PC-Compounds ::= { { id { id cid 53481471 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 11, 54, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 34, 35, 11, 36, 15, 39, 13, 14, 37, 38, 16, 40, 41, 23, 42, 43, 20, 45, 19, 44, 19, 21, 46, 47, 20, 22, 48, 49, 50, 51, 22, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 10, bottom 15, below 39, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 10, rtop 11, rbottom 36, parity same, type planar }, planar { left 15, ltop 11, lbottom 45, right 20, rtop 18, rbottom 51, parity same, type planar }, planar { left 16, ltop 13, lbottom 44, right 19, rtop 17, rbottom 50, parity same, type planar }, planar { left 21, ltop 17, lbottom 52, right 22, rtop 18, rbottom 53, parity same, type planar } }, 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 }, conformers { { x { { 877, 10, -3 }, { -46414, 10, -4 }, { -40528, 10, -4 }, { -6332, 10, -4 }, { -9267, 10, -4 }, { -13277, 10, -4 }, { -2291, 10, -4 }, { -9513, 10, -4 }, { -5619, 10, -4 }, { 847, 10, -4 }, { 995, 10, -3 }, { -17031, 10, -4 }, { -4935, 10, -4 }, { -26055, 10, -4 }, { 24182, 10, -4 }, { 3766, 10, -4 }, { 24071, 10, -4 }, { 27369, 10, -4 }, { 16713, 10, -4 }, { 31957, 10, -4 }, { 3517, 10, -3 }, { 3658, 10, -3 }, { -38112, 10, -4 }, { -9287, 10, -4 }, { 4509, 10, -4 }, { -6173, 10, -4 }, { -20109, 10, -4 }, { -24136, 10, -4 }, { -11535, 10, -4 }, { 8561, 10, -4 }, { -5359, 10, -4 }, { -15516, 10, -4 }, { -2394, 10, -4 }, { -541, 10, -4 }, { -16387, 10, -4 }, { 2778, 10, -4 }, { -13491, 10, -4 }, { -22993, 10, -4 }, { 6605, 10, -4 }, { -8704, 10, -4 }, { 436, 10, -4 }, { -2973, 10, -3 }, { -20335, 10, -4 }, { -731, 10, -4 }, { 28567, 10, -4 }, { 17469, 10, -4 }, { 28596, 10, -4 }, { 27671, 10, -4 }, { 17064, 10, -4 }, { 22253, 10, -4 }, { 42059, 10, -4 }, { 42969, 10, -4 }, { 45401, 10, -4 }, { 15237, 10, -4 }, { -54329, 10, -4 } }, y { { 8285, 10, -4 }, { 8413, 10, -4 }, { 5101, 10, -4 }, { -26934, 10, -4 }, { -24408, 10, -4 }, { -17435, 10, -4 }, { -3427, 10, -3 }, { -20025, 10, -4 }, { -31338, 10, -4 }, { -14116, 10, -4 }, { -4189, 10, -4 }, { 21301, 10, -4 }, { 30144, 10, -4 }, { 18344, 10, -4 }, { -9152, 10, -4 }, { 33188, 10, -4 }, { 22488, 10, -4 }, { -8651, 10, -4 }, { 29775, 10, -4 }, { -11164, 10, -4 }, { 14038, 10, -4 }, { 747, 10, -4 }, { 986, 10, -3 }, { -37232, 10, -4 }, { -26497, 10, -4 }, { -14189, 10, -4 }, { -24914, 10, -4 }, { -18788, 10, -4 }, { -7079, 10, -4 }, { -33696, 10, -4 }, { -44508, 10, -4 }, { -27188, 10, -4 }, { -21261, 10, -4 }, { -38479, 10, -4 }, { -32133, 10, -4 }, { -16582, 10, -4 }, { 11811, 10, -4 }, { 26099, 10, -4 }, { -1977, 10, -4 }, { 39768, 10, -4 }, { 25809, 10, -4 }, { 27832, 10, -4 }, { 13225, 10, -4 }, { 38662, 10, -4 }, { -11206, 10, -4 }, { 16321, 10, -4 }, { 29906, 10, -4 }, { -1825, 10, -3 }, { -5299, 10, -4 }, { 32857, 10, -4 }, { -14902, 10, -4 }, { 19357, 10, -4 }, { -3784, 10, -4 }, { 14418, 10, -4 }, { 3066, 10, -4 } }, z { { 29054, 10, -4 }, { 12242, 10, -4 }, { -942, 10, -3 }, { -1335, 10, -4 }, { -16175, 10, -4 }, { 8486, 10, -4 }, { -25547, 10, -4 }, { 22783, 10, -4 }, { -40095, 10, -4 }, { 28923, 10, -4 }, { 22256, 10, -4 }, { -703, 10, -3 }, { -3704, 10, -4 }, { 4987, 10, -4 }, { 22262, 10, -4 }, { -15536, 10, -4 }, { -5505, 10, -4 }, { -2565, 10, -4 }, { -16351, 10, -4 }, { 11503, 10, -4 }, { -11037, 10, -4 }, { -9784, 10, -4 }, { 1589, 10, -4 }, { 1083, 10, -4 }, { 192, 10, -4 }, { -187, 10, -2 }, { -17775, 10, -4 }, { 7614, 10, -4 }, { 5524, 10, -4 }, { -24121, 10, -4 }, { -23121, 10, -4 }, { 28325, 10, -4 }, { -42903, 10, -4 }, { -46653, 10, -4 }, { -41897, 10, -4 }, { 39339, 10, -4 }, { -11266, 10, -4 }, { -14903, 10, -4 }, { 12193, 10, -4 }, { 14, 10, -4 }, { 4758, 10, -4 }, { 9069, 10, -4 }, { 12791, 10, -4 }, { -23777, 10, -4 }, { 32018, 10, -4 }, { 572, 10, -4 }, { 1188, 10, -4 }, { -7893, 10, -4 }, { -3658, 10, -4 }, { -25189, 10, -4 }, { 12981, 10, -4 }, { -16469, 10, -4 }, { -14281, 10, -4 }, { 25158, 10, -4 }, { 10005, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03300FFF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 142299, 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 { 40655, 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 { "10816530 23 17916031346223100376", "11578080 2 17558275589993166016", "12156800 1 17482522576123894656", "17492 54 17968108481637501636", "20905425 154 17396694290205262928", "21857420 4 16836231823323982047", "35225 105 16687309342577567062", "445580 8 18264758862332339669", "6287921 2 17842570548009671799", "6438718 38 18337961181208231448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 581, 10, -2 }, { 479, 10, -2 }, { 363, 10, -2 }, { 186, 10, -2 }, { 82, 10, -2 }, { 86, 10, -2 }, { 288, 10, -2 }, { -23, 10, -2 }, { 94, 10, -2 }, { 377, 10, -2 }, { 6, 10, -2 }, { -399, 10, -2 }, { -192, 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 { 861024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 90, 157, 65, 142, 87, 164, 59, 1, 134, 114, 128, 28, 186, 100, 133, 181, 42, 50, 13, 108, 182, 121, 17, 124, 7, 165, 105, 45, 194, 122, 152, 151, 103, 9, 38, 156, 31, 137, 138, 190, 112, 193, 221, 192, 10, 150, 82, 97, 101, 211, 3, 40, 64, 189, 209, 159, 75, 98, 125, 140, 168, 95, 88, 118, 37, 148, 27, 43, 169, 33, 188, 111, 77, 83, 158, 62, 180, 220, 18, 26, 14, 15, 161, 187, 99, 8, 68, 11, 61, 185, 55, 205, 175, 219, 196, 206, 71, 20, 130, 176, 136, 107, 56, 179, 74, 52, 116, 144, 60, 49, 86, 57, 6, 131, 12, 163, 84, 92, 44, 46, 183, 198, 173, 94, 5, 115, 191, 29, 102, 215, 85, 155, 197, 81, 184, 213, 48, 160, 178, 78, 63, 113, 199, 106, 203, 212, 70, 30, 204, 143, 89, 24, 154, 216, 73, 22, 91, 76, 120, 109, 208, 110, 79, 201, 119, 170, 200, 104, 207, 132, 32, 177, 149, 51, 21, 36, 145, 195, 25, 41, 54, 58, 202, 72, 147, 34, 117, 135, 47, 153, 172, 141, 210, 127, 93, 174, 16, 69, 171, 80, 35, 214, 166, 217, 162, 126, 67, 129, 66, 146, 167, 19, 4, 39, 96, 53, 218, 139, 23, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.29", "11 0.56", "13 0.14", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 0.28", "19 -0.29", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "32 0.15", "36 0.15", "44 0.15", "45 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.5", "6 0.14", "8 -0.29" } }, { 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 { 14, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 12 13 14 16 hydrophobe", "5 4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }