PC-Compound ::= { id { id cid 387872 }, 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 }, element { f, f, o, o, o, o, o, o, o, o, n, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 8, value -1 }, { aid 15, value 1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 41, 41, 42, 42, 45, 45, 45, 46, 46, 46 }, aid2 { 43, 44, 19, 20, 39, 45, 40, 46, 15, 16, 15, 16, 12, 17, 20, 18, 19, 17, 19, 23, 18, 20, 24, 37, 38, 21, 47, 22, 48, 25, 27, 26, 28, 29, 31, 30, 32, 33, 49, 34, 50, 35, 51, 36, 52, 37, 53, 38, 54, 41, 55, 42, 56, 39, 57, 40, 58, 39, 59, 40, 60, 43, 44, 43, 61, 44, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 11, top 13, bottom 21, below 47, parity any, type tetrahedral }, tetrahedral { center 18, above 12, top 14, bottom 22, below 48, 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, 65, 66, 67, 68 }, conformers { { x { { 72595, 10, -4 }, { -72603, 10, -4 }, { 8771, 10, -4 }, { -8777, 10, -4 }, { 36245, 10, -4 }, { -36226, 10, -4 }, { 61301, 10, -4 }, { -61305, 10, -4 }, { 76938, 10, -4 }, { -76943, 10, -4 }, { 1786, 10, -4 }, { -1791, 10, -4 }, { 20619, 10, -4 }, { -20624, 10, -4 }, { 65173, 10, -4 }, { -65178, 10, -4 }, { 16328, 10, -4 }, { -16333, 10, -4 }, { 9027, 10, -4 }, { -9033, 10, -4 }, { 21592, 10, -4 }, { -21591, 10, -4 }, { 33685, 10, -4 }, { -3369, 10, -3 }, { 18916, 10, -4 }, { -18909, 10, -4 }, { 29193, 10, -4 }, { -29191, 10, -4 }, { 42824, 10, -4 }, { -42829, 10, -4 }, { 37793, 10, -4 }, { -37801, 10, -4 }, { 23836, 10, -4 }, { -23822, 10, -4 }, { 34111, 10, -4 }, { -34104, 10, -4 }, { 55951, 10, -4 }, { -55956, 10, -4 }, { 31432, 10, -4 }, { -3142, 10, -3 }, { 50921, 10, -4 }, { -50929, 10, -4 }, { 59999, 10, -4 }, { -60006, 10, -4 }, { 33136, 10, -4 }, { -33111, 10, -4 }, { 18866, 10, -4 }, { -18875, 10, -4 }, { 13075, 10, -4 }, { -13068, 10, -4 }, { 31358, 10, -4 }, { -31361, 10, -4 }, { 39652, 10, -4 }, { -39654, 10, -4 }, { 31173, 10, -4 }, { -31181, 10, -4 }, { 21394, 10, -4 }, { -21376, 10, -4 }, { 40025, 10, -4 }, { -40019, 10, -4 }, { 54106, 10, -4 }, { -54114, 10, -4 }, { 37508, 10, -4 }, { 37744, 10, -4 }, { 22348, 10, -4 }, { -22323, 10, -4 }, { -37484, 10, -4 }, { -37715, 10, -4 } }, y { { 16717, 10, -4 }, { 16675, 10, -4 }, { 8627, 10, -4 }, { 8591, 10, -4 }, { -4132, 10, -3 }, { -41318, 10, -4 }, { 27645, 10, -4 }, { 2769, 10, -3 }, { 26417, 10, -4 }, { 26426, 10, -4 }, { 5721, 10, -4 }, { 573, 10, -3 }, { 7622, 10, -4 }, { 7623, 10, -4 }, { 24411, 10, -4 }, { 24429, 10, -4 }, { 6024, 10, -4 }, { 6028, 10, -4 }, { 7381, 10, -4 }, { 7363, 10, -4 }, { -6481, 10, -4 }, { -6477, 10, -4 }, { 9942, 10, -4 }, { 9932, 10, -4 }, { -18838, 10, -4 }, { -18834, 10, -4 }, { -5846, 10, -4 }, { -5843, 10, -4 }, { 15982, 10, -4 }, { 1599, 10, -3 }, { 6238, 10, -4 }, { 6198, 10, -4 }, { -30544, 10, -4 }, { -30542, 10, -4 }, { -17555, 10, -4 }, { -17552, 10, -4 }, { 18293, 10, -4 }, { 18292, 10, -4 }, { -29903, 10, -4 }, { -29901, 10, -4 }, { 8551, 10, -4 }, { 8501, 10, -4 }, { 14579, 10, -4 }, { 14547, 10, -4 }, { -53606, 10, -4 }, { -53605, 10, -4 }, { 14967, 10, -4 }, { 14972, 10, -4 }, { -19595, 10, -4 }, { -19591, 10, -4 }, { 3701, 10, -4 }, { 3704, 10, -4 }, { 19023, 10, -4 }, { 19053, 10, -4 }, { 1178, 10, -4 }, { 1124, 10, -4 }, { -39793, 10, -4 }, { -39791, 10, -4 }, { -16991, 10, -4 }, { -16989, 10, -4 }, { 558, 10, -3 }, { 5506, 10, -4 }, { -54032, 10, -4 }, { -61642, 10, -4 }, { -55501, 10, -4 }, { -55495, 10, -4 }, { -54035, 10, -4 }, { -61641, 10, -4 } }, z { { 2295, 10, -3 }, { -22961, 10, -4 }, { 27231, 10, -4 }, { -27231, 10, -4 }, { -30785, 10, -4 }, { 30804, 10, -4 }, { -14329, 10, -4 }, { 14293, 10, -4 }, { 1029, 10, -4 }, { -106, 10, -3 }, { -6559, 10, -4 }, { 6563, 10, -4 }, { 6542, 10, -4 }, { -6539, 10, -4 }, { -2841, 10, -4 }, { 2813, 10, -4 }, { -7439, 10, -4 }, { 7443, 10, -4 }, { 15065, 10, -4 }, { -15063, 10, -4 }, { -13604, 10, -4 }, { 13611, 10, -4 }, { 10634, 10, -4 }, { -10634, 10, -4 }, { -7699, 10, -4 }, { 771, 10, -3 }, { -25287, 10, -4 }, { 25295, 10, -4 }, { 1946, 10, -4 }, { -1958, 10, -4 }, { 23474, 10, -4 }, { -23464, 10, -4 }, { -13471, 10, -4 }, { 13486, 10, -4 }, { -31059, 10, -4 }, { 3107, 10, -3 }, { 6058, 10, -4 }, { -6074, 10, -4 }, { -25151, 10, -4 }, { 25166, 10, -4 }, { 27587, 10, -4 }, { -2758, 10, -3 }, { 18879, 10, -4 }, { -18885, 10, -4 }, { -2423, 10, -3 }, { 24252, 10, -4 }, { -1324, 10, -3 }, { 13243, 10, -4 }, { 1428, 10, -4 }, { -1417, 10, -4 }, { -30005, 10, -4 }, { 30011, 10, -4 }, { -7985, 10, -4 }, { 7966, 10, -4 }, { 30428, 10, -4 }, { -30407, 10, -4 }, { -8357, 10, -4 }, { 8374, 10, -4 }, { -40157, 10, -4 }, { 40168, 10, -4 }, { 37536, 10, -4 }, { -37521, 10, -4 }, { -14197, 10, -4 }, { -30069, 10, -4 }, { -2414, 10, -3 }, { 24162, 10, -4 }, { 14219, 10, -4 }, { 30093, 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 "0005EB2000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1764305, 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 { 81621, 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 { "10906281 52 18410570686622557121", "11445158 3 17767415942848628064", "11578080 2 18410584980267962754", "11763715 3 16370721578351260558", "12597179 24 18410562990035537159", "12633046 712 17910711736942232214", "12977781 61 18410863156710491658", "13540713 4 18338818756811986599", "13636023 51 18261666001048919170", "14004853 49 17604164682851790746", "14118638 360 17560787824350753941", "15021287 119 13840258191636977447", "15219462 58 17986700128083190232", "17980427 23 15791728650784834190", "21033648 29 18262254239637781161", "21796203 349 16984666760831812846", "21814621 53 18129947763816416845", "21987440 362 16519593059754052341", "23191077 185 17700405885626606113", "23569914 152 14258846520223590173", "244849 19 18271257053272204011", "255183 313 17530959181900692377", "4073 2 18059846282009363231", "42767 28 15913036664169554564", "57527295 17 17489579066015575733", "6669772 16 18116134607331216931", "6691757 9 18040986359142718593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 85527, 10, -2 }, { 1715, 10, -2 }, { 518, 10, -2 }, { 401, 10, -2 }, { 1, 10, -2 }, { 896, 10, -2 }, { 0, 10, 0 }, { -1739, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 314, 10, -2 }, { 889, 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 { 1904315, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 46, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 4, 1, 10, 12, 11, 6, 3, 7, 5, 2, 9, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "60", "1 -0.19", "10 -0.52", "11 -0.36", "12 -0.36", "13 -0.48", "14 -0.48", "15 0.91", "16 0.91", "17 0.74", "18 0.74", "19 0.69", "2 -0.19", "20 0.69", "21 -0.14", "22 -0.14", "23 0.12", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.13", "38 0.13", "39 0.08", "4 -0.57", "40 0.08", "41 -0.15", "42 -0.15", "43 0.19", "44 0.19", "45 0.28", "46 0.28", "49 0.15", "5 -0.36", "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 -0.36", "60 0.15", "61 0.15", "62 0.15", "7 -0.52", "8 -0.52", "9 -0.52" } }, { 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 { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "5 11 12 13 17 19 rings", "5 11 12 14 18 20 rings", "6 21 25 27 33 35 39 rings", "6 22 26 28 34 36 40 rings", "6 23 29 31 37 41 43 rings", "6 24 30 32 38 42 44 rings" } } }, count { heavy-atom 46, 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 1 } }