098741457912188", "351380 3 18413103966335180663", "397830 11 15122646163812282855", "4073 2 18041003993745920010", "4325135 7 18408885148239503382", "465052 167 18273497883459652206", "5104073 3 18339356345241644432", "5385378 56 10951780667940550540", "559249 180 18343581842401343495", "59682541 35 18411129269638120392", "5969126 39 18040991826599611605", "6691757 9 16988570118137725151", "999808 66 18113628919553554979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45549, 10, -2 }, { 2291, 10, -2 }, { 173, 10, -2 }, { 8, 10, -1 }, { 813, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { 744, 10, -2 }, { 44, 10, -2 }, { -25, 10, -2 }, { -16, 10, -2 }, { 1, 10, 0 }, { 12, 10, -2 }, { -96, 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 { 990837, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2457, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 24, 20, 5, 9, 22, 23, 19, 6, 17, 8, 15, 21, 14, 13, 3, 18, 1, 16, 10, 4, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "14 0.57", "15 0.54", "16 0.05", "17 0.43", "18 0.08", "19 0.08", "2 -0.28", "20 -0.15", "21 0.28", "22 0.28", "23 -0.15", "24 -0.15", "3 -0.36", "36 0.37", "37 0.15", "4 -0.36", "42 0.15", "43 0.15", "5 -0.49", "6 -0.34", "7 -0.34", "8 0.06" } }, { 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 { 6, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "5 2 6 7 15 17 rings", "6 16 18 19 20 23 24 rings", "6 3 4 18 19 21 22 rings", "6 8 9 10 11 12 13 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 3 } } }