PC-Compounds ::= { { id { id cid 56639008 }, 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 }, element { o, o, 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 }, isotope { { aid 16, value 14 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 54, 20, 4, 5, 21, 22, 7, 23, 24, 11, 25, 26, 8, 9, 27, 28, 12, 31, 32, 10, 29, 30, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 19, 45, 46, 17, 47, 48, 20, 49, 50, 51, 52, 53 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 12, lbottom 47, right 17, rtop 13, rbottom 48, parity any, 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 }, conformers { { x { { -63084, 10, -4 }, { -61509, 10, -4 }, { 25735, 10, -4 }, { 28741, 10, -4 }, { 11445, 10, -4 }, { 3123, 10, -4 }, { 43269, 10, -4 }, { -11375, 10, -4 }, { 11231, 10, -4 }, { -1941, 10, -3 }, { 8095, 10, -4 }, { 47857, 10, -4 }, { 25758, 10, -4 }, { -33831, 10, -4 }, { 8997, 10, -4 }, { 40151, 10, -4 }, { 3347, 10, -3 }, { -422, 10, -2 }, { 3, 10, -4 }, { -56466, 10, -4 }, { 27284, 10, -4 }, { 32812, 10, -4 }, { 21902, 10, -4 }, { 26724, 10, -4 }, { 433, 10, -3 }, { 978, 10, -3 }, { 7616, 10, -4 }, { 3336, 10, -4 }, { -16059, 10, -4 }, { -11561, 10, -4 }, { 44644, 10, -4 }, { 49888, 10, -4 }, { 11013, 10, -4 }, { 6507, 10, -4 }, { -14634, 10, -4 }, { -19418, 10, -4 }, { 14768, 10, -4 }, { -2074, 10, -4 }, { 47441, 10, -4 }, { 58413, 10, -4 }, { 25968, 10, -4 }, { 30753, 10, -4 }, { -33812, 10, -4 }, { -3854, 10, -3 }, { 6193, 10, -4 }, { 19357, 10, -4 }, { 40154, 10, -4 }, { 33606, 10, -4 }, { -42411, 10, -4 }, { -37661, 10, -4 }, { -1037, 10, -3 }, { 235, 10, -4 }, { 3305, 10, -4 }, { -72366, 10, -4 } }, y { { -9361, 10, -4 }, { 3639, 10, -4 }, { -20954, 10, -4 }, { -12846, 10, -4 }, { -26464, 10, -4 }, { 2111, 10, -3 }, { -7997, 10, -4 }, { 19519, 10, -4 }, { 2948, 10, -3 }, { 10891, 10, -4 }, { -35392, 10, -4 }, { 966, 10, -4 }, { 31553, 10, -4 }, { 9036, 10, -4 }, { -28694, 10, -4 }, { 13822, 10, -4 }, { 18703, 10, -4 }, { 679, 10, -4 }, { -16522, 10, -4 }, { -117, 10, -3 }, { -14671, 10, -4 }, { -29302, 10, -4 }, { -4297, 10, -4 }, { -19051, 10, -4 }, { -1814, 10, -3 }, { -3239, 10, -3 }, { 11176, 10, -4 }, { 25894, 10, -4 }, { 29394, 10, -4 }, { 14928, 10, -4 }, { -2653, 10, -4 }, { -1674, 10, -3 }, { 24687, 10, -4 }, { 39312, 10, -4 }, { 1075, 10, -4 }, { 1558, 10, -3 }, { -44097, 10, -4 }, { -39289, 10, -4 }, { -4491, 10, -4 }, { 3495, 10, -4 }, { 36831, 10, -4 }, { 38044, 10, -4 }, { 4242, 10, -4 }, { 18859, 10, -4 }, { -36057, 10, -4 }, { -25824, 10, -4 }, { 19815, 10, -4 }, { 12781, 10, -4 }, { 5544, 10, -4 }, { -924, 10, -3 }, { -18954, 10, -4 }, { -12882, 10, -4 }, { -833, 10, -3 }, { -10856, 10, -4 } }, z { { -13367, 10, -4 }, { 5241, 10, -4 }, { -436, 10, -3 }, { -16982, 10, -4 }, { -3935, 10, -4 }, { 624, 10, -4 }, { -1774, 10, -3 }, { 5249, 10, -4 }, { 10565, 10, -4 }, { -4502, 10, -4 }, { 8058, 10, -4 }, { -6175, 10, -4 }, { 6174, 10, -4 }, { 318, 10, -4 }, { 21785, 10, -4 }, { -5295, 10, -4 }, { 5269, 10, -4 }, { -9366, 10, -4 }, { 23232, 10, -4 }, { -4794, 10, -4 }, { 447, 10, -3 }, { -3644, 10, -4 }, { -17577, 10, -4 }, { -25801, 10, -4 }, { -4464, 10, -4 }, { -13024, 10, -4 }, { -497, 10, -4 }, { -9243, 10, -4 }, { 6152, 10, -4 }, { 15209, 10, -4 }, { -27228, 10, -4 }, { -1816, 10, -3 }, { 20436, 10, -4 }, { 11723, 10, -4 }, { -556, 10, -3 }, { -14416, 10, -4 }, { 798, 10, -3 }, { 671, 10, -3 }, { 3314, 10, -4 }, { -777, 10, -3 }, { -3436, 10, -4 }, { 13465, 10, -4 }, { 1019, 10, -3 }, { 1639, 10, -4 }, { 29413, 10, -4 }, { 23903, 10, -4 }, { -1439, 10, -3 }, { 1441, 10, -3 }, { -19183, 10, -4 }, { -10435, 10, -4 }, { 20724, 10, -4 }, { 33554, 10, -4 }, { 16782, 10, -4 }, { -10565, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03603E2000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -63, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20354, 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 { "10316853 100 18263650713446249039", "11186622 123 18267020553371610313", "114674 6 18412823607791679592", "13402501 40 18337960090196886932", "13533116 47 17846500382782532665", "13617811 41 17458343053394212957", "14931854 50 18338528439066469118", "15110567 62 18411702071307436861", "15324115 91 17385721348849076627", "19026451 147 18266452118665779002", "20567600 347 18114177523508735042", "20645477 70 18341045306702881724", "21197605 99 17984418813127919710", "238 59 18337116683221392778", "437795 51 18334872627640119203", "444735 86 18338784655414559397", "57359948 33 16154804892727676559", "59755656 215 18334006186634079933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39985, 10, -2 }, { 1171, 10, -2 }, { 433, 10, -2 }, { 177, 10, -2 }, { 209, 10, -1 }, { 1, 10, 0 }, { 54, 10, -2 }, { -81, 10, -2 }, { -626, 10, -2 }, { -383, 10, -2 }, { 222, 10, -2 }, { -72, 10, -2 }, { 134, 10, -2 }, { 49, 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 { 734303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2522, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 84, 22, 79, 33, 50, 67, 81, 24, 101, 68, 2, 30, 86, 55, 82, 62, 85, 71, 38, 111, 115, 20, 94, 32, 4, 46, 99, 47, 28, 100, 12, 27, 57, 18, 7, 39, 17, 63, 29, 76, 102, 103, 110, 66, 5, 98, 6, 92, 69, 8, 42, 11, 106, 40, 113, 83, 25, 90, 52, 89, 44, 3, 53, 78, 23, 43, 116, 49, 74, 41, 88, 56, 96, 104, 117, 16, 95, 112, 64, 13, 10, 54, 105, 70, 37, 48, 45, 26, 65, 9, 19, 31, 109, 108, 87, 97, 114, 61, 72, 60, 93, 34, 107, 14, 73, 36, 15, 21, 59, 77, 58, 35, 51, 80, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.65", "12 0.14", "13 0.14", "16 -0.29", "17 -0.29", "18 0.06", "2 -0.57", "20 0.66", "47 0.15", "48 0.15", "54 0.5" } }, { 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 { 15, 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 { "4", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "3 1 2 20 anion" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 1, covalent-unit 1, tautomers 1 } } }