PC-Compounds ::= { { id { id cid 66507852 }, 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 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 35, 36, 36, 36 }, aid2 { 16, 30, 16, 7, 10, 12, 9, 10, 13, 10, 34, 34, 8, 11, 37, 9, 16, 14, 17, 18, 15, 38, 39, 19, 40, 41, 42, 43, 44, 23, 24, 20, 45, 21, 46, 25, 26, 22, 47, 22, 48, 27, 28, 49, 29, 50, 32, 51, 33, 52, 53, 54, 55, 31, 56, 31, 57, 36, 58, 59, 62, 35, 60, 35, 61, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, double, single, triple, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 11, below 37, 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 }, conformers { { x { { -3965, 10, -4 }, { -15817, 10, -4 }, { -9506, 10, -4 }, { 11398, 10, -4 }, { 7, 10, -1 }, { 29876, 10, -4 }, { -13149, 10, -4 }, { -389, 10, -3 }, { 7749, 10, -4 }, { 3299, 10, -4 }, { -1368, 10, -3 }, { -19618, 10, -4 }, { 23811, 10, -4 }, { 17561, 10, -4 }, { -27816, 10, -4 }, { -8743, 10, -4 }, { -25706, 10, -4 }, { -2144, 10, -4 }, { 3542, 10, -3 }, { -26196, 10, -4 }, { -2633, 10, -4 }, { -14659, 10, -4 }, { -39443, 10, -4 }, { -23795, 10, -4 }, { 48277, 10, -4 }, { 33331, 10, -4 }, { -15178, 10, -4 }, { -47049, 10, -4 }, { -31402, 10, -4 }, { -7839, 10, -4 }, { -43028, 10, -4 }, { 59044, 10, -4 }, { 44098, 10, -4 }, { 19236, 10, -4 }, { 56954, 10, -4 }, { -1797, 10, -4 }, { -23144, 10, -4 }, { -15097, 10, -4 }, { -26347, 10, -4 }, { 22554, 10, -4 }, { 26289, 10, -4 }, { 27484, 10, -4 }, { 14603, 10, -4 }, { 18227, 10, -4 }, { -34771, 10, -4 }, { 7335, 10, -4 }, { -35619, 10, -4 }, { 6432, 10, -4 }, { -42736, 10, -4 }, { -148, 10, -2 }, { 50045, 10, -4 }, { 23648, 10, -4 }, { -13121, 10, -4 }, { -7821, 10, -4 }, { -25015, 10, -4 }, { -56109, 10, -4 }, { -28279, 10, -4 }, { -18765, 10, -4 }, { -4226, 10, -4 }, { 69054, 10, -4 }, { 42465, 10, -4 }, { -48953, 10, -4 }, { 65332, 10, -4 }, { 9122, 10, -4 }, { -517, 10, -3 }, { -4574, 10, -4 } }, y { { -29819, 10, -4 }, { -15517, 10, -4 }, { 8241, 10, -4 }, { 992, 10, -3 }, { 22534, 10, -4 }, { 32015, 10, -4 }, { -4342, 10, -4 }, { -7421, 10, -4 }, { -81, 10, -3 }, { 13915, 10, -4 }, { -15723, 10, -4 }, { 13808, 10, -4 }, { 1752, 10, -3 }, { -475, 10, -3 }, { 24259, 10, -4 }, { -17872, 10, -4 }, { -22374, 10, -4 }, { -19483, 10, -4 }, { 11068, 10, -4 }, { -32783, 10, -4 }, { -29892, 10, -4 }, { -36542, 10, -4 }, { 20596, 10, -4 }, { 37615, 10, -4 }, { 12139, 10, -4 }, { 401, 10, -3 }, { -47692, 10, -4 }, { 30288, 10, -4 }, { 47307, 10, -4 }, { -41042, 10, -4 }, { 43643, 10, -4 }, { 6155, 10, -4 }, { -1973, 10, -4 }, { 27518, 10, -4 }, { -901, 10, -4 }, { -53612, 10, -4 }, { -2998, 10, -4 }, { 18029, 10, -4 }, { 6029, 10, -4 }, { 2841, 10, -3 }, { 16324, 10, -4 }, { -6823, 10, -4 }, { -13902, 10, -4 }, { 3026, 10, -4 }, { -1956, 10, -3 }, { -14509, 10, -4 }, { -37905, 10, -4 }, { -32753, 10, -4 }, { 10244, 10, -4 }, { 40644, 10, -4 }, { 1763, 10, -3 }, { 2262, 10, -4 }, { -57222, 10, -4 }, { -46242, 10, -4 }, { -48277, 10, -4 }, { 27438, 10, -4 }, { 57707, 10, -4 }, { -41872, 10, -4 }, { -39646, 10, -4 }, { 6989, 10, -4 }, { -7571, 10, -4 }, { 51189, 10, -4 }, { -5584, 10, -4 }, { -52859, 10, -4 }, { -5503, 10, -3 }, { -62411, 10, -4 } }, z { { -19418, 10, -4 }, { -33236, 10, -4 }, { 3797, 10, -4 }, { -7712, 10, -4 }, { 12384, 10, -4 }, { 9697, 10, -4 }, { -2891, 10, -4 }, { -14399, 10, -4 }, { -16259, 10, -4 }, { 3209, 10, -4 }, { 7257, 10, -4 }, { 12846, 10, -4 }, { -10161, 10, -4 }, { -27114, 10, -4 }, { 5801, 10, -4 }, { -23634, 10, -4 }, { 9647, 10, -4 }, { 14137, 10, -4 }, { -3113, 10, -4 }, { 18919, 10, -4 }, { 23409, 10, -4 }, { 258, 10, -2 }, { -977, 10, -4 }, { 6037, 10, -4 }, { -8417, 10, -4 }, { 8736, 10, -4 }, { 35688, 10, -4 }, { -752, 10, -3 }, { -504, 10, -4 }, { -27414, 10, -4 }, { -7282, 10, -4 }, { -1873, 10, -4 }, { 15281, 10, -4 }, { 10831, 10, -4 }, { 9975, 10, -4 }, { -21526, 10, -4 }, { -7227, 10, -4 }, { 21909, 10, -4 }, { 16656, 10, -4 }, { -10811, 10, -4 }, { -20795, 10, -4 }, { -23013, 10, -4 }, { -32339, 10, -4 }, { -34792, 10, -4 }, { 4357, 10, -4 }, { 12399, 10, -4 }, { 20676, 10, -4 }, { 28677, 10, -4 }, { -1205, 10, -4 }, { 11318, 10, -4 }, { -17627, 10, -4 }, { 13236, 10, -4 }, { 30713, 10, -4 }, { 43672, 10, -4 }, { 40469, 10, -4 }, { -12788, 10, -4 }, { -309, 10, -4 }, { -27487, 10, -4 }, { -37664, 10, -4 }, { -6002, 10, -4 }, { 24445, 10, -4 }, { -12372, 10, -4 }, { 15057, 10, -4 }, { -21223, 10, -4 }, { -11204, 10, -4 }, { -27395, 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 "03F6D44C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1582029, 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 { 35523, 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 { "10258939 38 16836794755712073632", "10305334 12 18116144472739331482", "107951 10 18335705992174687472", "11582403 64 18198328581468705613", "11763715 3 17320455648520591042", "12160290 23 18197802040069318009", "12597179 24 18269280066729904597", "12608794 3 17702389644350512367", "12788726 201 17898598589269116737", "13690498 29 18124337136047171700", "15219462 58 18119807169562732084", "15775530 1 18051449255773566855", "15815584 197 17903090940557045977", "21033648 29 16911490009341813547", "22182313 1 17773061729024973644", "376196 1 18126010355835435181", "4058900 60 18046921372164241296", "469060 322 17119435339318353360", "484985 159 17895183437840346498", "497634 4 17532097283730352534", "59444896 2 17762859270520799215", "9981440 41 18272654493727453575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7092, 10, -1 }, { 828, 10, -2 }, { 728, 10, -2 }, { 308, 10, -2 }, { 685, 10, -2 }, { 636, 10, -2 }, { 97, 10, -2 }, { -1175, 10, -2 }, { -107, 10, -2 }, { -68, 10, -1 }, { -148, 10, -2 }, { -22, 10, -2 }, { 544, 10, -2 }, { 167, 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 { 1538793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 17, 13, 4, 16, 7, 14, 2, 11, 5, 8, 12, 3, 6, 15, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.43", "10 0.55", "11 -0.14", "12 0.51", "13 0.51", "14 0.14", "15 -0.14", "16 0.71", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.79", "30 0.28", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.66", "35 -0.15", "4 -0.52", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "6 -0.56", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.65", "8 -0.12", "9 -0.04" } }, { 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 { 86, 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 { "7", "1 2 acceptor", "1 6 acceptor", "4 3 4 5 10 cation", "6 11 17 18 20 21 22 rings", "6 15 23 24 28 29 31 rings", "6 19 25 26 32 33 35 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 36, 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 1 } } }