PC-Compounds ::= { { id { id cid 790575 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 9, 22, 19, 23, 13, 13, 14, 29, 6, 8, 11, 10, 12, 8, 9, 13, 25, 10, 26, 15, 27, 16, 28, 17, 18, 16, 30, 31, 20, 32, 21, 33, 20, 21, 34, 35, 36, 37, 38, 24, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 19132, 10, -4 }, { -61694, 10, -4 }, { -2766, 10, -4 }, { -6475, 10, -4 }, { 35039, 10, -4 }, { 4352, 10, -3 }, { 15857, 10, -4 }, { 21228, 10, -4 }, { 24197, 10, -4 }, { 37941, 10, -4 }, { 4062, 10, -3 }, { 57331, 10, -4 }, { 1484, 10, -4 }, { -2058, 10, -3 }, { 54365, 10, -4 }, { 62704, 10, -4 }, { -28092, 10, -4 }, { -26527, 10, -4 }, { -48144, 10, -4 }, { -41981, 10, -4 }, { -40416, 10, -4 }, { 152, 10, -2 }, { -69295, 10, -4 }, { -82648, 10, -4 }, { 14967, 10, -4 }, { 44341, 10, -4 }, { 34297, 10, -4 }, { 6404, 10, -3 }, { -188, 10, -3 }, { 58554, 10, -4 }, { 73404, 10, -4 }, { -24075, 10, -4 }, { -20604, 10, -4 }, { -47616, 10, -4 }, { -45161, 10, -4 }, { 10913, 10, -4 }, { 23888, 10, -4 }, { 7628, 10, -4 }, { -64298, 10, -4 }, { -70874, 10, -4 }, { -88796, 10, -4 }, { -88098, 10, -4 }, { -81229, 10, -4 } }, y { { 28786, 10, -4 }, { -8557, 10, -4 }, { 17095, 10, -4 }, { -3689, 10, -4 }, { -9775, 10, -4 }, { 1418, 10, -4 }, { 5125, 10, -4 }, { -775, 10, -3 }, { 16133, 10, -4 }, { 14305, 10, -4 }, { -22662, 10, -4 }, { -607, 10, -4 }, { 6827, 10, -4 }, { -4934, 10, -4 }, { -24486, 10, -4 }, { -13481, 10, -4 }, { 5203, 10, -4 }, { -16257, 10, -4 }, { -7362, 10, -4 }, { 398, 10, -3 }, { -1748, 10, -3 }, { 33978, 10, -4 }, { 3509, 10, -4 }, { 682, 10, -4 }, { -16476, 10, -4 }, { 23009, 10, -4 }, { -31416, 10, -4 }, { 7849, 10, -4 }, { -11417, 10, -4 }, { -34506, 10, -4 }, { -14909, 10, -4 }, { 14231, 10, -4 }, { -24197, 10, -4 }, { 11946, 10, -4 }, { -26339, 10, -4 }, { 43916, 10, -4 }, { 34906, 10, -4 }, { 27596, 10, -4 }, { 11262, 10, -4 }, { 7154, 10, -4 }, { 9717, 10, -4 }, { -7039, 10, -4 }, { -3105, 10, -4 } }, z { { -507, 10, -4 }, { -1001, 10, -4 }, { -9584, 10, -4 }, { 654, 10, -4 }, { -1079, 10, -4 }, { 675, 10, -4 }, { -244, 10, -3 }, { -2623, 10, -4 }, { -714, 10, -4 }, { 837, 10, -4 }, { -1241, 10, -4 }, { 2222, 10, -4 }, { -4069, 10, -4 }, { 223, 10, -4 }, { 306, 10, -4 }, { 2035, 10, -4 }, { -547, 10, -3 }, { 5516, 10, -4 }, { -594, 10, -4 }, { -5882, 10, -4 }, { 5103, 10, -4 }, { 12177, 10, -4 }, { -547, 10, -4 }, { 6003, 10, -4 }, { -436, 10, -3 }, { 217, 10, -3 }, { -2575, 10, -4 }, { 3587, 10, -4 }, { 5399, 10, -4 }, { 162, 10, -4 }, { 3241, 10, -4 }, { -9819, 10, -4 }, { 9978, 10, -4 }, { -10653, 10, -4 }, { 9238, 10, -4 }, { 10627, 10, -4 }, { 1877, 10, -3 }, { 16841, 10, -4 }, { 5395, 10, -4 }, { -10757, 10, -4 }, { 6423, 10, -4 }, { 471, 10, -4 }, { 16179, 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 "000C102F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 942782, 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 { 35558, 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 { "10411042 1 18267304223872875958", "10673678 19 17606699156529211476", "10688039 33 18260829267883469020", "11405975 8 18340490075195243699", "11456790 92 18272380759189289609", "11796584 16 17530965812945296898", "12107183 9 18198351658586567337", "12166972 35 18407762538468020085", "12236239 1 17917990607445379487", "12516196 113 18342454825080310810", "12596602 18 16558459894122060034", "12616971 3 17846493772969659333", "13167372 99 18201726124602889969", "13402501 40 18261110759654881118", "13533116 47 18413670231560268865", "13673619 4 18186802452424368797", "13685833 64 18333452027892916979", "13914758 101 18131357367497697385", "14170010 4 18410572894235045712", "14251764 18 18341897376964106421", "14341114 176 18408887355995306461", "14617045 38 17603867784531709155", "14790565 3 17471578102275371044", "14866123 147 17692533308564981738", "15183329 4 18261386724889729251", "15352361 1 18409448064318489198", "15361156 5 17968667132544898759", "15475509 84 17988648471341556416", "15927050 60 17766275754534644060", "17492 89 18120094141770871851", "17980427 26 17698988910821187884", "19141452 34 18337109064044835839", "1979834 28 17989484096558613182", "20554085 129 14908179729577190007", "20832881 197 18409167714085101331", "21065198 57 18337954622740299473", "21130935 74 18341613758862623011", "21267235 1 18411703141461337790", "21279426 13 18263075514098160125", "21315763 28 18413388757580239375", "21774942 28 17417258603148086081", "21781051 124 16733849565775163539", "221357 26 18335417950166665772", "2215653 11 18334287674073459063", "23522609 53 18193307184705751173", "23559900 14 18262514917961078225", "3004659 81 18040716948908606934", "314194 84 18341889706163416366", "335352 9 18408041819048479287", "3421961 26 18412260671039593328", "34797466 226 16515410685437017462", "4015057 19 18268981150486804991", "4073 2 18041846241143502499", "4214541 1 18408039598328633037", "46194498 28 17603867832018754556", "465052 167 18342460335666095118", "5104073 3 18270390578544185024", "59755656 215 17749384841553963139", "8863177 126 17969797447641510699", "9709674 26 18116436031929779515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 1815, 10, -2 }, { 266, 10, -2 }, { 78, 10, -2 }, { 2438, 10, -2 }, { 15, 10, -1 }, { -5, 10, -2 }, { -738, 10, -2 }, { -192, 10, -2 }, { -344, 10, -2 }, { -58, 10, -2 }, { 19, 10, -2 }, { 22, 10, -2 }, { 54, 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 { 10264, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2571, 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, 1, 7, 9, 13, 4, 14, 15, 3, 11, 8, 6, 12, 5, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.54", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.55", "7 0.09", "8 -0.15", "9 0.08" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 14 17 18 19 20 21 rings", "6 5 6 11 12 15 16 rings", "6 5 6 7 8 9 10 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 2 } } }