PC-Compounds ::= { { id { id cid 68626012 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 17, 4, 5, 4, 6, 20, 21, 22, 23, 8, 11, 10, 24, 8, 12, 14, 25, 10, 15, 16, 26, 13, 27, 13, 28, 29, 30, 31, 32, 17, 33, 18, 34, 19, 19, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 6, ltop 3, lbottom 24, right 10, rtop 9, rbottom 26, 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 }, conformers { { x { { -34227, 10, -4 }, { 18415, 10, -4 }, { 1825, 10, -4 }, { 1598, 10, -3 }, { 27258, 10, -4 }, { -8502, 10, -4 }, { 34823, 10, -4 }, { 25819, 10, -4 }, { -27982, 10, -4 }, { -17641, 10, -4 }, { 37705, 10, -4 }, { 4527, 10, -3 }, { 46711, 10, -4 }, { 33285, 10, -4 }, { -26464, 10, -4 }, { -39305, 10, -4 }, { -36269, 10, -4 }, { -49109, 10, -4 }, { -47592, 10, -4 }, { 783, 10, -4 }, { 98, 10, -4 }, { 23161, 10, -4 }, { 16953, 10, -4 }, { -8328, 10, -4 }, { 17641, 10, -4 }, { -17697, 10, -4 }, { 39356, 10, -4 }, { 52349, 10, -4 }, { 54884, 10, -4 }, { 26675, 10, -4 }, { 29064, 10, -4 }, { 42957, 10, -4 }, { -1765, 10, -3 }, { -40662, 10, -4 }, { -57926, 10, -4 }, { -55327, 10, -4 } }, y { { 28159, 10, -4 }, { -15605, 10, -4 }, { -30498, 10, -4 }, { -24995, 10, -4 }, { -5503, 10, -4 }, { -19644, 10, -4 }, { 17187, 10, -4 }, { 6905, 10, -4 }, { -6483, 10, -4 }, { -16918, 10, -4 }, { -7629, 10, -4 }, { 15061, 10, -4 }, { 2653, 10, -4 }, { 30448, 10, -4 }, { 4032, 10, -4 }, { -7118, 10, -4 }, { 13911, 10, -4 }, { 2762, 10, -4 }, { 13275, 10, -4 }, { -35512, 10, -4 }, { -38019, 10, -4 }, { -33229, 10, -4 }, { -20462, 10, -4 }, { -14285, 10, -4 }, { 8501, 10, -4 }, { -22763, 10, -4 }, { -17217, 10, -4 }, { 22992, 10, -4 }, { 982, 10, -4 }, { 36865, 10, -4 }, { 29357, 10, -4 }, { 35465, 10, -4 }, { 4903, 10, -4 }, { -15246, 10, -4 }, { 2267, 10, -4 }, { 2089, 10, -3 } }, z { { -19011, 10, -4 }, { 5186, 10, -4 }, { -3921, 10, -4 }, { -5207, 10, -4 }, { 2435, 10, -4 }, { -5276, 10, -4 }, { 5855, 10, -4 }, { 8644, 10, -4 }, { 3198, 10, -4 }, { 4167, 10, -4 }, { -6563, 10, -4 }, { -3142, 10, -4 }, { -9348, 10, -4 }, { 125, 10, -2 }, { -5841, 10, -4 }, { 11321, 10, -4 }, { -6761, 10, -4 }, { 10403, 10, -4 }, { 1361, 10, -4 }, { 5778, 10, -4 }, { -11702, 10, -4 }, { -4322, 10, -4 }, { -15165, 10, -4 }, { -1472, 10, -3 }, { 1563, 10, -3 }, { 13339, 10, -4 }, { -11387, 10, -4 }, { -54, 10, -2 }, { -16304, 10, -4 }, { 6591, 10, -4 }, { 22549, 10, -4 }, { 1362, 10, -3 }, { -12138, 10, -4 }, { 18414, 10, -4 }, { 16725, 10, -4 }, { 77, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0417265C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5199, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 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 { "10498660 4 18413385457932370489", "10670039 82 18260839240928892836", "11595378 159 16732698320638344749", "11796584 16 11887673940168932215", "12363563 72 8935004797312399410", "12596602 18 15430331259897864845", "12769317 202 18341609270209893578", "13402501 40 18409169896055432173", "14123255 52 18412824719977102162", "14251764 38 18046617902944526237", "14341114 328 16443355303075066382", "14468879 13 18187643575057341425", "14848178 96 18272086132136500944", "14957384 54 18263344963171885362", "151778 21 18411982455457412754", "15422964 175 8574718987776419218", "17834072 32 18342177799352206170", "17868525 174 17608638419482036890", "1798214 55 18341330071644834802", "18186145 218 18131069350679425562", "20621476 13 18121769539524045837", "21033648 29 18410002239116271729", "21095088 737 18125980879712013031", "21864079 5 18340758338446512746", "22182937 141 18198347449070334474", "23227448 37 18342457096933693111", "23503958 25 18333453157284628052", "23536364 44 17839761265857233334", "23559900 14 17830450584108582243", "3187 122 17825388737490079731", "341906 21 17168429255629931831", "3459 39 18127666405610630936", "3524813 1 18410573985220237372", "4371632 12 17913174776744710345", "5252454 2 18341330071497161138", "54672768 99 18118957001812939324", "633830 44 17846782892687488933", "7808743 9 18118130388417755724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39108, 10, -2 }, { 1156, 10, -2 }, { 351, 10, -2 }, { 131, 10, -2 }, { 87, 10, -2 }, { 15, 10, -2 }, { 16, 10, -2 }, { 709, 10, -2 }, { -53, 10, -2 }, { -66, 10, -2 }, { 63, 10, -2 }, { 6, 10, -1 }, { 79, 10, -2 }, { 244, 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 { 805806, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 116, 29, 130, 58, 78, 117, 55, 39, 37, 51, 110, 134, 94, 100, 21, 38, 112, 61, 57, 95, 28, 135, 8, 102, 25, 12, 118, 89, 19, 77, 67, 70, 104, 88, 30, 93, 106, 79, 82, 46, 65, 84, 90, 22, 131, 109, 18, 35, 32, 92, 20, 56, 107, 73, 41, 42, 68, 15, 59, 69, 103, 129, 114, 45, 16, 10, 33, 133, 113, 127, 132, 98, 53, 17, 72, 52, 63, 76, 66, 85, 81, 50, 74, 26, 48, 126, 6, 62, 87, 115, 124, 43, 125, 4, 121, 44, 14, 60, 99, 101, 40, 34, 122, 120, 91, 75, 36, 49, 7, 54, 119, 3, 108, 123, 80, 83, 13, 23, 5, 86, 111, 27, 64, 2, 24, 47, 71, 97, 11, 96, 105, 9, 128, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.11", "10 -0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.14", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.28", "5 0.08", "6 -0.29", "7 -0.14", "8 -0.15", "9 0.03" } }, { 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 { 5, 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 hydrophobe", "1 2 acceptor", "6 5 7 8 11 12 13 rings", "6 9 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }