PC-Compounds ::= { { id { id cid 51361283 }, 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 }, element { br, s, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 14, 17, 19, 12, 21, 6, 9, 11, 8, 9, 7, 8, 10, 22, 23, 12, 13, 16, 17, 14, 24, 18, 15, 25, 15, 26, 19, 27, 28, 20, 29, 30, 21, 31, 32 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, double, single, single, single, double, 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 }, conformers { { x { { -53345, 10, -4 }, { 28426, 10, -4 }, { 27155, 10, -4 }, { -15746, 10, -4 }, { -6017, 10, -4 }, { -2354, 10, -4 }, { 3543, 10, -4 }, { 3378, 10, -4 }, { -17479, 10, -4 }, { 10567, 10, -4 }, { -26165, 10, -4 }, { 17703, 10, -4 }, { -30756, 10, -4 }, { -3869, 10, -3 }, { -40911, 10, -4 }, { 4353, 10, -4 }, { 2367, 10, -3 }, { 23419, 10, -4 }, { 1294, 10, -3 }, { 37274, 10, -4 }, { 39036, 10, -4 }, { -3877, 10, -4 }, { 10684, 10, -4 }, { -23877, 10, -4 }, { -32547, 10, -4 }, { -51015, 10, -4 }, { -5892, 10, -4 }, { 30719, 10, -4 }, { 18357, 10, -4 }, { 10857, 10, -4 }, { 45008, 10, -4 }, { 47647, 10, -4 } }, y { { -13707, 10, -4 }, { -35498, 10, -4 }, { 8375, 10, -4 }, { 2696, 10, -4 }, { 20904, 10, -4 }, { 1614, 10, -4 }, { -9783, 10, -4 }, { 12897, 10, -4 }, { 14626, 10, -4 }, { -19977, 10, -4 }, { -598, 10, -3 }, { 16173, 10, -4 }, { 17916, 10, -4 }, { -2843, 10, -4 }, { 9592, 10, -4 }, { -26584, 10, -4 }, { -23896, 10, -4 }, { 27469, 10, -4 }, { -35304, 10, -4 }, { 26551, 10, -4 }, { 1476, 10, -3 }, { -15144, 10, -4 }, { -5944, 10, -4 }, { -15084, 10, -4 }, { 27126, 10, -4 }, { 12133, 10, -4 }, { -25116, 10, -4 }, { -2055, 10, -3 }, { 35441, 10, -4 }, { -41572, 10, -4 }, { 336, 10, -2 }, { 9752, 10, -4 } }, z { { -5853, 10, -4 }, { 6041, 10, -4 }, { -6484, 10, -4 }, { -2743, 10, -4 }, { 5857, 10, -4 }, { -5501, 10, -4 }, { -12812, 10, -4 }, { -128, 10, -4 }, { 4202, 10, -4 }, { -3968, 10, -4 }, { -5915, 10, -4 }, { -609, 10, -4 }, { 8183, 10, -4 }, { -2141, 10, -4 }, { 5166, 10, -4 }, { 7019, 10, -4 }, { -5621, 10, -4 }, { 4772, 10, -4 }, { 13343, 10, -4 }, { 2026, 10, -4 }, { -4836, 10, -4 }, { -18831, 10, -4 }, { -20221, 10, -4 }, { -11308, 10, -4 }, { 1362, 10, -3 }, { 8216, 10, -4 }, { 10192, 10, -4 }, { -13105, 10, -4 }, { 10038, 10, -4 }, { 21899, 10, -4 }, { 4713, 10, -4 }, { -9014, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB60300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 271998, 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 { 35638, 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 { "10090160 65 18265327494590654501", "1100329 8 18051417266788347273", "11578080 2 17751073613719629861", "12553582 1 17834398921372778783", "12592029 89 18411701018961432248", "12644460 14 18268727034061711497", "12788726 201 17473253761952815562", "13004483 165 17036405181780971851", "13083527 12 18264752303600683123", "13140716 1 17765158654667488369", "13533116 47 18409729539648731731", "13540713 5 18201438031092047385", "138480 1 18194120712078167314", "14787075 74 17984985049179442197", "14955137 171 17987797381075386686", "15375462 189 17901117325622011723", "15475509 35 17534941531385557313", "15927050 60 18267867366783658942", "17780758 139 16456556804489338562", "19591789 44 18268148832499904726", "20028762 73 17551237693563593503", "20567600 347 18334856177076722082", "20600515 1 17481990034258886246", "20691752 17 18114473270492802597", "20905425 154 18200317619341084508", "21421861 104 18268443342960990969", "21501502 16 18271248214429910237", "21524375 3 18271810184814413636", "21650355 55 17400353451922901002", "22393880 68 18341620282643340573", "22956985 138 18115290186464145458", "23366157 5 18261681376150935900", "23419403 2 17752469976232864572", "23558518 356 17261013945489421373", "23559900 14 18196080058894337315", "25147074 1 18059290973235621633", "2871803 45 18270962453091688733", "3091708 16 9115566554160755938", "34934 24 18130224969315969879", "352729 6 17977958104388512372", "3759504 43 18118968246179673508", "4340502 62 18261114136258590711", "43471831 8 18410853299791468368", "5104073 3 18268730337714527913", "5312544 6 18337668728025983012", "5902787 121 18123472674561548167", "59755656 215 18337672035583551719", "6138700 20 18341059523856170750", "633830 44 18272094940956475012", "7097593 13 17977669706093345115", "7364860 26 18341054003963410404", "81228 2 17404004311663629100", "90316 7 17329991296230129562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42613, 10, -2 }, { 792, 10, -2 }, { 443, 10, -2 }, { 101, 10, -2 }, { 793, 10, -2 }, { 273, 10, -2 }, { 3, 10, -2 }, { -94, 10, -2 }, { -51, 10, -2 }, { -532, 10, -2 }, { 147, 10, -2 }, { -2, 10, -2 }, { 4, 10, -1 }, { -112, 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 { 923569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2397, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 20, 27, 34, 25, 21, 39, 15, 18, 5, 7, 31, 30, 22, 40, 28, 8, 19, 16, 29, 38, 17, 10, 26, 6, 14, 32, 23, 11, 9, 24, 13, 33, 12, 36, 2, 3, 35, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.11", "10 -0.18", "11 -0.18", "12 0.14", "13 -0.11", "14 0.11", "15 -0.15", "16 -0.15", "17 -0.11", "18 -0.15", "19 -0.11", "2 -0.08", "20 -0.15", "21 -0.01", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "4 0.33", "5 -0.57", "6 -0.33", "7 0.36", "8 0.23", "9 0.14" } }, { 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 { 3, 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 hydrophobe", "1 3 acceptor", "3 4 5 9 cation", "5 2 10 16 17 19 rings", "5 3 12 18 20 21 rings", "5 4 5 6 8 9 rings", "6 4 9 11 13 14 15 rings" } } }, count { heavy-atom 21, 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 } } }