PC-Compounds ::= { { id { id cid 60219111 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 16, 6, 7, 13, 6, 9, 8, 16, 26, 10, 11, 30, 8, 9, 15, 24, 25, 17, 14, 16, 12, 18, 14, 19, 27, 28, 29, 31, 20, 32, 21, 33, 22, 34, 23, 35, 21, 36, 37, 23, 38, 39 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 5467, 10, -4 }, { -28437, 10, -4 }, { -2961, 10, -3 }, { 327, 10, -4 }, { 30627, 10, -4 }, { -23568, 10, -4 }, { -38274, 10, -4 }, { -12599, 10, -4 }, { -38817, 10, -4 }, { 21455, 10, -4 }, { 41733, 10, -4 }, { 39477, 10, -4 }, { -24037, 10, -4 }, { 26646, 10, -4 }, { -46495, 10, -4 }, { 8856, 10, -4 }, { -4805, 10, -3 }, { 53481, 10, -4 }, { 49419, 10, -4 }, { -55624, 10, -4 }, { -56404, 10, -4 }, { 63202, 10, -4 }, { 61224, 10, -4 }, { -14376, 10, -4 }, { -12285, 10, -4 }, { 3252, 10, -4 }, { -30829, 10, -4 }, { -14009, 10, -4 }, { -23994, 10, -4 }, { 29449, 10, -4 }, { 21945, 10, -4 }, { -45947, 10, -4 }, { -48732, 10, -4 }, { 55029, 10, -4 }, { 48008, 10, -4 }, { -62233, 10, -4 }, { -63601, 10, -4 }, { 72446, 10, -4 }, { 68929, 10, -4 } }, y { { 23108, 10, -4 }, { -3709, 10, -4 }, { 1378, 10, -3 }, { 9413, 10, -4 }, { 10261, 10, -4 }, { 8665, 10, -4 }, { -6784, 10, -4 }, { 15204, 10, -4 }, { 4288, 10, -4 }, { 7093, 10, -4 }, { 221, 10, -3 }, { -6353, 10, -4 }, { -12088, 10, -4 }, { -3156, 10, -4 }, { -17959, 10, -4 }, { 13673, 10, -4 }, { 439, 10, -3 }, { 1855, 10, -4 }, { -15739, 10, -4 }, { -17689, 10, -4 }, { -6723, 10, -4 }, { -7534, 10, -4 }, { -16206, 10, -4 }, { 14348, 10, -4 }, { 25883, 10, -4 }, { 1755, 10, -4 }, { -20534, 10, -4 }, { -15761, 10, -4 }, { -6191, 10, -4 }, { 17463, 10, -4 }, { -8008, 10, -4 }, { -26518, 10, -4 }, { 12861, 10, -4 }, { 8601, 10, -4 }, { -22559, 10, -4 }, { -26182, 10, -4 }, { -6806, 10, -4 }, { -807, 10, -3 }, { -23424, 10, -4 } }, z { { 4713, 10, -4 }, { -11435, 10, -4 }, { 223, 10, -3 }, { -13279, 10, -4 }, { 8229, 10, -4 }, { -8261, 10, -4 }, { -2391, 10, -4 }, { -16156, 10, -4 }, { 6031, 10, -4 }, { -143, 10, -3 }, { 7054, 10, -4 }, { -3745, 10, -4 }, { -22363, 10, -4 }, { -9, 10, -1 }, { -9, 10, -2 }, { -287, 10, -3 }, { 16623, 10, -4 }, { 14649, 10, -4 }, { -7148, 10, -4 }, { 9694, 10, -4 }, { 18313, 10, -4 }, { 11084, 10, -4 }, { 358, 10, -4 }, { -26919, 10, -4 }, { -13725, 10, -4 }, { -19255, 10, -4 }, { -23652, 10, -4 }, { -20053, 10, -4 }, { -3156, 10, -3 }, { 15224, 10, -4 }, { -17446, 10, -4 }, { -7525, 10, -4 }, { 23373, 10, -4 }, { 23003, 10, -4 }, { -15485, 10, -4 }, { 11248, 10, -4 }, { 26459, 10, -4 }, { 16779, 10, -4 }, { -2223, 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 "0396DEE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 401354, 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 { 4587, 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 { "10 15 16559033817679532019", "10319926 262 17560257876645888087", "10498660 4 9295290547046047926", "10554248 39 9151175377210273872", "10692045 39 15266517126930327854", "10928967 22 18187353346531716746", "11089746 13 9223228534193472076", "11370993 144 17131834235681418398", "11545043 162 18334287647950447936", "11552529 35 16771801472538490166", "11796584 16 17679287586759359138", "11809386 21 17241035514122399193", "12596602 18 17203610397455477442", "12633257 1 17560803272735687381", "13103583 49 17918278657658116137", "13690498 29 12685673195211002401", "13914758 101 18342173363721666773", "14123256 34 17967259697299603834", "14251757 5 14852186072828703033", "14251764 30 18040437689422851650", "14341114 176 17418095408346661872", "14528608 73 10809343360246095826", "14849402 71 17773023371384820592", "14950920 106 17775282802631956763", "15183329 4 12251895980654326584", "15188451 53 18271242833152574975", "15238133 3 14045733838489202042", "15348495 7 17989203776146935434", "15537594 2 18411135810288243038", "16110190 28 17917430951431096180", "16994733 274 13757203347630522858", "17780758 139 18272933808578324649", "1813 80 18114187440440814628", "193927 3 17967817153942237773", "19958102 18 15285358388754992722", "20281389 69 12895068522598728582", "20775438 99 14854160907428706586", "21054139 6 16081365225136178386", "21150785 3 16370734725536485446", "21307412 95 15719677684298689731", "21401589 2 13758082909102118103", "21403212 168 18272376318213976385", "21637258 2 17675924313269482583", "221357 26 13695588853784888542", "22393880 68 11891337581537440129", "23522609 53 17679900095750507932", "23559900 14 13623820482939521527", "270888 7 12103578459058229907", "2748736 6 12607407671705588923", "2767999 5 12391513061711979139", "2838139 119 10087645870688160386", "312425 54 18272940401242601259", "312425 83 11964482528477692611", "351380 3 17675928702736738707", "3737641 26 18268712701946196654", "4107672 100 14345785047282819111", "4259306 186 16443061712106357617", "474113 269 18270395118636652031", "5104073 3 16987980779124405090", "543368 44 10231762163435748947", "57724786 102 13686032993848361156", "5924683 9 16844995927360937503", "59682541 52 11891595949700816824", "7970288 3 17822292404966236403", "999808 66 18259991461276283538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44754, 10, -2 }, { 1651, 10, -2 }, { 187, 10, -2 }, { 171, 10, -2 }, { 794, 10, -2 }, { 9, 10, -2 }, { -21, 10, -2 }, { -1004, 10, -2 }, { 708, 10, -2 }, { -62, 10, -2 }, { -15, 10, -2 }, { -122, 10, -2 }, { -13, 10, -2 }, { 64, 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 { 998178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2406, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 58, 71, 92, 85, 61, 39, 15, 17, 41, 67, 84, 56, 63, 13, 32, 78, 76, 53, 22, 74, 9, 69, 51, 28, 79, 75, 14, 35, 37, 81, 42, 60, 91, 16, 70, 66, 77, 59, 80, 30, 64, 72, 62, 49, 52, 27, 8, 45, 20, 50, 18, 11, 31, 88, 57, 43, 24, 34, 47, 87, 23, 36, 44, 89, 86, 12, 73, 26, 19, 46, 7, 38, 29, 48, 5, 55, 25, 40, 90, 2, 54, 10, 68, 4, 33, 83, 21, 82, 3, 65, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.24", "11 -0.15", "13 0.26", "14 -0.15", "15 -0.15", "16 0.71", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.37", "3 -0.57", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "5 0.03", "6 0.01", "7 -0.15", "8 0.48", "9 0.23" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 6 cation", "5 2 3 6 7 9 rings", "5 5 10 11 12 14 rings", "6 11 12 18 19 22 23 rings", "6 7 9 15 17 20 21 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 11 } } }