PC-Compounds ::= { { id { id cid 53566123 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23 }, aid2 { 22, 23, 16, 24, 7, 13, 15, 8, 14, 16, 20, 24, 45, 8, 9, 25, 10, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 39, 40, 41, 17, 18, 19, 20, 42, 21, 43, 22, 22, 44, 24, 46, 47 }, order { 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, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 10, below 26, 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 }, conformers { { x { { -54344, 10, -4 }, { 11299, 10, -4 }, { -55078, 10, -4 }, { 50029, 10, -4 }, { 13059, 10, -4 }, { -36308, 10, -4 }, { 35521, 10, -4 }, { 27582, 10, -4 }, { 32337, 10, -4 }, { 30633, 10, -4 }, { 45342, 10, -4 }, { 17635, 10, -4 }, { 55343, 10, -4 }, { 7104, 10, -4 }, { 56213, 10, -4 }, { 6128, 10, -4 }, { -8592, 10, -4 }, { -15659, 10, -4 }, { -15454, 10, -4 }, { -2964, 10, -3 }, { -29397, 10, -4 }, { -36564, 10, -4 }, { -57457, 10, -4 }, { -4973, 10, -3 }, { 33333, 10, -4 }, { 2966, 10, -3 }, { 24597, 10, -4 }, { 28646, 10, -4 }, { 33228, 10, -4 }, { 38929, 10, -4 }, { 44162, 10, -4 }, { 48633, 10, -4 }, { 16924, 10, -4 }, { 16697, 10, -4 }, { 55596, 10, -4 }, { 65427, 10, -4 }, { -2368, 10, -4 }, { 5522, 10, -4 }, { 52563, 10, -4 }, { 67058, 10, -4 }, { 54316, 10, -4 }, { -10328, 10, -4 }, { -10066, 10, -4 }, { -34553, 10, -4 }, { -30732, 10, -4 }, { -54785, 10, -4 }, { -68157, 10, -4 } }, y { { -10872, 10, -4 }, { -1593, 10, -3 }, { 27175, 10, -4 }, { 835, 10, -4 }, { -3556, 10, -4 }, { 14164, 10, -4 }, { 616, 10, -4 }, { -4778, 10, -4 }, { 15328, 10, -4 }, { 3121, 10, -4 }, { 21362, 10, -4 }, { 2265, 10, -4 }, { 9921, 10, -4 }, { 3389, 10, -4 }, { -12341, 10, -4 }, { -10134, 10, -4 }, { -10225, 10, -4 }, { 1794, 10, -4 }, { -22317, 10, -4 }, { 1768, 10, -4 }, { -22412, 10, -4 }, { -1038, 10, -3 }, { 4979, 10, -4 }, { 16225, 10, -4 }, { -5128, 10, -4 }, { -15443, 10, -4 }, { 16022, 10, -4 }, { 21247, 10, -4 }, { 13628, 10, -4 }, { -1389, 10, -4 }, { 25675, 10, -4 }, { 29349, 10, -4 }, { -7489, 10, -4 }, { 10072, 10, -4 }, { 5196, 10, -4 }, { 13405, 10, -4 }, { -1056, 10, -4 }, { 13836, 10, -4 }, { -18886, 10, -4 }, { -11537, 10, -4 }, { -17244, 10, -4 }, { 1124, 10, -3 }, { -31757, 10, -4 }, { -3198, 10, -3 }, { 22286, 10, -4 }, { 4478, 10, -4 }, { 7156, 10, -4 } }, z { { -2451, 10, -4 }, { -13717, 10, -4 }, { -287, 10, -3 }, { -1939, 10, -4 }, { 5912, 10, -4 }, { -3325, 10, -4 }, { -4259, 10, -4 }, { 7574, 10, -4 }, { -6997, 10, -4 }, { 20365, 10, -4 }, { -12188, 10, -4 }, { 28223, 10, -4 }, { -1213, 10, -3 }, { 17319, 10, -4 }, { -2782, 10, -4 }, { -4185, 10, -4 }, { -3474, 10, -4 }, { -364, 10, -3 }, { -2697, 10, -4 }, { -2858, 10, -4 }, { -2147, 10, -4 }, { -2198, 10, -4 }, { 5429, 10, -4 }, { -965, 10, -4 }, { -13353, 10, -4 }, { 9093, 10, -4 }, { -14746, 10, -4 }, { 1398, 10, -4 }, { 18933, 10, -4 }, { 25924, 10, -4 }, { -22179, 10, -4 }, { -5435, 10, -4 }, { 33187, 10, -4 }, { 3582, 10, -3 }, { -22035, 10, -4 }, { -9681, 10, -4 }, { 20463, 10, -4 }, { 14439, 10, -4 }, { 5197, 10, -4 }, { -1436, 10, -4 }, { -12397, 10, -4 }, { -4509, 10, -4 }, { -2598, 10, -4 }, { -1745, 10, -4 }, { -5835, 10, -4 }, { 16037, 10, -4 }, { 4706, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03315AAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686732, 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 { 40615, 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 { "10 15 18187093828492998329", "10366900 7 18131064978798623307", "10447042 23 9727630575245543024", "10595046 47 18262801907702138574", "10670039 82 18411134719139702965", "11595378 159 17458620078199339381", "11796584 16 18201721752315905934", "12107183 9 17973433317671815754", "12236239 1 17749105612575908551", "12390115 104 18202008690627660425", "12403259 415 17846211194112526307", "12596602 18 17385723612897988121", "12788726 201 17916587514396515441", "12892183 10 15792006719694262813", "12895836 83 18341335612411408348", "13134695 92 15195283187682344322", "13533116 47 16443613624094133395", "13583140 156 16443057284406636373", "13631057 29 16662340735134226891", "13782708 43 17345752039917533223", "14251752 14 18343585110016867922", "14251757 5 18413111688501840745", "14341114 328 17603299375416027729", "14347329 18 18341049640567035265", "14739800 52 18119512470181498000", "14790565 3 18334862735708028477", "14849402 71 17386001832585666796", "15183329 4 18411706478286748124", "15238133 3 18339067220964732472", "15806764 133 17559958894912967865", "15848700 24 15410624692182797194", "1601671 61 18413107255678957084", "17357779 13 16343713140060929376", "1813 80 14835861607138821352", "18186145 218 16845004714500241811", "21033648 29 17846203497267368523", "21503847 285 17967533484743705956", "21792961 116 17917163749190165486", "22079108 93 16660648491695377800", "221357 26 16630527319434756329", "22224240 67 14924229365031618672", "22393880 68 17060326457719114375", "23536379 177 18408042909996428886", "23559900 14 18271243798718590895", "23569914 2 17765101307611420960", "3004659 81 18343305834659940590", "3009799 131 16774075155500457850", "32948 21 18201719557143927642", "3298306 158 17775568636900843950", "4098825 35 18409735084387954236", "4340502 62 16008749129981978232", "474 4 16951129615763176044", "5104073 3 18040431139977377896", "542803 24 18259985989408378679", "54446538 1 18333448763506710709", "56616090 163 18272654528350988047", "59682541 52 16271643374170515861", "59755656 520 16805608087917239634", "633830 44 17458627865101309532", "7808743 9 18409167714602176109", "9971528 1 13973690542159980186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47108, 10, -2 }, { 141, 10, -1 }, { 217, 10, -2 }, { 157, 10, -2 }, { 306, 10, -2 }, { 43, 10, -2 }, { -131, 10, -2 }, { 512, 10, -2 }, { 306, 10, -2 }, { 186, 10, -2 }, { 71, 10, -2 }, { -202, 10, -2 }, { 23, 10, -2 }, { -74, 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 { 1000708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 266, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 30, 22, 19, 60, 80, 55, 91, 46, 73, 82, 75, 58, 39, 44, 17, 81, 52, 18, 74, 42, 3, 83, 47, 4, 6, 49, 87, 24, 79, 76, 63, 78, 45, 62, 5, 16, 2, 53, 72, 92, 77, 51, 15, 93, 27, 68, 10, 48, 65, 29, 26, 66, 67, 56, 61, 38, 11, 34, 57, 14, 43, 33, 84, 40, 21, 13, 37, 20, 64, 54, 88, 32, 41, 36, 9, 89, 69, 12, 7, 90, 71, 85, 28, 50, 23, 31, 8, 86, 59, 70, 35 } } } } }, 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 -0.33", "13 0.27", "14 0.3", "15 0.27", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 0.1", "23 0.29", "24 0.57", "3 -0.57", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "5 -0.66", "6 -0.55", "7 0.27", "8 0.3" } }, { 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 { 56, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "5 4 7 9 11 13 rings", "5 5 8 10 12 14 rings", "6 1 6 20 22 23 24 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }