PC-Compounds ::= { { id { id cid 440308 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 43, 44 }, aid2 { 22, 23, 21, 25, 19, 53, 20, 54, 23, 26, 24, 28, 25, 26, 28, 35, 61, 36, 62, 39, 63, 40, 64, 41, 65, 42, 66, 43, 67, 44, 68, 45, 69, 20, 21, 46, 22, 47, 23, 48, 24, 49, 50, 51, 52, 27, 29, 31, 32, 30, 33, 34, 37, 38, 36, 55, 35, 56, 40, 57, 39, 58, 41, 41, 44, 59, 43, 60, 42, 42, 45, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, 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, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double } }, stereo { tetrahedral { center 19, above 3, top 20, bottom 21, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 19, bottom 22, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 23, bottom 19, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 20, bottom 24, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 1, top 5, bottom 21, below 50, 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 }, conformers { { x { { -8509, 10, -4 }, { 27434, 10, -4 }, { 2245, 10, -3 }, { -3659, 10, -4 }, { 62, 10, -2 }, { -3463, 10, -3 }, { 39771, 10, -4 }, { -13175, 10, -4 }, { -52106, 10, -4 }, { 86338, 10, -4 }, { 58267, 10, -4 }, { -1635, 10, -3 }, { 30153, 10, -4 }, { 83256, 10, -4 }, { 10199, 10, -4 }, { -90479, 10, -4 }, { -53568, 10, -4 }, { -8, 10, 0 }, { 13042, 10, -4 }, { -1011, 10, -4 }, { 15453, 10, -4 }, { -11515, 10, -4 }, { 3923, 10, -4 }, { -255, 10, -2 }, { 38876, 10, -4 }, { -3168, 10, -4 }, { 50559, 10, -4 }, { -47704, 10, -4 }, { 353, 10, -4 }, { -56213, 10, -4 }, { 48969, 10, -4 }, { 63131, 10, -4 }, { 13736, 10, -4 }, { -9722, 10, -4 }, { 74114, 10, -4 }, { 59951, 10, -4 }, { -50896, 10, -4 }, { -69517, 10, -4 }, { -6415, 10, -4 }, { 17044, 10, -4 }, { 72523, 10, -4 }, { 6969, 10, -4 }, { -77504, 10, -4 }, { -58882, 10, -4 }, { -72185, 10, -4 }, { 14782, 10, -4 }, { -1566, 10, -4 }, { 16293, 10, -4 }, { -11746, 10, -4 }, { 3721, 10, -4 }, { -25781, 10, -4 }, { -28395, 10, -4 }, { 21329, 10, -4 }, { -3315, 10, -4 }, { 39253, 10, -4 }, { 64386, 10, -4 }, { 21698, 10, -4 }, { -20163, 10, -4 }, { -40581, 10, -4 }, { -73672, 10, -4 }, { 8553, 10, -3 }, { 48924, 10, -4 }, { -2495, 10, -3 }, { 357, 10, -2 }, { 80261, 10, -4 }, { 19892, 10, -4 }, { -92402, 10, -4 }, { -44264, 10, -4 }, { -74643, 10, -4 } }, y { { -14065, 10, -4 }, { -14381, 10, -4 }, { -40194, 10, -4 }, { -50365, 10, -4 }, { 3877, 10, -4 }, { -21738, 10, -4 }, { -18366, 10, -4 }, { 976, 10, -3 }, { -31003, 10, -4 }, { -18087, 10, -4 }, { 10981, 10, -4 }, { 58053, 10, -4 }, { 46706, 10, -4 }, { 194, 10, -4 }, { 6541, 10, -3 }, { -10142, 10, -4 }, { 20297, 10, -4 }, { 14277, 10, -4 }, { -33009, 10, -4 }, { -36867, 10, -4 }, { -17995, 10, -4 }, { -27714, 10, -4 }, { -9868, 10, -4 }, { -30611, 10, -4 }, { -15025, 10, -4 }, { 12608, 10, -4 }, { -11027, 10, -4 }, { -2298, 10, -3 }, { 26509, 10, -4 }, { -13162, 10, -4 }, { -1809, 10, -4 }, { -16471, 10, -4 }, { 3018, 10, -3 }, { 35906, 10, -4 }, { -12698, 10, -4 }, { 1965, 10, -4 }, { -877, 10, -4 }, { -16232, 10, -4 }, { 48972, 10, -4 }, { 43246, 10, -4 }, { -3479, 10, -4 }, { 52642, 10, -4 }, { -7019, 10, -4 }, { 8336, 10, -4 }, { 5265, 10, -4 }, { -36163, 10, -4 }, { -3633, 10, -3 }, { -1542, 10, -3 }, { -28936, 10, -4 }, { -10896, 10, -4 }, { -28925, 10, -4 }, { -40959, 10, -4 }, { -37388, 10, -4 }, { -50922, 10, -4 }, { 2617, 10, -4 }, { -2368, 10, -3 }, { 22993, 10, -4 }, { 33055, 10, -4 }, { 1693, 10, -4 }, { -25817, 10, -4 }, { -2425, 10, -3 }, { 1366, 10, -3 }, { 53739, 10, -4 }, { 38943, 10, -4 }, { 6627, 10, -4 }, { 66098, 10, -4 }, { -19028, 10, -4 }, { 20676, 10, -4 }, { 22174, 10, -4 } }, z { { 6942, 10, -4 }, { 388, 10, -4 }, { 13688, 10, -4 }, { 6583, 10, -4 }, { 4463, 10, -4 }, { 3144, 10, -4 }, { 1941, 10, -3 }, { -6487, 10, -4 }, { 14922, 10, -4 }, { -2993, 10, -4 }, { -28696, 10, -4 }, { 11626, 10, -4 }, { 10104, 10, -4 }, { -23568, 10, -4 }, { 14471, 10, -4 }, { -12705, 10, -4 }, { -14836, 10, -4 }, { -2051, 10, -3 }, { 5693, 10, -4 }, { 10314, 10, -4 }, { 7254, 10, -4 }, { 3979, 10, -4 }, { 1365, 10, -4 }, { 9338, 10, -4 }, { 7698, 10, -4 }, { -93, 10, -4 }, { -546, 10, -4 }, { 6834, 10, -4 }, { 3757, 10, -4 }, { -354, 10, -4 }, { -10895, 10, -4 }, { 2073, 10, -4 }, { 5171, 10, -4 }, { 5937, 10, -4 }, { -5656, 10, -4 }, { -18622, 10, -4 }, { -4277, 10, -4 }, { -3205, 10, -4 }, { 9528, 10, -4 }, { 8762, 10, -4 }, { -16002, 10, -4 }, { 1094, 10, -3 }, { -998, 10, -3 }, { -11052, 10, -4 }, { -13904, 10, -4 }, { -4662, 10, -4 }, { 21255, 10, -4 }, { 17908, 10, -4 }, { -6936, 10, -4 }, { -9574, 10, -4 }, { 20173, 10, -4 }, { 7189, 10, -4 }, { 22931, 10, -4 }, { -312, 10, -3 }, { -12961, 10, -4 }, { 10119, 10, -4 }, { 3378, 10, -4 }, { 4863, 10, -4 }, { -2003, 10, -4 }, { -185, 10, -4 }, { 4489, 10, -4 }, { -29039, 10, -4 }, { 10194, 10, -4 }, { 8219, 10, -4 }, { -30226, 10, -4 }, { 1497, 10, -3 }, { -9249, 10, -4 }, { -12026, 10, -4 }, { -2241, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006B7F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1278044, 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 { 10663, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190206 1 18339092488484220046", "10290309 65 17761774366573000465", "10483366 6 18408887330088248739", "10864689 126 18409726261734149023", "11049842 53 16889496680288796828", "11828042 200 18408889533860217341", "11828042 226 18337392751446161787", "12788726 201 18408891711556498506", "14068700 675 18060702788535000657", "14394314 77 18268431227370380585", "15198563 99 18341624663779163540", "15351339 4 18261669268785958299", "15439362 3 18051407667230829969", "16991971 28 18272931617928901413", "19246450 95 17619319427442782792", "21779490 71 17058062623528710824", "21779490 94 17985258831880055123", "23576562 1 18197774612709054463", "3525247 154 18335976476868748829", "3534868 343 18263363586493608546", "508180 173 18335427918886104170", "5171179 24 18122907791767452595", "5776283 40 18261109703767711427", "6086070 43 18339643451084061739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82043, 10, -2 }, { 2199, 10, -2 }, { 786, 10, -2 }, { 171, 10, -2 }, { 665, 10, -2 }, { 1304, 10, -2 }, { 84, 10, -2 }, { -1162, 10, -2 }, { 1732, 10, -2 }, { -58, 10, -2 }, { -597, 10, -2 }, { -121, 10, -2 }, { 43, 10, -2 }, { 115, 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 { 1793222, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4378, 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 "2012.02.08" }, value ivec { 1, 15, 10, 48, 53, 52, 12, 36, 32, 34, 56, 21, 42, 38, 17, 37, 29, 19, 26, 45, 51, 54, 33, 50, 22, 25, 57, 28, 24, 7, 46, 2, 35, 49, 55, 9, 40, 27, 6, 44, 43, 16, 18, 39, 14, 31, 8, 23, 41, 20, 3, 11, 47, 5, 30, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "62", "1 -0.56", "10 -0.53", "11 -0.53", "12 -0.53", "13 -0.53", "14 -0.53", "15 -0.53", "16 -0.53", "17 -0.53", "18 -0.53", "19 0.28", "2 -0.43", "20 0.28", "21 0.28", "22 0.28", "23 0.56", "24 0.28", "25 0.63", "26 0.63", "27 0.09", "28 0.63", "29 0.09", "3 -0.68", "30 0.09", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.08", "36 0.08", "37 -0.15", "38 -0.15", "39 0.08", "4 -0.68", "40 0.08", "41 0.08", "42 0.08", "43 0.08", "44 0.08", "45 0.08", "5 -0.43", "53 0.4", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.43", "60 0.15", "61 0.45", "62 0.45", "63 0.45", "64 0.45", "65 0.45", "66 0.45", "67 0.45", "68 0.45", "69 0.45", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { "21", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 13 donor", "1 14 donor", "1 15 donor", "1 16 donor", "1 17 donor", "1 18 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 1 19 20 21 22 23 rings", "6 27 31 32 35 36 41 rings", "6 29 33 34 39 40 42 rings", "6 30 37 38 43 44 45 rings" } } }, count { heavy-atom 45, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } } }