PC-Compounds ::= { { id { id cid 60193895 }, 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 }, element { o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 16, 21, 51, 26, 27, 8, 9, 20, 10, 12, 16, 13, 19, 23, 8, 9, 10, 11, 28, 29, 30, 31, 32, 33, 13, 15, 13, 21, 34, 16, 17, 18, 35, 19, 22, 18, 36, 37, 38, 39, 24, 40, 41, 42, 43, 44, 25, 45, 46, 47, 48, 26, 49, 26, 50, 52, 53, 54 }, order { double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 21, below 34, parity clockwise, 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 }, conformers { { x { { -43555, 10, -4 }, { -3026, 10, -3 }, { 57373, 10, -4 }, { -7854, 10, -4 }, { -23579, 10, -4 }, { 10283, 10, -4 }, { -6355, 10, -4 }, { -1369, 10, -4 }, { -7713, 10, -4 }, { -19581, 10, -4 }, { 3957, 10, -4 }, { -14579, 10, -4 }, { -536, 10, -4 }, { -39483, 10, -4 }, { 17874, 10, -4 }, { -35777, 10, -4 }, { -48725, 10, -4 }, { -34187, 10, -4 }, { 21624, 10, -4 }, { 883, 10, -4 }, { -16732, 10, -4 }, { 27829, 10, -4 }, { 9948, 10, -4 }, { 34792, 10, -4 }, { 41031, 10, -4 }, { 44449, 10, -4 }, { 60242, 10, -4 }, { -5532, 10, -4 }, { 9476, 10, -4 }, { 701, 10, -4 }, { -1692, 10, -3 }, { -1832, 10, -3 }, { -27466, 10, -4 }, { -1696, 10, -3 }, { -40922, 10, -4 }, { -52273, 10, -4 }, { -55829, 10, -4 }, { -31512, 10, -4 }, { -2799, 10, -3 }, { -3496, 10, -4 }, { 10931, 10, -4 }, { 1938, 10, -4 }, { -14605, 10, -4 }, { -10445, 10, -4 }, { 25481, 10, -4 }, { 12878, 10, -4 }, { -25, 10, -4 }, { 16891, 10, -4 }, { 36919, 10, -4 }, { 48638, 10, -4 }, { -31444, 10, -4 }, { 70962, 10, -4 }, { 55, 10, -1 }, { 58318, 10, -4 } }, y { { 8095, 10, -4 }, { -23565, 10, -4 }, { -6736, 10, -4 }, { 37174, 10, -4 }, { -1002, 10, -4 }, { -16255, 10, -4 }, { 16477, 10, -4 }, { 29537, 10, -4 }, { 25185, 10, -4 }, { 11536, 10, -4 }, { 492, 10, -3 }, { -12763, 10, -4 }, { -805, 10, -3 }, { -14158, 10, -4 }, { 4797, 10, -4 }, { -1362, 10, -4 }, { -13757, 10, -4 }, { -16925, 10, -4 }, { -8709, 10, -4 }, { 47543, 10, -4 }, { -19521, 10, -4 }, { 14488, 10, -4 }, { -30737, 10, -4 }, { -12887, 10, -4 }, { 10434, 10, -4 }, { -3053, 10, -4 }, { -20704, 10, -4 }, { 31618, 10, -4 }, { 3074, 10, -3 }, { 24496, 10, -4 }, { 23701, 10, -4 }, { 9399, 10, -4 }, { 19087, 10, -4 }, { -19916, 10, -4 }, { -22648, 10, -4 }, { -4224, 10, -4 }, { -21861, 10, -4 }, { -27141, 10, -4 }, { -943, 10, -3 }, { 5198, 10, -3 }, { 43994, 10, -4 }, { 55578, 10, -4 }, { -12734, 10, -4 }, { -28384, 10, -4 }, { 25076, 10, -4 }, { -34271, 10, -4 }, { -34335, 10, -4 }, { -34449, 10, -4 }, { -23498, 10, -4 }, { 1798, 10, -3 }, { -27806, 10, -4 }, { -21812, 10, -4 }, { -25979, 10, -4 }, { -25128, 10, -4 } }, z { { -3387, 10, -4 }, { 20506, 10, -4 }, { -6143, 10, -4 }, { 772, 10, -4 }, { 4501, 10, -4 }, { 2814, 10, -4 }, { 494, 10, -3 }, { 11617, 10, -4 }, { -7826, 10, -4 }, { 11188, 10, -4 }, { 3604, 10, -4 }, { 6106, 10, -4 }, { 4358, 10, -4 }, { -9204, 10, -4 }, { 905, 10, -4 }, { -2419, 10, -4 }, { -21019, 10, -4 }, { -2297, 10, -3 }, { 653, 10, -4 }, { -4396, 10, -4 }, { 19635, 10, -4 }, { -1551, 10, -4 }, { 2689, 10, -4 }, { -1636, 10, -4 }, { -3868, 10, -4 }, { -386, 10, -3 }, { -6007, 10, -4 }, { 21544, 10, -4 }, { 12461, 10, -4 }, { -14846, 10, -4 }, { -13572, 10, -4 }, { 21865, 10, -4 }, { 10315, 10, -4 }, { -1805, 10, -4 }, { -2606, 10, -4 }, { -24735, 10, -4 }, { -22142, 10, -4 }, { -25375, 10, -4 }, { -27741, 10, -4 }, { -13403, 10, -4 }, { -6959, 10, -4 }, { 2974, 10, -4 }, { 27965, 10, -4 }, { 20857, 10, -4 }, { -1751, 10, -4 }, { 12605, 10, -4 }, { 125, 10, -4 }, { -4891, 10, -4 }, { -1583, 10, -4 }, { -5713, 10, -4 }, { 29175, 10, -4 }, { -7944, 10, -4 }, { -1405, 10, -3 }, { 3828, 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 "03967C6700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 842788, 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 { 50929, 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 17313101922366966663", "10693767 8 18129925892967941735", "10930396 42 17907256131738474528", "11045515 52 18411411830503344581", "11115154 58 17917415567934629245", "11227688 84 18409736178851591699", "11578080 2 17316195036742176269", "12160290 23 17909861775973426280", "12166972 35 17822300122958728510", "12293681 160 18189042106603582833", "12403260 363 18337390444848276636", "12553582 1 18408598158857074633", "12788726 201 18192706748350980425", "13140716 1 18264226806015141608", "13149001 5 18043243750824494243", "13583140 156 15864075394215214032", "13911987 19 18262528116480079422", "14347332 77 18268707213062187222", "14508225 48 18411133649808871396", "14537116 161 17474328771394050125", "14790565 3 17836649626339770473", "14910302 57 17488477273543862478", "14955137 171 18338253647069751457", "15439362 3 18050839224505341133", "16752209 62 18336543833584787850", "16945 1 18191041018431221266", "17349148 13 18260822666623846514", "17357779 13 18410009978636088004", "200 152 18343301474545195134", "20775438 99 17192597891161507351", "21236236 1 18266183834071113156", "221357 26 18337657716257409263", "22182313 1 17610898272633422705", "22907989 373 18115610196018713348", "23175994 123 18263088858704005699", "23402539 116 18342175561658440318", "23419403 2 17826520160745866547", "23558518 356 18047195141937227202", "23559900 14 18261395581175584272", "238 59 18050274071238218039", "23929065 36 18123445234543138688", "2748010 2 18265341779351025256", "283562 15 18411136892661660456", "3286 77 17060616728799039362", "350125 39 18120944906088206408", "46194498 28 17975386313016962229", "532947 4 18052816133284405336", "59755656 520 17603873260757351883", "70251023 43 18272081691304002894", "9709674 26 18267316339411323366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 943, 10, -2 }, { 421, 10, -2 }, { 151, 10, -2 }, { 746, 10, -2 }, { 488, 10, -2 }, { -6, 10, -2 }, { -698, 10, -2 }, { -478, 10, -2 }, { -32, 10, -2 }, { 4, 10, -2 }, { -217, 10, -2 }, { -93, 10, -2 }, { -28, 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 { 1139337, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 5, 4, 3, 7, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.3", "11 -0.16", "12 0.48", "13 -0.33", "14 -0.1", "16 0.63", "17 -0.2", "18 -0.2", "19 -0.15", "2 -0.68", "20 0.27", "21 0.28", "22 -0.15", "23 0.26", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.36", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "39 0.1", "4 -0.69", "45 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.4", "6 0.05", "7 0.16", "8 0.21", "9 0.21" } }, { 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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 6 cation", "4 4 7 8 9 rings", "5 6 11 13 15 19 rings", "6 15 19 22 24 25 26 rings", "6 5 7 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }