PC-Compound ::= { id { id cid 51361387 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 34, 35, 36, 36, 36, 37, 37 }, aid2 { 29, 16, 33, 36, 34, 37, 9, 10, 11, 12, 13, 15, 16, 24, 48, 21, 23, 13, 38, 41, 12, 39, 40, 14, 16, 42, 43, 44, 45, 46, 17, 18, 19, 20, 21, 22, 23, 47, 25, 49, 26, 50, 27, 28, 51, 52, 31, 32, 29, 53, 29, 54, 30, 55, 30, 56, 57, 33, 58, 35, 59, 34, 35, 60, 37, 61, 62, 63, 64 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 14, bottom 16, below 42, parity any, type tetrahedral } }, 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 }, conformers { { x { { -90972, 10, -4 }, { 8561, 10, -4 }, { 6475, 10, -3 }, { 67539, 10, -4 }, { -13533, 10, -4 }, { -39597, 10, -4 }, { 21394, 10, -4 }, { 5501, 10, -4 }, { -24153, 10, -4 }, { -15158, 10, -4 }, { -368, 10, -4 }, { -28681, 10, -4 }, { -37971, 10, -4 }, { 1747, 10, -4 }, { -52601, 10, -4 }, { 10204, 10, -4 }, { 4066, 10, -4 }, { 1316, 10, -4 }, { -56702, 10, -4 }, { -61464, 10, -4 }, { 5915, 10, -4 }, { 4562, 10, -4 }, { 3237, 10, -4 }, { 33142, 10, -4 }, { -69664, 10, -4 }, { -74425, 10, -4 }, { 8218, 10, -4 }, { 6882, 10, -4 }, { -78525, 10, -4 }, { 8713, 10, -4 }, { 4349, 10, -3 }, { 34335, 10, -4 }, { 55025, 10, -4 }, { 56332, 10, -4 }, { 45922, 10, -4 }, { 74324, 10, -4 }, { 78639, 10, -4 }, { -23605, 10, -4 }, { -7586, 10, -4 }, { -14433, 10, -4 }, { -23421, 10, -4 }, { 479, 10, -4 }, { -29755, 10, -4 }, { -28857, 10, -4 }, { -45522, 10, -4 }, { -39263, 10, -4 }, { -525, 10, -4 }, { 21358, 10, -4 }, { -50121, 10, -4 }, { -58418, 10, -4 }, { 3203, 10, -4 }, { 2988, 10, -4 }, { -72874, 10, -4 }, { -81319, 10, -4 }, { 9682, 10, -4 }, { 7254, 10, -4 }, { 10527, 10, -4 }, { 42571, 10, -4 }, { 26734, 10, -4 }, { 46812, 10, -4 }, { 69869, 10, -4 }, { 82915, 10, -4 }, { 82705, 10, -4 }, { 86344, 10, -4 } }, y { { -28516, 10, -4 }, { -8716, 10, -4 }, { -16355, 10, -4 }, { -33268, 10, -4 }, { 1687, 10, -4 }, { -8768, 10, -4 }, { -2989, 10, -4 }, { 46325, 10, -4 }, { 1044, 10, -3 }, { -11845, 10, -4 }, { 7053, 10, -4 }, { -17801, 10, -4 }, { 523, 10, -3 }, { 21034, 10, -4 }, { -13765, 10, -4 }, { -2566, 10, -4 }, { 32031, 10, -4 }, { 22712, 10, -4 }, { -24639, 10, -4 }, { -7874, 10, -4 }, { 44666, 10, -4 }, { 30664, 10, -4 }, { 35456, 10, -4 }, { -10685, 10, -4 }, { -29623, 10, -4 }, { -12857, 10, -4 }, { 55587, 10, -4 }, { 41756, 10, -4 }, { -23732, 10, -4 }, { 54231, 10, -4 }, { -9819, 10, -4 }, { -19164, 10, -4 }, { -17478, 10, -4 }, { -2576, 10, -3 }, { -26723, 10, -4 }, { -26944, 10, -4 }, { -28985, 10, -4 }, { 11234, 10, -4 }, { -18905, 10, -4 }, { -11671, 10, -4 }, { 2059, 10, -3 }, { 6554, 10, -4 }, { -2748, 10, -3 }, { -19573, 10, -4 }, { 11721, 10, -4 }, { 5953, 10, -4 }, { 14512, 10, -4 }, { 2907, 10, -4 }, { -29384, 10, -4 }, { 515, 10, -4 }, { 21305, 10, -4 }, { 3738, 10, -3 }, { -3807, 10, -3 }, { -8296, 10, -4 }, { 65468, 10, -4 }, { 40676, 10, -4 }, { 6294, 10, -3 }, { -3288, 10, -4 }, { -20426, 10, -4 }, { -33247, 10, -4 }, { -36041, 10, -4 }, { -24166, 10, -4 }, { -19769, 10, -4 }, { -36734, 10, -4 } }, z { { -5803, 10, -4 }, { 17135, 10, -4 }, { -171, 10, -2 }, { 6077, 10, -4 }, { 4607, 10, -4 }, { -616, 10, -4 }, { -1655, 10, -4 }, { 17587, 10, -4 }, { -509, 10, -4 }, { -843, 10, -4 }, { 1176, 10, -4 }, { 3153, 10, -4 }, { 3509, 10, -4 }, { 6611, 10, -4 }, { -1932, 10, -4 }, { 663, 10, -3 }, { -1761, 10, -4 }, { 20377, 10, -4 }, { 5783, 10, -4 }, { -10949, 10, -4 }, { 4231, 10, -4 }, { -15739, 10, -4 }, { 25315, 10, -4 }, { 95, 10, -4 }, { 4479, 10, -4 }, { -12254, 10, -4 }, { -4091, 10, -4 }, { -23821, 10, -4 }, { -454, 10, -3 }, { -17986, 10, -4 }, { -9222, 10, -4 }, { 11111, 10, -4 }, { -751, 10, -3 }, { 3664, 10, -4 }, { 12903, 10, -4 }, { -16254, 10, -4 }, { -1861, 10, -4 }, { -11454, 10, -4 }, { 2691, 10, -4 }, { -11809, 10, -4 }, { 3538, 10, -4 }, { -9684, 10, -4 }, { -1902, 10, -4 }, { 13984, 10, -4 }, { -1073, 10, -4 }, { 14387, 10, -4 }, { 27225, 10, -4 }, { -9949, 10, -4 }, { 13006, 10, -4 }, { -17154, 10, -4 }, { -21004, 10, -4 }, { 35991, 10, -4 }, { 10503, 10, -4 }, { -19297, 10, -4 }, { 233, 10, -4 }, { -34619, 10, -4 }, { -24217, 10, -4 }, { -17868, 10, -4 }, { 18688, 10, -4 }, { 21548, 10, -4 }, { -20467, 10, -4 }, { -22439, 10, -4 }, { 2485, 10, -4 }, { -1265, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB66B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1364585, 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 { 6605, 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 { "10079526 1005 10375868606225006526", "10169797 241 17460881941243057307", "102385 1 17834675280875310359", "10369192 42 9799688199580727851", "10411042 1 18411698772725061273", "10554248 39 18121479505806350711", "10721379 63 18194693789243024805", "11115154 58 18259988141725161621", "11297750 10 18411127048655341621", "11331351 85 18060414716277422071", "11411753 3 17751072725853713419", "11607047 74 17913479427311553457", "11720765 8 18337955704703585693", "12166972 35 18412544340760098243", "12342043 65 17560240194530008446", "12522641 126 18193556907468563159", "12788726 201 18117274757828635354", "131258 43 18271258187555189188", "13248334 5 18122906692119233465", "13540713 5 18129121042589103137", "13631057 29 18338516314606452674", "13673619 4 17775281630480905562", "13692115 27 18412258420313044105", "14068700 675 18272933817357955507", "14114211 68 17830747808951809405", "14190465 44 9077954443435028158", "14340393 91 18113051632772010957", "14556957 393 17896619305605039398", "14675019 173 18412260662027932271", "15198563 99 18264208019744118012", "15219463 3 14936818515334979680", "15264996 74 17460596905917611204", "15439362 3 18047751782716040301", "15444296 121 18339926992504518209", "15664458 79 18264781033038833829", "15876981 60 18115600231183098420", "15979999 66 18333448759359625357", "16990366 60 18335411391768215811", "16991971 28 18413396435922267478", "17686467 74 18342170043680480618", "19303781 99 18200300126625649383", "20554085 129 11386365971449703798", "20771845 65 18131070467560807625", "20775438 99 17832128795308642763", "21049683 271 18409448124321703628", "21120745 212 18267595619591232816", "21130935 74 18124033701530826763", "21344244 246 18263932197097498396", "21365058 113 18335701663275161541", "21716022 299 18338530740826963916", "21796203 349 18048071624656874851", "23523766 6 18411139159977417117", "23523787 8 15719393944740233587", "23559900 14 18262794202994922579", "23576562 1 18187364329644054685", "24771750 20 17683813476824482364", "255183 451 18411417341093656111", "3504750 166 17757827836867406906", "3552219 110 18201452350375921424", "3627633 1 18267303136196922656", "4017518 198 17834964445004049988", "4046055 25 18190182295533803572", "4408954 87 16910342953212146057", "508180 173 18187361022307538497", "5219985 9 18411703162171289642", "6057620 51 18334021567233850182", "6086070 43 18335125476860034285", "6697151 62 18268123475593335535", "6700243 42 17840334150270347388", "9962374 69 18128809923732446695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71664, 10, -2 }, { 1993, 10, -2 }, { 753, 10, -2 }, { 178, 10, -2 }, { 1394, 10, -2 }, { 1312, 10, -2 }, { -14, 10, -2 }, { -4091, 10, -2 }, { 738, 10, -2 }, { -449, 10, -2 }, { 94, 10, -2 }, { -12, 10, -1 }, { 184, 10, -2 }, { -24, 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 { 1589685, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3818, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 33, 88, 77, 105, 65, 106, 87, 100, 12, 44, 68, 95, 62, 22, 109, 10, 91, 25, 45, 111, 56, 107, 85, 113, 98, 92, 13, 103, 96, 70, 120, 69, 97, 6, 55, 64, 39, 52, 60, 73, 58, 27, 47, 38, 20, 82, 71, 41, 18, 80, 35, 118, 117, 99, 46, 75, 19, 115, 63, 119, 112, 110, 16, 78, 94, 48, 49, 7, 76, 102, 93, 50, 43, 108, 4, 14, 31, 90, 30, 79, 34, 104, 59, 11, 81, 26, 37, 89, 54, 29, 32, 5, 84, 114, 15, 51, 116, 61, 40, 21, 74, 23, 36, 67, 121, 24, 17, 53, 83, 28, 72, 3, 101, 66, 8, 86, 42, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "50", "1 -0.19", "10 0.27", "11 0.47", "12 0.37", "13 0.37", "14 -0.14", "15 0.1", "16 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.31", "22 -0.15", "23 0.16", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "35 -0.15", "36 0.28", "37 0.28", "4 -0.36", "47 0.15", "48 0.37", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "7 -0.55", "8 -0.62", "9 0.27" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "1 8 acceptor", "6 15 19 20 25 26 29 rings", "6 17 21 22 27 28 30 rings", "6 24 31 32 33 34 35 rings", "6 3 4 33 34 36 37 rings", "6 5 6 9 10 12 13 rings", "6 8 14 17 18 21 23 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } }