PC-Compounds ::= { { id { id cid 3245746 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 17, 24, 31, 25, 32, 29, 30, 10, 11, 14, 12, 13, 15, 16, 18, 46, 17, 19, 47, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 42, 43, 17, 44, 45, 20, 21, 22, 23, 25, 48, 24, 49, 26, 50, 27, 51, 28, 28, 29, 52, 29, 53, 54, 33, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -35416, 10, -4 }, { 35306, 10, -4 }, { -8235, 10, -3 }, { -67428, 10, -4 }, { 88714, 10, -4 }, { -15149, 10, -4 }, { 13693, 10, -4 }, { -46204, 10, -4 }, { 46418, 10, -4 }, { -8366, 10, -4 }, { -7003, 10, -4 }, { 5546, 10, -4 }, { 6905, 10, -4 }, { -28406, 10, -4 }, { 26943, 10, -4 }, { -36931, 10, -4 }, { 36548, 10, -4 }, { -55907, 10, -4 }, { 57165, 10, -4 }, { -56909, 10, -4 }, { -64458, 10, -4 }, { 58731, 10, -4 }, { 66198, 10, -4 }, { -74012, 10, -4 }, { -66461, 10, -4 }, { 69329, 10, -4 }, { 76796, 10, -4 }, { -75012, 10, -4 }, { 78362, 10, -4 }, { 93439, 10, -4 }, { -80774, 10, -4 }, { -58364, 10, -4 }, { 99056, 10, -4 }, { -14205, 10, -4 }, { -7491, 10, -4 }, { -5969, 10, -4 }, { -1175, 10, -3 }, { 4582, 10, -4 }, { 10376, 10, -4 }, { 12668, 10, -4 }, { 5953, 10, -4 }, { -27822, 10, -4 }, { -33651, 10, -4 }, { 26616, 10, -4 }, { 31074, 10, -4 }, { -46218, 10, -4 }, { 46094, 10, -4 }, { -50355, 10, -4 }, { -63247, 10, -4 }, { 52168, 10, -4 }, { 65125, 10, -4 }, { 70511, 10, -4 }, { 8376, 10, -3 }, { -82453, 10, -4 }, { 85373, 10, -4 }, { 101281, 10, -4 }, { -70928, 10, -4 }, { -82914, 10, -4 }, { -88204, 10, -4 }, { -47962, 10, -4 }, { -6056, 10, -3 }, { -59955, 10, -4 }, { 102876, 10, -4 }, { 91361, 10, -4 }, { 10718, 10, -3 } }, y { { -10795, 10, -4 }, { -15011, 10, -4 }, { 21802, 10, -4 }, { 2187, 10, -3 }, { 21425, 10, -4 }, { -23825, 10, -4 }, { -25465, 10, -4 }, { -7203, 10, -4 }, { -12336, 10, -4 }, { -36314, 10, -4 }, { -12242, 10, -4 }, { -37054, 10, -4 }, { -12975, 10, -4 }, { -23123, 10, -4 }, { -26165, 10, -4 }, { -13078, 10, -4 }, { -17263, 10, -4 }, { 2599, 10, -4 }, { -3739, 10, -4 }, { 7451, 10, -4 }, { 7416, 10, -4 }, { 745, 10, -4 }, { 239, 10, -4 }, { 17088, 10, -4 }, { 17122, 10, -4 }, { 9207, 10, -4 }, { 8701, 10, -4 }, { 2194, 10, -3 }, { 13186, 10, -4 }, { 30171, 10, -4 }, { 16421, 10, -4 }, { 16522, 10, -4 }, { 42683, 10, -4 }, { -44901, 10, -4 }, { -37217, 10, -4 }, { -11645, 10, -4 }, { -293, 10, -3 }, { -37689, 10, -4 }, { -46295, 10, -4 }, { -4315, 10, -4 }, { -12084, 10, -4 }, { -2081, 10, -3 }, { -32714, 10, -4 }, { -23635, 10, -4 }, { -36301, 10, -4 }, { -10217, 10, -4 }, { -15171, 10, -4 }, { 378, 10, -3 }, { 3305, 10, -4 }, { -1895, 10, -4 }, { -3236, 10, -4 }, { 12673, 10, -4 }, { 11331, 10, -4 }, { 29482, 10, -4 }, { 33281, 10, -4 }, { 25102, 10, -4 }, { 18793, 10, -4 }, { 5682, 10, -4 }, { 21292, 10, -4 }, { 18921, 10, -4 }, { 21433, 10, -4 }, { 5794, 10, -4 }, { 49588, 10, -4 }, { 47792, 10, -4 }, { 40164, 10, -4 } }, z { { 14016, 10, -4 }, { -14101, 10, -4 }, { -19801, 10, -4 }, { 25538, 10, -4 }, { -6599, 10, -4 }, { 606, 10, -4 }, { -539, 10, -4 }, { -6525, 10, -4 }, { 6406, 10, -4 }, { -3071, 10, -4 }, { -3267, 10, -4 }, { 3314, 10, -4 }, { 3129, 10, -4 }, { -5504, 10, -4 }, { 559, 10, -3 }, { 2057, 10, -4 }, { -2105, 10, -4 }, { -335, 10, -3 }, { 3103, 10, -4 }, { 969, 10, -3 }, { -13259, 10, -4 }, { -10012, 10, -4 }, { 12959, 10, -4 }, { -10131, 10, -4 }, { 12819, 10, -4 }, { -13271, 10, -4 }, { 9701, 10, -4 }, { 2908, 10, -4 }, { -3415, 10, -4 }, { 3636, 10, -4 }, { -32921, 10, -4 }, { 35172, 10, -4 }, { -2774, 10, -4 }, { 463, 10, -4 }, { -13985, 10, -4 }, { -14189, 10, -4 }, { 47, 10, -4 }, { 14239, 10, -4 }, { -86, 10, -4 }, { -333, 10, -4 }, { 14039, 10, -4 }, { -16207, 10, -4 }, { -4488, 10, -4 }, { 16255, 10, -4 }, { 4736, 10, -4 }, { -16244, 10, -4 }, { 16174, 10, -4 }, { 17372, 10, -4 }, { -2323, 10, -3 }, { -18182, 10, -4 }, { 23203, 10, -4 }, { -23502, 10, -4 }, { 17609, 10, -4 }, { 5345, 10, -4 }, { 10394, 10, -4 }, { 9366, 10, -4 }, { -37092, 10, -4 }, { -33153, 10, -4 }, { -39321, 10, -4 }, { 3271, 10, -3 }, { 44711, 10, -4 }, { 36707, 10, -4 }, { 4798, 10, -4 }, { -8656, 10, -4 }, { -9672, 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 "003186B200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1148075, 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 { 609, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10280341 67 18270671100254992288", "10533779 1 18336536179610636300", "10554248 39 17844809196180693222", "11181472 205 18412548726691912130", "11386260 185 15267336362800279266", "11421887 103 18337661006092854732", "11578821 258 18193839482659294276", "12133447 93 18338530733064431780", "12539747 164 11167950190712571087", "13248334 5 18122342381099600738", "13383665 225 16271084788900866737", "13627175 4 8862946095769027800", "13782708 43 11097848623380606534", "14344974 204 8213876877064787896", "14394314 77 18188769569807243300", "14428016 167 8286201630526108816", "14931854 50 17489871522817909610", "14965480 1 13541883786070805037", "15350500 55 18113615660224224631", "15510800 12 10952045680233307997", "15685185 35 18343590650835864729", "15803439 3 16559031597124295806", "16067689 68 12613025059616286237", "16991971 28 10447928365052752998", "16994733 274 18335416902848994802", "2026 5 9727365632025683956", "20609170 114 17531531018463774907", "20721686 146 18339643451969974004", "20982279 24 12103562052262048013", "21298829 104 18411985749702629472", "21585482 111 18335982060753462748", "22002106 203 9367351397687583692", "23516275 100 18189327992216860533", "23522609 53 17344639128386978179", "23569943 247 8502362344441329845", "23576562 1 17130688647723969165", "24771293 8 18333730251658545638", "25025965 108 10809622666460397593", "3504750 166 11386370348934228275", "3711267 37 18337117855980215988", "3918712 181 18410008845477385136", "3986486 107 17346604067419274512", "4169191 19 18411700955175174025", "437795 150 11887958739972693099", "4403749 210 18187366532962400587", "54039377 194 9727633921035369242", "5470011 282 12679169531675785106", "5718773 13 9151172047666801814", "5937810 71 18131360716865527449", "6289498 60 18333724720073432232", "636775 72 18267305511856298762", "6712543 237 14923948920994798411", "9962374 69 9151173148170044146", "9980921 221 15482120362522187771", "9980921 7 18260823826475766807" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62985, 10, -2 }, { 3521, 10, -2 }, { 446, 10, -2 }, { 212, 10, -2 }, { 3187, 10, -2 }, { 49, 10, -2 }, { -51, 10, -2 }, { -4894, 10, -2 }, { 515, 10, -2 }, { 447, 10, -2 }, { 0, 10, 0 }, { -682, 10, -2 }, { -193, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1314023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3573, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 2, 26, 33, 19, 24, 31, 38, 45, 40, 17, 43, 8, 30, 15, 1, 37, 6, 39, 29, 18, 23, 11, 9, 46, 21, 27, 16, 44, 25, 32, 22, 47, 10, 42, 20, 7, 12, 34, 14, 4, 13, 5, 35, 41, 28, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.33", "15 0.33", "16 0.57", "17 0.57", "18 0.12", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.36", "46 0.37", "47 0.37", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "7 -0.81", "8 -0.55", "9 -0.55" } }, { 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 { 132, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 8 donor", "1 9 donor", "6 18 20 21 24 25 28 rings", "6 19 22 23 26 27 29 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 33, 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 4 } } }