PC-Compounds ::= { { id { id cid 365701 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 6, 27, 8, 4, 5, 6, 7, 5, 17, 18, 19, 20, 8, 10, 9, 12, 11, 11, 13, 21, 22, 23, 14, 24, 25, 26, 15, 28, 15, 29, 16, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 3, below 10, parity counterclockwise, 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 }, conformers { { x { { 26741, 10, -4 }, { 274, 10, -3 }, { 15768, 10, -4 }, { 22811, 10, -4 }, { 29016, 10, -4 }, { 15716, 10, -4 }, { 2734, 10, -4 }, { 3018, 10, -4 }, { -8927, 10, -4 }, { 16736, 10, -4 }, { -9226, 10, -4 }, { 3284, 10, -4 }, { -22665, 10, -4 }, { -2206, 10, -3 }, { -30435, 10, -4 }, { -4525, 10, -3 }, { 27811, 10, -4 }, { 18784, 10, -4 }, { 29432, 10, -4 }, { 37954, 10, -4 }, { 16774, 10, -4 }, { 8445, 10, -4 }, { 26107, 10, -4 }, { 9464, 10, -4 }, { 752, 10, -3 }, { -6536, 10, -4 }, { 25128, 10, -4 }, { -26037, 10, -4 }, { -25818, 10, -4 }, { -48821, 10, -4 }, { -48864, 10, -4 }, { -49758, 10, -4 } }, y { { -15302, 10, -4 }, { -27226, 10, -4 }, { 6569, 10, -4 }, { 10159, 10, -4 }, { 13992, 10, -4 }, { -822, 10, -3 }, { 13974, 10, -4 }, { -15379, 10, -4 }, { 7238, 10, -4 }, { -9315, 10, -4 }, { -7142, 10, -4 }, { 2876, 10, -3 }, { 11766, 10, -4 }, { -10926, 10, -4 }, { 897, 10, -4 }, { 154, 10, -4 }, { 2571, 10, -4 }, { 1815, 10, -3 }, { 2453, 10, -3 }, { 8661, 10, -4 }, { -1982, 10, -3 }, { -4309, 10, -4 }, { -4921, 10, -4 }, { 30639, 10, -4 }, { 34211, 10, -4 }, { 3311, 10, -3 }, { -16442, 10, -4 }, { 21886, 10, -4 }, { -20985, 10, -4 }, { -3734, 10, -4 }, { -643, 10, -3 }, { 1002, 10, -3 } }, z { { 2267, 10, -4 }, { 4587, 10, -4 }, { 1078, 10, -4 }, { 14135, 10, -4 }, { 1048, 10, -4 }, { -3383, 10, -4 }, { -1194, 10, -4 }, { 1398, 10, -4 }, { -469, 10, -4 }, { -18639, 10, -4 }, { 1451, 10, -4 }, { -4091, 10, -4 }, { -1295, 10, -4 }, { 2093, 10, -4 }, { 434, 10, -4 }, { 579, 10, -4 }, { 2001, 10, -3 }, { 20273, 10, -4 }, { -1395, 10, -4 }, { -201, 10, -3 }, { -21777, 10, -4 }, { -23743, 10, -4 }, { -2224, 10, -3 }, { -12933, 10, -4 }, { 4402, 10, -4 }, { -6139, 10, -4 }, { 11784, 10, -4 }, { -2787, 10, -4 }, { 3083, 10, -4 }, { 1017, 10, -3 }, { -7387, 10, -4 }, { -925, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0005948500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 599621, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25464, 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 { "10967382 1 18409448106898832081", "10980938 120 18410292493490711073", "11471102 20 18409725158565701581", "12382932 28 18339640160848683537", "12423570 1 10108302219993616856", "12524768 44 18272376343044783175", "12654215 9 18261944151119614685", "12696612 119 18337110180261260581", "13140716 1 18338234856065351625", "13172582 1 18264479753502801033", "13380535 76 18268991058274847334", "14251717 144 18410567423069202951", "15490181 8 18051132793760842623", "15536298 74 18272933817046731715", "15775835 57 18059572546120717977", "161256 15 18341051791944600140", "16945 1 18121212353426953768", "18186145 218 18341056229305050421", "193761 8 17905040348591701600", "20511035 2 17766273554688539960", "20588541 1 18340771541318450856", "20645477 70 18272929385094267335", "21501502 16 18268997483746752576", "21947302 44 18341334469554215150", "2334 1 18410292531649583475", "23402539 116 18341320193262245484", "23463225 33 18334569144544069280", "2748010 2 18410294700623898815", "3060560 45 18059012774775860431", "42630746 31 18340769334248378231", "528886 8 18410569630170813657", "53812653 166 18341893042915012488", "5939293 188 18265611163900592293", "7364860 26 18271242707802100642", "84936 31 16343417289902668566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 503, 10, -2 }, { 242, 10, -2 }, { 1, 10, 0 }, { 462, 10, -2 }, { 12, 10, -2 }, { 22, 10, -2 }, { 46, 10, -2 }, { -42, 10, -2 }, { -1, 10, 0 }, { 5, 10, -2 }, { -67, 10, -2 }, { -11, 10, -2 }, { 42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 695289, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1745, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "21", "1 -0.68", "11 0.01", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.14", "17 0.1", "18 0.1", "19 0.1", "2 -0.57", "20 0.1", "27 0.4", "28 0.15", "29 0.15", "3 -0.05", "4 -0.2", "5 -0.2", "6 0.44", "7 -0.18", "8 0.49" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "5 9 11 13 14 15 rings", "6 3 6 7 8 9 11 rings" } } }, count { heavy-atom 16, 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 } } }