PC-Compounds ::= { { id { id cid 7636 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13 }, aid2 { 7, 11, 11, 4, 5, 7, 14, 6, 15, 16, 9, 17, 18, 8, 19, 20, 21, 22, 10, 23, 24, 25, 26, 27, 28, 29, 30, 12, 13, 31, 32, 33 }, order { single, single, 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, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 14, 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 }, conformers { { x { { 17362, 10, -4 }, { 31033, 10, -4 }, { -6897, 10, -4 }, { -19293, 10, -4 }, { -7352, 10, -4 }, { -32444, 10, -4 }, { 5811, 10, -4 }, { -44692, 10, -4 }, { -7976, 10, -4 }, { -57809, 10, -4 }, { 29333, 10, -4 }, { 40065, 10, -4 }, { 5286, 10, -3 }, { -6506, 10, -4 }, { -19931, 10, -4 }, { -18092, 10, -4 }, { 1541, 10, -4 }, { -15867, 10, -4 }, { -31899, 10, -4 }, { -33928, 10, -4 }, { 637, 10, -3 }, { 5618, 10, -4 }, { -43568, 10, -4 }, { -45186, 10, -4 }, { -16932, 10, -4 }, { -8315, 10, -4 }, { 817, 10, -4 }, { -66199, 10, -4 }, { -59459, 10, -4 }, { -57823, 10, -4 }, { 37404, 10, -4 }, { 60734, 10, -4 }, { 55837, 10, -4 } }, y { { 81, 10, -4 }, { 11002, 10, -4 }, { -975, 10, -4 }, { 5524, 10, -4 }, { -16414, 10, -4 }, { 2072, 10, -4 }, { 4313, 10, -4 }, { 8431, 10, -4 }, { -23258, 10, -4 }, { 4833, 10, -4 }, { 4162, 10, -4 }, { -1174, 10, -4 }, { 1403, 10, -4 }, { 2326, 10, -4 }, { 2664, 10, -4 }, { 16435, 10, -4 }, { -2009, 10, -3 }, { -19725, 10, -4 }, { 5282, 10, -4 }, { -8779, 10, -4 }, { 923, 10, -4 }, { 15285, 10, -4 }, { 19337, 10, -4 }, { 5288, 10, -4 }, { -20357, 10, -4 }, { -34121, 10, -4 }, { -20991, 10, -4 }, { 9647, 10, -4 }, { -5986, 10, -4 }, { 8143, 10, -4 }, { -7169, 10, -4 }, { -2519, 10, -4 }, { 7362, 10, -4 } }, z { { 3768, 10, -4 }, { -11325, 10, -4 }, { 3506, 10, -4 }, { -2998, 10, -4 }, { 3946, 10, -4 }, { 4064, 10, -4 }, { -3345, 10, -4 }, { -2568, 10, -4 }, { -964, 10, -3 }, { 4239, 10, -4 }, { -1358, 10, -4 }, { 7285, 10, -4 }, { 4427, 10, -4 }, { 13984, 10, -4 }, { -13565, 10, -4 }, { -285, 10, -3 }, { 9219, 10, -4 }, { 9992, 10, -4 }, { 14537, 10, -4 }, { 4111, 10, -4 }, { -13752, 10, -4 }, { -3361, 10, -4 }, { -2564, 10, -4 }, { -13062, 10, -4 }, { -15205, 10, -4 }, { -8295, 10, -4 }, { -15731, 10, -4 }, { -881, 10, -4 }, { 4065, 10, -4 }, { 14672, 10, -4 }, { 15918, 10, -4 }, { 10777, 10, -4 }, { -413, 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 "00001DD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 136205, 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 { 25376, 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 { "10922049 32 18410576171722646295", "11287383 113 15913320325658885881", "114248 4 15339115741124617889", "12119455 92 18335136479938538111", "12500047 106 18131062779733007286", "12714333 28 15482667974725212561", "12815109 37 10015862080947104409", "12932764 1 14274003494544205000", "13533116 47 17560800971103143598", "14115302 16 18413110589127206832", "15342168 16 15431463821667983220", "15501527 24 11383824996083282008", "17834072 8 18411424982078170766", "17834076 25 13542462068360268448", "18186145 218 17845923096264752489", "18222031 100 11746942018365506785", "187816 3 17489588961087365449", "20279233 1 17131840893223611862", "20645477 56 18342736347090736592", "20724930 69 18202280303742209247", "212847 35 18334297578125871836", "21524375 3 18409730642896040691", "2297311 6 11458700569835682834", "23402539 116 18060129951429739285", "23559900 14 17918272082764754088", "265663 24 17967250905849383667", "2916195 48 17632286887286396225", "3250762 1 17269174447997649817", "366044 4 18343018887272201099", "42 15 16950564372033363752", "42630746 31 18200594692182194471", "42788 4 17676205762376474465", "474229 33 18410293632016123851", "58051976 100 18335139829981620950", "6430166 295 18407757032177040957", "69090 78 18342171176401904934", "81539 233 18335421219159374839" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2558, 10, -1 }, { 1115, 10, -2 }, { 146, 10, -2 }, { 89, 10, -2 }, { 168, 10, -2 }, { 125, 10, -2 }, { -9, 10, -2 }, { -421, 10, -2 }, { 188, 10, -2 }, { 56, 10, -2 }, { -39, 10, -2 }, { -27, 10, -2 }, { 5, 10, -2 }, { -32, 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 { 471907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1614, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 210, 98, 173, 253, 221, 91, 186, 85, 257, 167, 80, 73, 182, 184, 122, 229, 217, 180, 34, 38, 61, 155, 250, 121, 264, 2, 188, 54, 178, 138, 92, 135, 137, 127, 145, 40, 64, 197, 246, 134, 75, 260, 17, 244, 201, 37, 23, 236, 193, 199, 204, 209, 78, 120, 100, 19, 93, 235, 172, 150, 63, 105, 113, 30, 226, 241, 102, 57, 88, 222, 119, 84, 213, 233, 76, 47, 152, 211, 215, 35, 28, 115, 214, 202, 31, 42, 87, 228, 3, 68, 130, 123, 103, 248, 117, 170, 118, 70, 181, 95, 230, 124, 157, 237, 247, 223, 62, 24, 206, 189, 203, 131, 81, 49, 60, 126, 55, 175, 8, 46, 97, 94, 11, 74, 144, 252, 41, 59, 262, 258, 238, 232, 259, 111, 72, 158, 132, 164, 43, 263, 101, 216, 106, 139, 242, 107, 114, 58, 169, 162, 156, 32, 198, 218, 147, 148, 219, 161, 65, 194, 45, 89, 36, 192, 14, 140, 48, 212, 208, 5, 146, 207, 82, 16, 128, 227, 154, 79, 52, 13, 151, 225, 96, 83, 20, 6, 168, 256, 142, 27, 22, 56, 133, 261, 90, 4, 67, 153, 112, 220, 243, 15, 185, 234, 254, 51, 149, 104, 249, 231, 239, 174, 10, 224, 25, 177, 190, 109, 99, 7, 191, 205, 183, 18, 136, 143, 29, 159, 196, 69, 9, 251, 200, 108, 179, 77, 53, 163, 12, 240, 166, 116, 39, 21, 195, 245, 110, 129, 33, 187, 255, 171, 141, 165, 125, 160, 26, 71, 86, 44, 66, 50, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.43", "11 0.71", "12 -0.14", "13 -0.3", "2 -0.57", "31 0.15", "32 0.15", "33 0.15", "7 0.28" } }, { 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 { 8, 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 { "5", "1 10 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "1 9 hydrophobe", "5 3 4 5 6 8 hydrophobe" } } }, count { heavy-atom 13, 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 } } }