PC-Compounds ::= { { id { id cid 65883008 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 11, 34, 35, 12, 13, 36, 15, 17, 6, 7, 11, 22, 8, 12, 23, 9, 24, 25, 10, 26, 27, 10, 28, 29, 30, 31, 32, 33, 14, 15, 16, 37, 38, 17, 18, 19, 20, 39, 21, 40, 21, 41, 42 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 12, below 23, parity any, type tetrahedral } }, 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 { { 14229, 10, -4 }, { 46399, 10, -4 }, { 2987, 10, -4 }, { -27275, 10, -4 }, { 38289, 10, -4 }, { 26805, 10, -4 }, { 51698, 10, -4 }, { 29868, 10, -4 }, { 54567, 10, -4 }, { 43216, 10, -4 }, { 35711, 10, -4 }, { 14043, 10, -4 }, { -10653, 10, -4 }, { -2072, 10, -3 }, { -14434, 10, -4 }, { -34159, 10, -4 }, { -37024, 10, -4 }, { -44584, 10, -4 }, { -50374, 10, -4 }, { -57847, 10, -4 }, { -60742, 10, -4 }, { 39177, 10, -4 }, { 25466, 10, -4 }, { 60002, 10, -4 }, { 51662, 10, -4 }, { 3002, 10, -3 }, { 21905, 10, -4 }, { 56003, 10, -4 }, { 63919, 10, -4 }, { 42613, 10, -4 }, { 45318, 10, -4 }, { 26248, 10, -4 }, { 35005, 10, -4 }, { 4691, 10, -3 }, { 44272, 10, -4 }, { 464, 10, -3 }, { -18148, 10, -4 }, { -7514, 10, -4 }, { -42429, 10, -4 }, { -52908, 10, -4 }, { -65876, 10, -4 }, { -71063, 10, -4 } }, y { { 10432, 10, -4 }, { 27062, 10, -4 }, { -447, 10, -3 }, { 11894, 10, -4 }, { 5617, 10, -4 }, { -4655, 10, -4 }, { -1051, 10, -4 }, { -16876, 10, -4 }, { -13129, 10, -4 }, { -23277, 10, -4 }, { 17255, 10, -4 }, { 1442, 10, -4 }, { -1397, 10, -4 }, { -8181, 10, -4 }, { 8472, 10, -4 }, { -4948, 10, -4 }, { 5294, 10, -4 }, { -11629, 10, -4 }, { 8501, 10, -4 }, { -8216, 10, -4 }, { 1859, 10, -4 }, { 9663, 10, -4 }, { -7991, 10, -4 }, { 6014, 10, -4 }, { -4253, 10, -4 }, { -13986, 10, -4 }, { -24355, 10, -4 }, { -9819, 10, -4 }, { -17883, 10, -4 }, { -27534, 10, -4 }, { -31568, 10, -4 }, { 22255, 10, -4 }, { 13589, 10, -4 }, { 3084, 10, -3 }, { 34933, 10, -4 }, { -11933, 10, -4 }, { -16033, 10, -4 }, { 14423, 10, -4 }, { -19534, 10, -4 }, { 16358, 10, -4 }, { -13399, 10, -4 }, { 4585, 10, -4 } }, z { { 1191, 10, -3 }, { -996, 10, -3 }, { -2416, 10, -4 }, { 11157, 10, -4 }, { -1147, 10, -4 }, { -1444, 10, -4 }, { -4623, 10, -4 }, { 728, 10, -3 }, { 424, 10, -3 }, { 3646, 10, -4 }, { -10775, 10, -4 }, { 3565, 10, -4 }, { -237, 10, -4 }, { -6957, 10, -4 }, { 8637, 10, -4 }, { -4644, 10, -4 }, { 4622, 10, -4 }, { -11287, 10, -4 }, { 6918, 10, -4 }, { -8801, 10, -4 }, { 316, 10, -4 }, { 9043, 10, -4 }, { -11829, 10, -4 }, { -3492, 10, -4 }, { -15124, 10, -4 }, { 17875, 10, -4 }, { 627, 10, -3 }, { 14599, 10, -4 }, { 1075, 10, -4 }, { -6445, 10, -4 }, { 10495, 10, -4 }, { -8483, 10, -4 }, { -21081, 10, -4 }, { -508, 10, -4 }, { -16073, 10, -4 }, { -9135, 10, -4 }, { -14043, 10, -4 }, { 14425, 10, -4 }, { -18442, 10, -4 }, { 14012, 10, -4 }, { -13952, 10, -4 }, { 2319, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03ED4B8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 509459, 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 { 40627, 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 { "10595046 47 18411419539853336277", "10912923 1 18343868814044591121", "11128504 68 18408041840143370877", "12107183 9 17621040854555353667", "12236239 1 18342457027934284003", "12616971 3 18410579465793542929", "12730499 353 17385446522682200426", "12788726 201 17846227630815211945", "12969540 114 16515676767293318675", "13167823 11 18412261714257729699", "13288520 33 17918272052678903279", "13533116 47 18409729543505901170", "13760787 5 18408604760190062223", "13862211 1 17703780445392971191", "13955234 65 18114176441641122306", "14170010 4 18187363238790269924", "14251752 14 18338229367651288261", "14528608 73 18411422855541838676", "15183329 4 18343023280939238725", "15250474 111 18271794757308308655", "17834072 33 18411419509593230383", "17844677 252 18113900425172335829", "17857418 61 18272083881478705043", "1813 80 18191313676299353494", "18335252 98 18115315617286861859", "18681886 176 18060416920313180090", "19489759 90 15985101895413579011", "200 152 18411696569691830939", "20612939 158 18333453153575106436", "20645477 70 18187644665910826386", "21033648 29 16660353796920100245", "21033650 10 17772503151506664072", "21267235 1 18131636677083273491", "220451 1 18343305859822842395", "221357 26 17894625933425336988", "22224240 67 11095872749904353870", "22646028 1 18343579629501532587", "2297311 6 16917074351678955521", "23081809 10 18272933834537882717", "23402539 116 17846490423011082661", "23522609 53 18057913362180583409", "23536379 177 18335700516465937787", "23557571 272 15769784515501658929", "23559900 14 17846203506210718009", "239999 70 14979955878813551302", "25147074 1 18272381844787568096", "29717793 49 18272655632152159238", "3004659 81 18272373053511420958", "335352 9 17917988366137244885", "338550 245 17989204824378016486", "34797466 226 16056603209271274368", "4073 2 17967820495522045298", "4214541 1 18131631154182417049", "474 4 18042691778955506028", "5104073 3 17560796680399043715", "5281201 14 17967810514291953212", "542803 24 18335421266292809943", "559249 180 18201433619865274239", "67856867 119 18342171202583230416", "7495541 125 17917988399336174448", "90127 26 17530962458559871085", "9981440 41 17476065204147296728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41136, 10, -2 }, { 1524, 10, -2 }, { 189, 10, -2 }, { 107, 10, -2 }, { 515, 10, -2 }, { 31, 10, -2 }, { 3, 10, -2 }, { -151, 10, -2 }, { 19, 10, -1 }, { -3, 10, 0 }, { 21, 10, -2 }, { 25, 10, -2 }, { 19, 10, -2 }, { -223, 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 { 882293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 8, 32, 49, 5, 35, 12, 48, 27, 10, 4, 38, 40, 30, 47, 28, 34, 45, 43, 36, 33, 16, 15, 2, 31, 39, 11, 24, 42, 20, 41, 23, 3, 50, 25, 14, 46, 13, 26, 17, 22, 9, 21, 18, 6, 7, 29, 37, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "11 0.27", "12 0.57", "13 0.12", "14 -0.15", "15 0.16", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.99", "20 -0.15", "21 -0.15", "3 -0.55", "34 0.36", "35 0.36", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "6 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 { 52, 10, -1 } }, { 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 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 16 17 18 19 20 21 rings", "6 4 13 14 15 16 17 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }