PC-Compounds ::= { { id { id cid 10732134 }, 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 }, element { o, 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 }, isotope { { aid 34, value 2 }, { aid 43, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 51, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 42, parity same, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 48, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { 76339, 10, -4 }, { -41592, 10, -4 }, { -50628, 10, -4 }, { -42766, 10, -4 }, { -28468, 10, -4 }, { -32138, 10, -4 }, { -24435, 10, -4 }, { -50109, 10, -4 }, { -38277, 10, -4 }, { -20608, 10, -4 }, { -12087, 10, -4 }, { -7224, 10, -4 }, { 1456, 10, -4 }, { -5246, 10, -4 }, { 14787, 10, -4 }, { 2193, 10, -3 }, { 35318, 10, -4 }, { 4345, 10, -3 }, { 36242, 10, -4 }, { 5685, 10, -3 }, { 67207, 10, -4 }, { -58642, 10, -4 }, { -55602, 10, -4 }, { -38101, 10, -4 }, { -49509, 10, -4 }, { -25182, 10, -4 }, { -3688, 10, -3 }, { -51573, 10, -4 }, { -45587, 10, -4 }, { -60027, 10, -4 }, { -32942, 10, -4 }, { -31951, 10, -4 }, { -47401, 10, -4 }, { -26032, 10, -4 }, { -14146, 10, -4 }, { -8896, 10, -4 }, { -3836, 10, -4 }, { -2573, 10, -4 }, { 2123, 10, -4 }, { -12178, 10, -4 }, { -10684, 10, -4 }, { 21058, 10, -4 }, { 16426, 10, -4 }, { 40889, 10, -4 }, { 30665, 10, -4 }, { 4289, 10, -3 }, { 29234, 10, -4 }, { 61087, 10, -4 }, { 72806, 10, -4 }, { 63282, 10, -4 }, { 71433, 10, -4 } }, y { { -12158, 10, -4 }, { 205, 10, -4 }, { -12226, 10, -4 }, { -25204, 10, -4 }, { -746, 10, -4 }, { -25253, 10, -4 }, { -12275, 10, -4 }, { 12468, 10, -4 }, { 134, 10, -3 }, { 11463, 10, -4 }, { -13968, 10, -4 }, { 11641, 10, -4 }, { 23455, 10, -4 }, { 3683, 10, -3 }, { 21656, 10, -4 }, { 9165, 10, -4 }, { 8586, 10, -4 }, { -3465, 10, -4 }, { -16662, 10, -4 }, { -2109, 10, -4 }, { -12744, 10, -4 }, { -12556, 10, -4 }, { -11519, 10, -4 }, { -26528, 10, -4 }, { -33728, 10, -4 }, { -33478, 10, -4 }, { -27454, 10, -4 }, { 1286, 10, -3 }, { 21926, 10, -4 }, { 12068, 10, -4 }, { 10652, 10, -4 }, { -6923, 10, -4 }, { 1305, 10, -4 }, { 20643, 10, -4 }, { -21007, 10, -4 }, { -4773, 10, -4 }, { -18093, 10, -4 }, { 2202, 10, -4 }, { 44938, 10, -4 }, { 38976, 10, -4 }, { 37148, 10, -4 }, { 30557, 10, -4 }, { -122, 10, -4 }, { 17942, 10, -4 }, { -18624, 10, -4 }, { -25191, 10, -4 }, { -16666, 10, -4 }, { 7919, 10, -4 }, { -10765, 10, -4 }, { -22899, 10, -4 }, { -14478, 10, -4 } }, z { { 4773, 10, -4 }, { -5595, 10, -4 }, { -3335, 10, -4 }, { -3801, 10, -4 }, { 2539, 10, -4 }, { 7081, 10, -4 }, { 8449, 10, -4 }, { -1495, 10, -4 }, { -20652, 10, -4 }, { 3229, 10, -4 }, { 16997, 10, -4 }, { 2213, 10, -4 }, { 2799, 10, -4 }, { 4743, 10, -4 }, { 1578, 10, -4 }, { -302, 10, -4 }, { -1398, 10, -4 }, { -331, 10, -3 }, { -4192, 10, -4 }, { -4201, 10, -4 }, { -6122, 10, -4 }, { -10824, 10, -4 }, { 6441, 10, -4 }, { -1363, 10, -3 }, { -2379, 10, -4 }, { 5002, 10, -4 }, { 16734, 10, -4 }, { 9362, 10, -4 }, { -4673, 10, -4 }, { -6161, 10, -4 }, { -2289, 10, -3 }, { -24072, 10, -4 }, { -26724, 10, -4 }, { 5171, 10, -4 }, { 25153, 10, -4 }, { 21967, 10, -4 }, { 11106, 10, -4 }, { -26, 10, -3 }, { 4958, 10, -4 }, { -3459, 10, -4 }, { 14244, 10, -4 }, { 2037, 10, -4 }, { -762, 10, -4 }, { -869, 10, -4 }, { 5034, 10, -4 }, { -5686, 10, -4 }, { -12616, 10, -4 }, { -3514, 10, -4 }, { -15314, 10, -4 }, { -6735, 10, -4 }, { 12847, 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 "00A3C26600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 504727, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10165383 225 17968652702277918885", "10369192 42 11819281044319690026", "10693767 8 17624400280103524095", "10803635 8 17748821895652383302", "11315181 36 18060422412953963656", "11393246 34 17986684679930281174", "12166972 35 17967537912728199678", "12363563 72 18342188798705545996", "12555020 224 18408879664114931439", "12596602 18 15052012347549273566", "12760667 363 18341614789332637108", "12788726 201 18264203613012823968", "12892183 10 13182753523829912564", "13402501 40 18411421713323332222", "13631057 29 18412266100131170768", "13761468 95 16010978793434169516", "14251740 79 18113337492119273393", "14251752 14 17167855336440766886", "14790565 3 17619352005228514857", "14866123 147 18269844121022983297", "14931854 50 18114177510502935838", "15052358 14 18334564734098031197", "15163728 17 15214672972692221687", "15183329 4 16660358182588319082", "15352361 1 18412267250580980246", "15880784 105 17203603805154905288", "17492 89 18052536866131543503", "17857418 61 18409450254983788896", "17870717 6 18186801404869001599", "20374829 77 18410293614271609440", "20403669 9 18342747316468794422", "20645477 70 18265328589464748112", "21033650 10 17095796646617233077", "21403212 168 18199763462335854857", "21756936 100 7997683165290475376", "23198884 109 15213303019151335988", "23402539 116 18413389813145480492", "23403322 49 18411421751882708961", "23559900 14 18338229483141106464", "255183 313 17981627982298195537", "3004659 81 18114179752939665616", "329604 57 18410299116763071188", "335352 9 18411136923080216685", "3421961 26 18199467838813867064", "4280585 95 18333446539404903536", "44062 13 18335983172617073375", "46194498 28 17533213313317429285", "463206 1 18267589185245069326", "5283173 99 18259979358079672380", "559249 180 18412826876488229333", "6138700 20 18410011018218926027", "6431902 208 18341612603526723094", "9709674 26 18047471411751126945", "9862886 166 18260546710869684102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4263, 10, -1 }, { 1521, 10, -2 }, { 316, 10, -2 }, { 112, 10, -2 }, { 259, 10, -1 }, { 153, 10, -2 }, { -17, 10, -2 }, { -1005, 10, -2 }, { -34, 10, -1 }, { -137, 10, -2 }, { 64, 10, -2 }, { -99, 10, -2 }, { -28, 10, -2 }, { 54, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 848849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2527, 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 { 4, 20, 22, 19, 26, 3, 7, 25, 5, 29, 21, 28, 2, 27, 13, 8, 18, 11, 24, 1, 23, 9, 12, 15, 14, 17, 30, 6, 10, 16, 31 } } } } }, 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 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.29", "21 0.42", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.14", "51 0.4", "6 0.14", "7 -0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 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 { "6", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 2, covalent-unit 1, tautomers 1 } } }