PC-Compounds ::= { { id { id cid 2543 }, 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, 44, 45, 46, 47, 48, 49 }, element { o, o, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 3, 7, 14, 46, 4, 8, 9, 5, 13, 6, 15, 7, 14, 12, 24, 25, 26, 27, 28, 29, 11, 12, 17, 16, 30, 31, 32, 20, 33, 17, 18, 34, 19, 35, 36, 37, 20, 22, 21, 38, 39, 40, 23, 41, 42, 43, 44, 45, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -4682, 10, -4 }, { -5365, 10, -4 }, { -17631, 10, -4 }, { -26892, 10, -4 }, { -21184, 10, -4 }, { -6526, 10, -4 }, { 1032, 10, -4 }, { -23281, 10, -4 }, { -15359, 10, -4 }, { 21673, 10, -4 }, { 36528, 10, -4 }, { 14964, 10, -4 }, { -40867, 10, -4 }, { 504, 10, -4 }, { -29784, 10, -4 }, { 44003, 10, -4 }, { 14448, 10, -4 }, { -43639, 10, -4 }, { 592, 10, -2 }, { -49176, 10, -4 }, { 64707, 10, -4 }, { -52505, 10, -4 }, { 79835, 10, -4 }, { -32411, 10, -4 }, { -25463, 10, -4 }, { -15931, 10, -4 }, { -10875, 10, -4 }, { -24718, 10, -4 }, { -8398, 10, -4 }, { 39558, 10, -4 }, { 39521, 10, -4 }, { 20506, 10, -4 }, { -45486, 10, -4 }, { -26142, 10, -4 }, { 41485, 10, -4 }, { 40578, 10, -4 }, { 19752, 10, -4 }, { 61763, 10, -4 }, { 63833, 10, -4 }, { -59936, 10, -4 }, { 60553, 10, -4 }, { 61961, 10, -4 }, { -62364, 10, -4 }, { -48211, 10, -4 }, { -53859, 10, -4 }, { 1321, 10, -4 }, { 84646, 10, -4 }, { 83565, 10, -4 }, { 82877, 10, -4 } }, y { { -19432, 10, -4 }, { 28526, 10, -4 }, { -21528, 10, -4 }, { -9409, 10, -4 }, { 345, 10, -3 }, { 4517, 10, -4 }, { -7089, 10, -4 }, { -33646, 10, -4 }, { -25544, 10, -4 }, { 5463, 10, -4 }, { 5958, 10, -4 }, { -6643, 10, -4 }, { -10738, 10, -4 }, { 16614, 10, -4 }, { 14578, 10, -4 }, { 3959, 10, -4 }, { 17082, 10, -4 }, { 1308, 10, -3 }, { 5192, 10, -4 }, { 43, 10, -3 }, { -5399, 10, -4 }, { 25056, 10, -4 }, { -4477, 10, -4 }, { -37656, 10, -4 }, { -30999, 10, -4 }, { -41783, 10, -4 }, { -17349, 10, -4 }, { -28354, 10, -4 }, { -33983, 10, -4 }, { -1663, 10, -4 }, { 15545, 10, -4 }, { -15815, 10, -4 }, { -20492, 10, -4 }, { 24666, 10, -4 }, { -5853, 10, -4 }, { 11436, 10, -4 }, { 26504, 10, -4 }, { 15215, 10, -4 }, { 4047, 10, -4 }, { -915, 10, -4 }, { -4168, 10, -4 }, { -15415, 10, -4 }, { 23007, 10, -4 }, { 33404, 10, -4 }, { 28144, 10, -4 }, { 35562, 10, -4 }, { -6017, 10, -4 }, { -12126, 10, -4 }, { 5317, 10, -4 } }, z { { -499, 10, -3 }, { 3238, 10, -4 }, { 1112, 10, -4 }, { 392, 10, -4 }, { -694, 10, -4 }, { -1311, 10, -4 }, { -3486, 10, -4 }, { -6536, 10, -4 }, { 1579, 10, -3 }, { -3376, 10, -4 }, { -4512, 10, -4 }, { -4697, 10, -4 }, { 1373, 10, -4 }, { 86, 10, -4 }, { -1226, 10, -4 }, { 8803, 10, -4 }, { -924, 10, -4 }, { -455, 10, -4 }, { 7324, 10, -4 }, { 906, 10, -4 }, { -2234, 10, -4 }, { -1133, 10, -4 }, { -3447, 10, -4 }, { -2025, 10, -4 }, { -16953, 10, -4 }, { -689, 10, -3 }, { 2153, 10, -3 }, { 20742, 10, -4 }, { 1649, 10, -3 }, { -11784, 10, -4 }, { -8953, 10, -4 }, { -6551, 10, -4 }, { 26, 10, -2 }, { -2746, 10, -4 }, { 13023, 10, -4 }, { 16067, 10, -4 }, { 296, 10, -4 }, { 3693, 10, -4 }, { 17195, 10, -4 }, { 16, 10, -2 }, { -1228, 10, -3 }, { 1269, 10, -4 }, { 3178, 10, -4 }, { 451, 10, -3 }, { -11547, 10, -4 }, { 3777, 10, -4 }, { 6264, 10, -4 }, { -10331, 10, -4 }, { -7276, 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 "000009EF00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717595, 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 { 40646, 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 { "10319926 262 18270667758463824930", "10411042 1 17978791534862477135", "10906281 52 18271542917526422324", "10967382 1 18411422791691965191", "11045977 3 18130782382893399592", "11315181 36 18114463443908355124", "11524674 6 17418371394402979590", "11578080 2 13397536475969678385", "12035758 1 18340499945040633259", "12236239 1 17967254204722091444", "12403260 363 18339076124875080741", "12788726 201 18336261241821745656", "12838862 33 18338499856270882957", "13140716 1 18267585891031215425", "13288520 33 18410575097896250940", "13402501 40 18272652329496316678", "13914758 101 15410624631784307730", "14420673 8 18410576176355399210", "14840074 17 16515681135528363842", "14856354 85 16298396763637069794", "14866123 147 18335983172506752203", "15042514 8 18265053703363482379", "15131766 46 15938682867445010687", "15196674 1 18411419471355282167", "15537594 2 17603579721591715458", "15927050 60 18409445860669015979", "16945 1 18340766070010072767", "17093844 174 18341327873196533858", "17492 89 18049163564151617066", "1813 80 17095241398309741958", "20642791 35 18193559965422655794", "20681677 155 18333447647279249240", "21033648 29 17774425183815330368", "21236236 1 18341328972138598735", "21267235 1 18336270131834251027", "21279426 13 18268433425633441702", "22182313 1 18129124301704233623", "2297311 6 18413395337180194532", "23035841 295 18259983761169470354", "23366157 5 17755014542677676908", "23402539 116 18343576347935613101", "23559900 14 18343016705919438264", "2748010 2 18267321858623413183", "3004659 81 18259705614856042372", "335352 9 18410573985230982157", "3383291 50 18262799687025407003", "34934 24 18410569565714785418", "4015057 19 17987783241399762513", "4073 2 18115028619435713850", "5104073 3 18265060141761669715", "5265222 85 18337681935720513254", "5364581 5 17981308295498216120", "5385378 56 18194691371803716945", "559249 180 18335419062937754730", "59755656 215 18342178817966402390", "59755656 520 18408878512499297823", "6138700 20 18410855438679751063", "6328613 192 18261678155574700316", "70251023 43 17763175139464487723", "7226269 152 18343021068836279336", "9981440 41 18410016528936741619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46159, 10, -2 }, { 1408, 10, -2 }, { 291, 10, -2 }, { 85, 10, -2 }, { 2826, 10, -2 }, { 104, 10, -2 }, { -18, 10, -2 }, { -198, 10, -2 }, { -1, 10, -1 }, { -407, 10, -2 }, { -1, 10, -1 }, { 19, 10, -2 }, { 33, 10, -2 }, { 33, 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 { 988375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2576, 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 { 7, 3, 15, 4, 16, 10, 9, 12, 6, 11, 14, 5, 13, 2, 1, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 -0.14", "11 0.14", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "17 -0.15", "18 -0.14", "2 -0.53", "20 -0.15", "22 0.14", "3 0.42", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "4 -0.14", "40 0.15", "46 0.45", "7 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 { 44, 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 donor", "1 23 hydrophobe", "3 3 8 9 hydrophobe", "4 11 16 19 21 hydrophobe", "6 1 3 4 5 6 7 rings", "6 4 5 13 15 18 20 rings", "6 6 7 10 12 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 9 } } }