PC-Compound ::= { id { id cid 731345 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 7, 13, 15, 19, 21, 23, 16, 6, 8, 9, 24, 7, 10, 11, 25, 26, 27, 28, 29, 30, 14, 31, 17, 32, 15, 16, 18, 16, 19, 17, 33, 20, 34, 22, 35, 36, 21, 37, 22, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -15918, 10, -4 }, { 11474, 10, -4 }, { 58475, 10, -4 }, { 6741, 10, -4 }, { -39373, 10, -4 }, { -36726, 10, -4 }, { -2514, 10, -3 }, { -52071, 10, -4 }, { -40183, 10, -4 }, { -46027, 10, -4 }, { -22783, 10, -4 }, { 21467, 10, -4 }, { -3222, 10, -4 }, { -43708, 10, -4 }, { 22411, 10, -4 }, { 8213, 10, -4 }, { -32084, 10, -4 }, { 32939, 10, -4 }, { -808, 10, -4 }, { 34849, 10, -4 }, { 4632, 10, -3 }, { 45365, 10, -4 }, { 69789, 10, -4 }, { -31142, 10, -4 }, { -61123, 10, -4 }, { -53206, 10, -4 }, { -51549, 10, -4 }, { -31148, 10, -4 }, { -41157, 10, -4 }, { -48779, 10, -4 }, { -55151, 10, -4 }, { -13837, 10, -4 }, { -50951, 10, -4 }, { -3029, 10, -3 }, { 32391, 10, -4 }, { -8448, 10, -4 }, { 35622, 10, -4 }, { 53887, 10, -4 }, { 69164, 10, -4 }, { 71327, 10, -4 }, { 78601, 10, -4 } }, y { { 1223, 10, -4 }, { -13088, 10, -4 }, { -6324, 10, -4 }, { 14501, 10, -4 }, { -14424, 10, -4 }, { -1507, 10, -4 }, { 5775, 10, -4 }, { -13897, 10, -4 }, { -26326, 10, -4 }, { 328, 10, -3 }, { 17807, 10, -4 }, { 3062, 10, -4 }, { -1164, 10, -4 }, { 1533, 10, -3 }, { -6477, 10, -4 }, { 6248, 10, -4 }, { 22592, 10, -4 }, { 947, 10, -3 }, { -10029, 10, -4 }, { -9648, 10, -4 }, { -3261, 10, -4 }, { 6274, 10, -4 }, { 582, 10, -4 }, { -16726, 10, -4 }, { -12571, 10, -4 }, { -23182, 10, -4 }, { -561, 10, -3 }, { -26971, 10, -4 }, { -35736, 10, -4 }, { -25534, 10, -4 }, { -2197, 10, -4 }, { 23649, 10, -4 }, { 19062, 10, -4 }, { 31986, 10, -4 }, { 16914, 10, -4 }, { -15979, 10, -4 }, { -17067, 10, -4 }, { 11589, 10, -4 }, { 11355, 10, -4 }, { -1711, 10, -4 }, { -3083, 10, -4 } }, z { { -10792, 10, -4 }, { 8958, 10, -4 }, { 9986, 10, -4 }, { -20772, 10, -4 }, { -6214, 10, -4 }, { 788, 10, -4 }, { -1774, 10, -4 }, { -14907, 10, -4 }, { 3523, 10, -4 }, { 10015, 10, -4 }, { 4822, 10, -4 }, { -6234, 10, -4 }, { -6087, 10, -4 }, { 16645, 10, -4 }, { 3922, 10, -4 }, { -11864, 10, -4 }, { 14051, 10, -4 }, { -10972, 10, -4 }, { 3615, 10, -4 }, { 9388, 10, -4 }, { 4671, 10, -4 }, { -5481, 10, -4 }, { 4714, 10, -4 }, { -13087, 10, -4 }, { -8885, 10, -4 }, { -20607, 10, -4 }, { -22056, 10, -4 }, { 9682, 10, -4 }, { -2, 10, -1 }, { 10264, 10, -4 }, { 12205, 10, -4 }, { 2843, 10, -4 }, { 23826, 10, -4 }, { 19197, 10, -4 }, { -18865, 10, -4 }, { 843, 10, -3 }, { 17295, 10, -4 }, { -958, 10, -3 }, { 6587, 10, -4 }, { -5886, 10, -4 }, { 10081, 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 "000B28D100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820873, 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 { 4063, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18059565910850257731", "10912923 1 18408610283544651636", "11315181 36 18408884070176318523", "11578080 2 18263622096507073877", "12107183 9 17764027960991776338", "12166972 35 18114740568378613909", "12236239 1 18408039628155936407", "12596602 18 18341328968218243072", "12616971 3 18040445385930380085", "13544653 18 16732984185066051886", "13583140 156 17203320087725426078", "13631057 29 18337949108082185939", "13760787 5 17385731309057389332", "13862211 1 17603577531126881970", "14251764 18 18260263063188102424", "14341114 328 18340497706914746360", "14844126 61 18342178921072484971", "14849402 71 18338518672802493664", "15209294 21 18339648845293687385", "15788980 27 16153427255036792823", "17349148 13 17894635871916044162", "17844677 252 17561364015107489192", "17862501 102 18335421287372053101", "17980427 23 18412832403742303357", "1813 80 17459203897282658318", "18222031 100 17604138299031006724", "18927931 339 18131073761885203871", "19489759 90 18059856164328404883", "200 152 18187077378177164127", "20028762 73 18261670467377901818", "20645477 56 16128369380971670404", "20775438 99 16180142424646052063", "21033648 29 16056869204879609634", "21267235 1 17458625563663724082", "23402539 116 18342735226067186941", "23522609 53 17970937525952828612", "23557571 272 17418108615239377709", "23559900 14 18117268362511359717", "23569943 247 17973436612767067114", "25147074 1 18041853933972826294", "314194 84 17313101939235372274", "3633792 109 18191576472784683543", "5104073 3 18335990873145146136", "602551 16 17632014255452331599", "7495541 125 17632010957238746688", "9849439 229 17269212561860214953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 1368, 10, -2 }, { 195, 10, -2 }, { 147, 10, -2 }, { 1279, 10, -2 }, { 6, 10, -2 }, { -35, 10, -2 }, { -162, 10, -2 }, { 321, 10, -2 }, { -358, 10, -2 }, { 49, 10, -2 }, { -17, 10, -2 }, { 26, 10, -2 }, { -193, 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 { 980186, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2447, 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 { 2, 4, 24, 3, 23, 12, 18, 10, 16, 5, 22, 13, 21, 17, 28, 9, 15, 6, 8, 7, 14, 11, 27, 1, 25, 19, 26, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.09", "13 0.09", "14 -0.15", "15 0.08", "16 0.47", "17 -0.15", "18 -0.15", "19 -0.07", "2 -0.16", "20 -0.15", "21 0.08", "22 -0.15", "23 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 0.14", "6 -0.14", "7 0.08" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 5 8 9 hydrophobe", "6 12 15 18 20 21 22 rings", "6 2 12 13 15 16 19 rings", "6 6 7 10 11 14 17 rings" } } }, count { heavy-atom 23, 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 1 } }