PC-Compounds ::= { { id { id cid 67424470 }, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, element { s, f, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 21, 26, 34, 17, 25, 9, 12, 13, 16, 17, 58, 19, 23, 25, 9, 10, 14, 40, 41, 42, 11, 43, 44, 12, 45, 46, 47, 48, 15, 49, 50, 51, 52, 53, 16, 54, 55, 56, 57, 18, 20, 22, 20, 21, 59, 24, 24, 60, 27, 61, 62, 63, 26, 28, 29, 30, 31, 64, 32, 65, 33, 66, 35, 36, 34, 67, 34, 68, 37, 69, 38, 70, 39, 71, 39, 72, 73 }, order { single, single, single, 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, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 40, parity any, type tetrahedral }, planar { left 26, ltop 1, lbottom 25, right 28, rtop 31, rbottom 64, parity any, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 38705, 10, -4 }, { -13479, 10, -4 }, { -17868, 10, -4 }, { 27612, 10, -4 }, { -58576, 10, -4 }, { -22442, 10, -4 }, { 14111, 10, -4 }, { -6732, 10, -3 }, { -56067, 10, -4 }, { -80917, 10, -4 }, { -83008, 10, -4 }, { -71273, 10, -4 }, { -47511, 10, -4 }, { -64731, 10, -4 }, { -46746, 10, -4 }, { -35231, 10, -4 }, { -14691, 10, -4 }, { -1597, 10, -4 }, { 1248, 10, -3 }, { 169, 10, -4 }, { 22967, 10, -4 }, { 8887, 10, -4 }, { 2118, 10, -4 }, { 21099, 10, -4 }, { 2646, 10, -3 }, { 38837, 10, -4 }, { -2041, 10, -4 }, { 50091, 10, -4 }, { 7554, 10, -4 }, { -15503, 10, -4 }, { 63165, 10, -4 }, { 3691, 10, -4 }, { -19368, 10, -4 }, { -9769, 10, -4 }, { 6647, 10, -3 }, { 72254, 10, -4 }, { 78865, 10, -4 }, { 84649, 10, -4 }, { 87953, 10, -4 }, { -67494, 10, -4 }, { -46645, 10, -4 }, { -54975, 10, -4 }, { -88993, 10, -4 }, { -81486, 10, -4 }, { -92298, 10, -4 }, { -84182, 10, -4 }, { -73227, 10, -4 }, { -71008, 10, -4 }, { -48275, 10, -4 }, { -38046, 10, -4 }, { -64411, 10, -4 }, { -72609, 10, -4 }, { -55176, 10, -4 }, { -45537, 10, -4 }, { -56014, 10, -4 }, { -3518, 10, -3 }, { -36502, 10, -4 }, { -18929, 10, -4 }, { -8352, 10, -4 }, { 7784, 10, -4 }, { 4122, 10, -4 }, { -5894, 10, -4 }, { 29166, 10, -4 }, { 50105, 10, -4 }, { 18144, 10, -4 }, { -23073, 10, -4 }, { 11158, 10, -4 }, { -29849, 10, -4 }, { 59491, 10, -4 }, { 69826, 10, -4 }, { 81439, 10, -4 }, { 91727, 10, -4 }, { 97604, 10, -4 } }, y { { 13578, 10, -4 }, { -39482, 10, -4 }, { 40151, 10, -4 }, { -22561, 10, -4 }, { 6259, 10, -4 }, { 17912, 10, -4 }, { -5535, 10, -4 }, { -2945, 10, -4 }, { -3336, 10, -4 }, { -5494, 10, -4 }, { 3982, 10, -4 }, { 3382, 10, -4 }, { 6168, 10, -4 }, { -13101, 10, -4 }, { 19573, 10, -4 }, { 20076, 10, -4 }, { 28291, 10, -4 }, { 24425, 10, -4 }, { 7631, 10, -4 }, { 1166, 10, -3 }, { 16939, 10, -4 }, { 33497, 10, -4 }, { -13743, 10, -4 }, { 29788, 10, -4 }, { -11243, 10, -4 }, { -3456, 10, -4 }, { -20606, 10, -4 }, { -10163, 10, -4 }, { -24142, 10, -4 }, { -23446, 10, -4 }, { -4121, 10, -4 }, { -30518, 10, -4 }, { -29822, 10, -4 }, { -33358, 10, -4 }, { -834, 10, -4 }, { -168, 10, -3 }, { 4893, 10, -4 }, { 4048, 10, -4 }, { 7334, 10, -4 }, { 7054, 10, -4 }, { -807, 10, -4 }, { -13505, 10, -4 }, { -4163, 10, -4 }, { -15861, 10, -4 }, { 1392, 10, -4 }, { 14239, 10, -4 }, { 10705, 10, -4 }, { -6514, 10, -4 }, { -2189, 10, -4 }, { 4801, 10, -4 }, { -23319, 10, -4 }, { -12635, 10, -4 }, { -11079, 10, -4 }, { 27663, 10, -4 }, { 21587, 10, -4 }, { 29784, 10, -4 }, { 12325, 10, -4 }, { 8398, 10, -4 }, { 4993, 10, -4 }, { 43478, 10, -4 }, { -2155, 10, -3 }, { -7626, 10, -4 }, { 37094, 10, -4 }, { -21025, 10, -4 }, { -22265, 10, -4 }, { -2073, 10, -3 }, { -33297, 10, -4 }, { -32022, 10, -4 }, { -268, 10, -3 }, { -4194, 10, -4 }, { 7452, 10, -4 }, { 5948, 10, -4 }, { 11794, 10, -4 } }, z { { 12227, 10, -4 }, { -3546, 10, -3 }, { -12389, 10, -4 }, { 18377, 10, -4 }, { 3558, 10, -4 }, { -17149, 10, -4 }, { 10246, 10, -4 }, { 24892, 10, -4 }, { 14415, 10, -4 }, { 18296, 10, -4 }, { 6531, 10, -4 }, { -3247, 10, -4 }, { -6013, 10, -4 }, { 36007, 10, -4 }, { -1334, 10, -3 }, { -23341, 10, -4 }, { -12104, 10, -4 }, { -6248, 10, -4 }, { 4712, 10, -4 }, { -85, 10, -3 }, { 4807, 10, -4 }, { -6139, 10, -4 }, { 12127, 10, -4 }, { -596, 10, -4 }, { 13572, 10, -4 }, { 10764, 10, -4 }, { -562, 10, -4 }, { 7944, 10, -4 }, { -10046, 10, -4 }, { -2866, 10, -4 }, { 4936, 10, -4 }, { -21834, 10, -4 }, { -14654, 10, -4 }, { -24138, 10, -4 }, { -8211, 10, -4 }, { 1523, 10, -3 }, { -11064, 10, -4 }, { 12378, 10, -4 }, { -769, 10, -4 }, { 29442, 10, -4 }, { 19446, 10, -4 }, { 10402, 10, -4 }, { 25588, 10, -4 }, { 14738, 10, -4 }, { 1324, 10, -4 }, { 10254, 10, -4 }, { -11151, 10, -4 }, { -8002, 10, -4 }, { -13088, 10, -4 }, { -628, 10, -4 }, { 32077, 10, -4 }, { 43599, 10, -4 }, { 40961, 10, -4 }, { -6017, 10, -4 }, { -18819, 10, -4 }, { -28418, 10, -4 }, { -30977, 10, -4 }, { -1724, 10, -3 }, { -679, 10, -4 }, { -10286, 10, -4 }, { 19571, 10, -4 }, { 16452, 10, -4 }, { -502, 10, -4 }, { 7309, 10, -4 }, { -8678, 10, -4 }, { 4445, 10, -4 }, { -29214, 10, -4 }, { -16454, 10, -4 }, { -16342, 10, -4 }, { 25526, 10, -4 }, { -21301, 10, -4 }, { 20393, 10, -4 }, { -2989, 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 "0404D0D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1016267, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10076449 9 18333455343829508160", "10674148 151 15554440787337013850", "11488393 25 17841427025367464055", "11578080 2 17485903510112714936", "12422481 6 18336549421548184507", "13751561 76 18339371764164011823", "13947947 19 18338510950144392343", "15064986 96 18341348763928335575", "15131766 46 15720261490797384108", "15264996 142 18265332996988125243", "15276724 80 18336255804551150580", "15297060 5 17561361794741921923", "15444296 7 18333453166586817500", "18608769 82 17967249805979280832", "19319366 153 17824527601132401658", "21781051 124 18261114080107686564", "21796203 349 18336842965188357257", "23569917 315 17896315815164780258", "3178227 256 18409169908877024304", "4461854 278 18343586248574020543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7725, 10, -1 }, { 2286, 10, -2 }, { 408, 10, -2 }, { 265, 10, -2 }, { 507, 10, -2 }, { 2, 10, -2 }, { 16, 10, -2 }, { -21, 10, -1 }, { -1339, 10, -2 }, { -192, 10, -2 }, { 363, 10, -2 }, { -398, 10, -2 }, { 213, 10, -2 }, { 133, 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 { 1648638, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4318, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 36, 98, 17, 87, 35, 100, 26, 77, 50, 85, 69, 63, 48, 6, 37, 93, 15, 80, 71, 79, 9, 45, 8, 94, 57, 89, 20, 86, 67, 43, 30, 47, 78, 92, 32, 82, 62, 83, 52, 22, 33, 61, 11, 46, 7, 16, 53, 24, 96, 25, 38, 81, 31, 3, 70, 4, 99, 12, 72, 101, 44, 28, 14, 74, 29, 39, 75, 84, 91, 34, 49, 18, 65, 13, 2, 59, 97, 76, 73, 88, 23, 56, 41, 64, 5, 19, 58, 90, 95, 10, 60, 55, 42, 21, 54, 66, 27, 68, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.2", "12 0.27", "13 0.27", "16 0.3", "17 0.54", "18 0.09", "19 0.12", "2 -0.19", "20 -0.15", "21 0.1", "22 -0.15", "23 0.44", "24 -0.15", "25 0.62", "26 0.12", "27 -0.14", "28 -0.18", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.03", "32 -0.15", "33 -0.15", "34 0.19", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "5 -0.81", "58 0.37", "59 0.15", "6 -0.73", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.48", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "9 0.27" } }, { 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 { 106, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 1 7 19 21 25 26 rings", "6 18 19 20 21 22 24 rings", "6 27 29 30 32 33 34 rings", "6 31 35 36 37 38 39 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }