PC-Compounds ::= { { id { id cid 60370991 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 21, 16, 22, 8, 17, 23, 6, 7, 8, 9, 24, 25, 11, 26, 27, 12, 19, 20, 13, 14, 15, 28, 29, 30, 14, 31, 18, 32, 16, 33, 17, 18, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 31, right 14, rtop 32, rbottom 10, 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 }, conformers { { x { { -20239, 10, -4 }, { -33685, 10, -4 }, { 26664, 10, -4 }, { -53477, 10, -4 }, { 34424, 10, -4 }, { 48416, 10, -4 }, { 32039, 10, -4 }, { 24449, 10, -4 }, { 53629, 10, -4 }, { -13445, 10, -4 }, { 31086, 10, -4 }, { 10372, 10, -4 }, { -23382, 10, -4 }, { 817, 10, -4 }, { -16947, 10, -4 }, { -30385, 10, -4 }, { -40321, 10, -4 }, { -3682, 10, -3 }, { 5279, 10, -3 }, { 59121, 10, -4 }, { -19167, 10, -4 }, { -22931, 10, -4 }, { -63005, 10, -4 }, { 54218, 10, -4 }, { 49398, 10, -4 }, { 40087, 10, -4 }, { 22853, 10, -4 }, { 29045, 10, -4 }, { 23112, 10, -4 }, { 40441, 10, -4 }, { 8109, 10, -4 }, { 3403, 10, -4 }, { -8976, 10, -4 }, { -44058, 10, -4 }, { 42364, 10, -4 }, { 57502, 10, -4 }, { 5788, 10, -3 }, { 60014, 10, -4 }, { 62984, 10, -4 }, { -16291, 10, -4 }, { -11504, 10, -4 }, { -28803, 10, -4 }, { -27384, 10, -4 }, { -17151, 10, -4 }, { -16647, 10, -4 }, { -72937, 10, -4 }, { -62019, 10, -4 }, { -62601, 10, -4 } }, y { { -27683, 10, -4 }, { 25783, 10, -4 }, { -17905, 10, -4 }, { 6274, 10, -4 }, { 3994, 10, -4 }, { -45, 10, -4 }, { 18414, 10, -4 }, { -5798, 10, -4 }, { -197, 10, -3 }, { -4629, 10, -4 }, { 24112, 10, -4 }, { -838, 10, -4 }, { -1442, 10, -3 }, { -8288, 10, -4 }, { 8865, 10, -4 }, { 12571, 10, -4 }, { 278, 10, -3 }, { -10714, 10, -4 }, { -15818, 10, -4 }, { 8155, 10, -4 }, { -33648, 10, -4 }, { 35151, 10, -4 }, { -4343, 10, -4 }, { 7495, 10, -4 }, { -9366, 10, -4 }, { 23408, 10, -4 }, { 206, 10, -2 }, { 34857, 10, -4 }, { 1936, 10, -3 }, { 2267, 10, -3 }, { 8462, 10, -4 }, { -17757, 10, -4 }, { 16205, 10, -4 }, { -18798, 10, -4 }, { -18729, 10, -4 }, { -2306, 10, -3 }, { -16535, 10, -4 }, { 181, 10, -2 }, { 6699, 10, -4 }, { -44117, 10, -4 }, { -28644, 10, -4 }, { -33293, 10, -4 }, { 45151, 10, -4 }, { 34571, 10, -4 }, { 34203, 10, -4 }, { 248, 10, -4 }, { -10615, 10, -4 }, { -10169, 10, -4 } }, z { { 952, 10, -4 }, { 275, 10, -3 }, { -5666, 10, -4 }, { 2887, 10, -4 }, { -5048, 10, -4 }, { -5522, 10, -4 }, { -4807, 10, -4 }, { -5172, 10, -4 }, { 8433, 10, -4 }, { 1312, 10, -4 }, { -18809, 10, -4 }, { -4982, 10, -4 }, { 1392, 10, -4 }, { 774, 10, -4 }, { 1766, 10, -4 }, { 2302, 10, -4 }, { 2381, 10, -4 }, { 1925, 10, -4 }, { 142, 10, -2 }, { 1532, 10, -3 }, { -11952, 10, -4 }, { 2633, 10, -4 }, { 2931, 10, -4 }, { -10974, 10, -4 }, { -11211, 10, -4 }, { 661, 10, -4 }, { 723, 10, -4 }, { -184, 10, -2 }, { -24602, 10, -4 }, { -24313, 10, -4 }, { -10029, 10, -4 }, { 5454, 10, -4 }, { 1968, 10, -4 }, { 197, 10, -3 }, { 1576, 10, -3 }, { 7477, 10, -4 }, { 23873, 10, -4 }, { 11091, 10, -4 }, { 25355, 10, -4 }, { -10654, 10, -4 }, { -17954, 10, -4 }, { -17134, 10, -4 }, { 2958, 10, -4 }, { -6654, 10, -4 }, { 11555, 10, -4 }, { 3362, 10, -4 }, { 11857, 10, -4 }, { -6335, 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 "0399302F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870559, 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 { 25378, 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 { "11405975 8 18188211013003667042", "12107183 9 17902223421898389506", "12166972 35 18412266117068862744", "12173636 292 18341334392661548677", "12236239 1 17822010900093033115", "12403260 363 18334579022879432541", "12596602 18 17313391161689662817", "12616971 3 18041558152032940454", "12633257 1 18186801387820929980", "13533116 47 17603584119221527674", "13583140 156 17632568392813141522", "13914758 101 16588296139001189285", "14341114 176 18335420167018500704", "14790565 3 18341347600198394729", "15042514 8 18338521953835390443", "16992727 255 18267844191434997287", "17818456 19 18410575076616723148", "1813 80 16732986376048213662", "20645477 56 18272934916347629331", "20645477 70 16271656577094818622", "21033648 29 17631434809499762570", "21315764 268 18411973655339039968", "21792934 111 18409730652156395369", "21859007 373 17750781156622397373", "23402539 116 18343016710124546655", "23503953 91 18409447024883669150", "23557571 272 17988374688898698388", "23559900 14 18200328653708303694", "283562 15 18341896230777680913", "2838139 119 17096070417360982317", "3004659 81 18335146414250920804", "345986 75 17242147095521030736", "3545911 37 18272093781779086574", "474 4 17604723299025019444", "5104073 3 18262525925619172352", "6371009 1 18410567371208322773", "67856867 119 18263361563552956052", "9981440 41 18337395929316227707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44487, 10, -2 }, { 138, 10, -1 }, { 319, 10, -2 }, { 115, 10, -2 }, { 531, 10, -2 }, { 61, 10, -2 }, { -12, 10, -2 }, { 64, 10, -2 }, { 44, 10, -1 }, { -208, 10, -2 }, { -73, 10, -2 }, { 171, 10, -2 }, { 1, 10, -1 }, { -155, 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 { 902881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2604, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 31, 50, 15, 27, 42, 41, 13, 14, 12, 49, 46, 25, 43, 51, 52, 40, 39, 16, 22, 35, 17, 37, 33, 48, 10, 26, 18, 34, 36, 8, 23, 21, 2, 38, 9, 28, 47, 24, 5, 4, 44, 11, 19, 3, 30, 7, 29, 32, 6, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.03", "12 -0.14", "13 0.08", "14 -0.18", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 0.14", "2 -0.36", "20 -0.3", "21 0.28", "22 0.28", "23 0.28", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.66", "6 0.44", "7 0.3", "8 0.62", "9 -0.28" } }, { 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 { 9, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 10 13 15 16 17 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }