PC-Compounds ::= { { id { id cid 51546391 }, 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, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 13, 19, 16, 24, 19, 23, 15, 50, 21, 58, 22, 59, 24, 31, 14, 25, 44, 17, 47, 48, 20, 30, 56, 27, 69, 70, 33, 73, 74, 14, 15, 34, 18, 35, 16, 36, 17, 37, 18, 38, 39, 40, 21, 41, 21, 22, 42, 43, 23, 26, 45, 46, 27, 49, 29, 51, 52, 53, 54, 55, 28, 57, 32, 60, 61, 62, 63, 64, 65, 66, 67, 32, 33, 68, 71, 72 }, order { 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, 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, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 13, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 18, bottom 16, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 21, bottom 3, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 22, bottom 21, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 19, bottom 20, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 23, bottom 20, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 7, bottom 27, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 11, top 24, bottom 28, below 57, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -16836, 10, -4 }, { 30356, 10, -4 }, { -31, 10, -1 }, { 4576, 10, -4 }, { -3406, 10, -3 }, { -59001, 10, -4 }, { 48122, 10, -4 }, { -14995, 10, -4 }, { 33664, 10, -4 }, { -61819, 10, -4 }, { 33121, 10, -4 }, { 72781, 10, -4 }, { -5592, 10, -4 }, { -3555, 10, -4 }, { 6566, 10, -4 }, { 19664, 10, -4 }, { 21513, 10, -4 }, { 9396, 10, -4 }, { -26901, 10, -4 }, { -50082, 10, -4 }, { -38759, 10, -4 }, { -5347, 10, -3 }, { -4061, 10, -3 }, { 3772, 10, -3 }, { -16044, 10, -4 }, { -6356, 10, -3 }, { 43571, 10, -4 }, { 53524, 10, -4 }, { -27879, 10, -4 }, { -60243, 10, -4 }, { 5938, 10, -3 }, { 62179, 10, -4 }, { 68274, 10, -4 }, { -7031, 10, -4 }, { -2988, 10, -4 }, { 7209, 10, -4 }, { 19427, 10, -4 }, { 22845, 10, -4 }, { 11054, 10, -4 }, { 8615, 10, -4 }, { -22427, 10, -4 }, { -46608, 10, -4 }, { -4224, 10, -3 }, { -23592, 10, -4 }, { -42668, 10, -4 }, { -3614, 10, -3 }, { 41726, 10, -4 }, { 34806, 10, -4 }, { 31206, 10, -4 }, { 4152, 10, -4 }, { -17323, 10, -4 }, { -7065, 10, -4 }, { -65531, 10, -4 }, { -59957, 10, -4 }, { -73224, 10, -4 }, { -63492, 10, -4 }, { 49026, 10, -4 }, { -30816, 10, -4 }, { -61011, 10, -4 }, { 48372, 10, -4 }, { 59793, 10, -4 }, { -26901, 10, -4 }, { -37295, 10, -4 }, { -28523, 10, -4 }, { -56777, 10, -4 }, { -70069, 10, -4 }, { -53775, 10, -4 }, { 7108, 10, -3 }, { 26818, 10, -4 }, { 37289, 10, -4 }, { 62859, 10, -4 }, { 77046, 10, -4 }, { 78295, 10, -4 }, { 79108, 10, -4 } }, y { { 522, 10, -4 }, { 5565, 10, -4 }, { -6749, 10, -4 }, { 16128, 10, -4 }, { 22564, 10, -4 }, { -844, 10, -3 }, { 2568, 10, -4 }, { -27935, 10, -4 }, { -22748, 10, -4 }, { 18901, 10, -4 }, { 34368, 10, -4 }, { -9691, 10, -4 }, { -5264, 10, -4 }, { -19635, 10, -4 }, { 3551, 10, -4 }, { -2579, 10, -4 }, { -16962, 10, -4 }, { -25666, 10, -4 }, { 4495, 10, -4 }, { 14216, 10, -4 }, { 10737, 10, -4 }, { 2126, 10, -4 }, { -3372, 10, -4 }, { 11403, 10, -4 }, { -39582, 10, -4 }, { 5538, 10, -4 }, { 24952, 10, -4 }, { 22979, 10, -4 }, { -48267, 10, -4 }, { 32845, 10, -4 }, { 2027, 10, -4 }, { 11037, 10, -4 }, { -9633, 10, -4 }, { -5385, 10, -4 }, { -19179, 10, -4 }, { 5782, 10, -4 }, { -2752, 10, -4 }, { -16841, 10, -4 }, { -3573, 10, -3 }, { -26729, 10, -4 }, { 12004, 10, -4 }, { 22249, 10, -4 }, { 3854, 10, -4 }, { -22511, 10, -4 }, { -12599, 10, -4 }, { 3787, 10, -4 }, { -17593, 10, -4 }, { -32324, 10, -4 }, { 13309, 10, -4 }, { 14517, 10, -4 }, { -36522, 10, -4 }, { -45814, 10, -4 }, { -3178, 10, -4 }, { 13685, 10, -4 }, { 8451, 10, -4 }, { 13122, 10, -4 }, { 29162, 10, -4 }, { 28656, 10, -4 }, { -1592, 10, -3 }, { 21493, 10, -4 }, { 31914, 10, -4 }, { -51869, 10, -4 }, { -42729, 10, -4 }, { -5699, 10, -3 }, { 39137, 10, -4 }, { 3672, 10, -3 }, { 34246, 10, -4 }, { 9932, 10, -4 }, { 35955, 10, -4 }, { 43394, 10, -4 }, { -18938, 10, -4 }, { -9697, 10, -4 }, { -18092, 10, -4 }, { -1849, 10, -4 } }, z { { -8955, 10, -4 }, { -5084, 10, -4 }, { 8089, 10, -4 }, { 1293, 10, -4 }, { -13525, 10, -4 }, { 3849, 10, -4 }, { 10185, 10, -4 }, { -3369, 10, -4 }, { 595, 10, -4 }, { -4703, 10, -4 }, { -2465, 10, -4 }, { 18931, 10, -4 }, { -2272, 10, -4 }, { -7261, 10, -4 }, { -5242, 10, -4 }, { -202, 10, -4 }, { -5217, 10, -4 }, { -1716, 10, -4 }, { 363, 10, -4 }, { 2753, 10, -4 }, { -7068, 10, -4 }, { 11784, 10, -4 }, { 18098, 10, -4 }, { 5659, 10, -4 }, { -12003, 10, -4 }, { 22793, 10, -4 }, { 1438, 10, -4 }, { -10032, 10, -4 }, { -809, 10, -3 }, { -8472, 10, -4 }, { 2164, 10, -4 }, { -7415, 10, -4 }, { 5097, 10, -4 }, { 8637, 10, -4 }, { -18231, 10, -4 }, { -1596, 10, -3 }, { 10793, 10, -4 }, { -16113, 10, -4 }, { -5734, 10, -4 }, { 9197, 10, -4 }, { 7025, 10, -4 }, { 9416, 10, -4 }, { -14866, 10, -4 }, { -4175, 10, -4 }, { 23639, 10, -4 }, { 25101, 10, -4 }, { -2861, 10, -4 }, { -2704, 10, -4 }, { 14292, 10, -4 }, { 10873, 10, -4 }, { -22456, 10, -4 }, { -11439, 10, -4 }, { 29142, 10, -4 }, { 29156, 10, -4 }, { 18534, 10, -4 }, { -12922, 10, -4 }, { 9996, 10, -4 }, { -6674, 10, -4 }, { 973, 10, -3 }, { -19606, 10, -4 }, { -11077, 10, -4 }, { 2207, 10, -4 }, { -8902, 10, -4 }, { -14674, 10, -4 }, { -207, 10, -4 }, { -11386, 10, -4 }, { -17159, 10, -4 }, { -13541, 10, -4 }, { 5383, 10, -4 }, { -4706, 10, -4 }, { 3131, 10, -4 }, { -1477, 10, -4 }, { 20646, 10, -4 }, { 20496, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312891700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689984, 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 { 116832, 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 18186527604914563337", "10835480 77 18263923238260150493", "12107183 9 18410285905427922474", "12403259 415 18336558109987313039", "12422481 6 18113901584734338988", "13583140 156 17241308227418469654", "13782708 43 13407335354347140880", "14117953 113 18340484453225705676", "14790565 3 18339644541583398111", "15183329 4 13182749112592303820", "17913733 40 18343025458630121507", "17980427 23 17676213476918356765", "21033648 29 18341600517162074849", "21236236 1 18198907100594510399", "21859007 373 18188769418644488284", "22223350 30 18128529568882071640", "23559900 14 17751657446447602415", "2838139 119 18410290324284449629", "3178227 256 18409738352526244512", "335352 9 18411979153371322132", "3680242 22 18409728461606496978", "4058900 60 18270408174650623987", "4073 2 17749396957255584049", "4093350 32 16773527559860168598", "5104073 3 18269264837551249178", "5969126 39 10809335667933691083", "59755656 520 18130794472978287799", "6086070 43 17275099574610904434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61313, 10, -2 }, { 1821, 10, -2 }, { 431, 10, -2 }, { 135, 10, -2 }, { 706, 10, -2 }, { 367, 10, -2 }, { -58, 10, -2 }, { -1037, 10, -2 }, { -564, 10, -2 }, { -279, 10, -2 }, { 208, 10, -2 }, { -108, 10, -2 }, { -4, 10, -2 }, { -62, 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 { 1251249, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 55, 54, 44, 24, 10, 32, 14, 29, 51, 52, 27, 31, 48, 8, 56, 12, 19, 11, 50, 39, 30, 34, 9, 26, 47, 13, 42, 45, 25, 23, 43, 53, 38, 49, 36, 16, 15, 41, 5, 3, 6, 21, 40, 22, 18, 35, 20, 37, 46, 17, 33, 4, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 -0.9", "11 -0.99", "12 -0.99", "13 0.28", "14 0.27", "15 0.28", "16 0.28", "17 0.27", "19 0.56", "2 -0.56", "20 0.27", "21 0.28", "22 0.28", "23 0.28", "24 0.56", "25 0.27", "27 0.27", "28 0.14", "3 -0.56", "30 0.27", "31 -0.06", "32 -0.29", "33 0.41", "4 -0.68", "44 0.36", "47 0.36", "48 0.36", "5 -0.68", "50 0.4", "56 0.36", "58 0.4", "59 0.4", "6 -0.68", "68 0.15", "69 0.36", "7 -0.36", "70 0.36", "73 0.36", "74 0.36", "8 -0.9", "9 -0.99" } }, { 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 { 112, 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 { "23", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "6 13 14 15 16 17 18 rings", "6 3 19 20 21 22 23 rings", "6 7 24 27 28 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }