PC-Compounds ::= { { id { id cid 11049533 }, 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 }, element { o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 8, 18, 7, 23, 17, 22, 58, 9, 14, 20, 7, 8, 10, 11, 9, 12, 17, 19, 13, 33, 14, 34, 35, 15, 18, 16, 36, 37, 15, 38, 39, 40, 41, 21, 17, 42, 43, 22, 44, 45, 46, 25, 47, 48, 24, 49, 24, 26, 50, 51, 52, 27, 53, 54, 55, 56, 57, 28, 29, 30, 59, 31, 60, 32, 61, 32, 62, 63 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 9, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 17, bottom 6, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 7, bottom 13, below 33, 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 }, conformers { { x { { 36905, 10, -4 }, { 5968, 10, -4 }, { 51589, 10, -4 }, { 45193, 10, -4 }, { -12509, 10, -4 }, { 16287, 10, -4 }, { 10066, 10, -4 }, { 30977, 10, -4 }, { -2935, 10, -4 }, { 6306, 10, -4 }, { 1868, 10, -3 }, { 19966, 10, -4 }, { 66, 10, -4 }, { -7667, 10, -4 }, { 11125, 10, -4 }, { 33038, 10, -4 }, { 39596, 10, -4 }, { 30138, 10, -4 }, { 3274, 10, -3 }, { -25943, 10, -4 }, { 14988, 10, -4 }, { 34051, 10, -4 }, { -28, 10, -3 }, { 26263, 10, -4 }, { -35773, 10, -4 }, { -4543, 10, -4 }, { -49662, 10, -4 }, { -58475, 10, -4 }, { -53392, 10, -4 }, { -71322, 10, -4 }, { -66238, 10, -4 }, { -75202, 10, -4 }, { -7674, 10, -4 }, { 5276, 10, -4 }, { 10011, 10, -4 }, { 16076, 10, -4 }, { 22607, 10, -4 }, { 3204, 10, -4 }, { -8907, 10, -4 }, { -7656, 10, -4 }, { -13992, 10, -4 }, { 31452, 10, -4 }, { 3992, 10, -3 }, { 28686, 10, -4 }, { 43366, 10, -4 }, { 27942, 10, -4 }, { -29382, 10, -4 }, { -26116, 10, -4 }, { 9453, 10, -4 }, { 6398, 10, -4 }, { -9446, 10, -4 }, { 29034, 10, -4 }, { -36024, 10, -4 }, { -33051, 10, -4 }, { -11521, 10, -4 }, { 4092, 10, -4 }, { -9374, 10, -4 }, { 46234, 10, -4 }, { -55537, 10, -4 }, { -4648, 10, -3 }, { -783, 10, -2 }, { -6926, 10, -3 }, { -85203, 10, -4 } }, y { { -7144, 10, -4 }, { 25345, 10, -4 }, { 9588, 10, -4 }, { -34077, 10, -4 }, { 5049, 10, -4 }, { 3504, 10, -4 }, { 13001, 10, -4 }, { 603, 10, -3 }, { 5985, 10, -4 }, { 159, 10, -3 }, { -9825, 10, -4 }, { 16773, 10, -4 }, { -7698, 10, -4 }, { -2815, 10, -4 }, { -15671, 10, -4 }, { 22267, 10, -4 }, { 12197, 10, -4 }, { -15605, 10, -4 }, { 14538, 10, -4 }, { 999, 10, -4 }, { -28399, 10, -4 }, { -28209, 10, -4 }, { 33839, 10, -4 }, { -34678, 10, -4 }, { 2432, 10, -4 }, { 46611, 10, -4 }, { -1937, 10, -4 }, { 7356, 10, -4 }, { -15176, 10, -4 }, { 3315, 10, -4 }, { -19216, 10, -4 }, { -997, 10, -3 }, { 11902, 10, -4 }, { 11033, 10, -4 }, { -581, 10, -3 }, { 2338, 10, -3 }, { 7734, 10, -4 }, { -5537, 10, -4 }, { -13903, 10, -4 }, { -13536, 10, -4 }, { -1516, 10, -4 }, { 31561, 10, -4 }, { 24438, 10, -4 }, { 9528, 10, -4 }, { 16249, 10, -4 }, { 24318, 10, -4 }, { 7298, 10, -4 }, { -936, 10, -3 }, { -33493, 10, -4 }, { 37211, 10, -4 }, { 29776, 10, -4 }, { -44593, 10, -4 }, { 12821, 10, -4 }, { -3662, 10, -4 }, { 44427, 10, -4 }, { 51645, 10, -4 }, { 53484, 10, -4 }, { -42842, 10, -4 }, { 17719, 10, -4 }, { -22464, 10, -4 }, { 10512, 10, -4 }, { -29562, 10, -4 }, { -13118, 10, -4 } }, z { { 12766, 10, -4 }, { 1269, 10, -4 }, { -233, 10, -3 }, { 5409, 10, -4 }, { 1197, 10, -4 }, { 5598, 10, -4 }, { -4847, 10, -4 }, { 9986, 10, -4 }, { -10128, 10, -4 }, { 17312, 10, -4 }, { -756, 10, -4 }, { -16024, 10, -4 }, { -17142, 10, -4 }, { 12572, 10, -4 }, { -10756, 10, -4 }, { -10376, 10, -4 }, { -1205, 10, -4 }, { 4318, 10, -4 }, { 22545, 10, -4 }, { -279, 10, -3 }, { -14985, 10, -4 }, { 401, 10, -4 }, { -8173, 10, -4 }, { -9289, 10, -4 }, { 8835, 10, -4 }, { -1255, 10, -4 }, { 4908, 10, -4 }, { -411, 10, -4 }, { 6676, 10, -4 }, { -4045, 10, -4 }, { 304, 10, -3 }, { -2321, 10, -4 }, { -18012, 10, -4 }, { 22816, 10, -4 }, { 2453, 10, -3 }, { -2378, 10, -3 }, { -21673, 10, -4 }, { -27446, 10, -4 }, { -17959, 10, -4 }, { 10259, 10, -4 }, { 21395, 10, -4 }, { -4816, 10, -4 }, { -18621, 10, -4 }, { 31397, 10, -4 }, { 24641, 10, -4 }, { 21461, 10, -4 }, { -11095, 10, -4 }, { -6373, 10, -4 }, { -22829, 10, -4 }, { -16096, 10, -4 }, { -12443, 10, -4 }, { -12802, 10, -4 }, { 12383, 10, -4 }, { 17507, 10, -4 }, { 69, 10, -2 }, { 3225, 10, -4 }, { -8262, 10, -4 }, { 1321, 10, -4 }, { -1811, 10, -4 }, { 10814, 10, -4 }, { -8224, 10, -4 }, { 4375, 10, -4 }, { -5154, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A89A3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1212783, 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 { 57913, 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 { "10165383 225 18201432636708225664", "11963148 33 18337667637332240835", "12623949 98 17988370251791573062", "13533116 47 18273496754437472539", "13835254 42 18341332197981707641", "14790565 3 17905892826759905500", "14863182 85 18410579513122741934", "14955137 171 18338802333078248628", "15324884 4 17267769976834372254", "15420108 30 17761761167563935008", "15849732 13 18341896354683230220", "15927050 60 17547293766560442132", "1601671 61 18338518650287757852", "16945 1 17460008860507039172", "18681886 176 18197782308815382953", "1979834 28 18342170094170217449", "20739085 24 18341891900448515150", "22149856 69 18200891651444539571", "23559900 14 18409444826467042753", "23569914 2 9416915715157620019", "239999 70 18260830388642975899", "25222932 49 16916212416784589871", "404807 78 18053667164312250715", "4073 2 18041004003100732523", "4144715 1 18334864901215376041", "4340502 62 17917709140615472090", "439807 62 18272648005219539735", "5104073 3 18130516249850899099", "513532 50 18130238111261924174", "57527293 21 17760665663789083522", "57527306 92 15769771407878871496", "57527573 199 12253620143435584022", "59755656 215 18334019401646666908", "70251023 43 18264490576999943282", "9999458 23 17632291336788131712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63009, 10, -2 }, { 1344, 10, -2 }, { 398, 10, -2 }, { 149, 10, -2 }, { 3314, 10, -2 }, { 111, 10, -2 }, { -21, 10, -2 }, { -564, 10, -2 }, { -154, 10, -2 }, { -401, 10, -2 }, { 111, 10, -2 }, { -118, 10, -2 }, { 9, 10, -2 }, { 36, 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 { 1406904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3313, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "11 -0.14", "13 0.14", "14 0.27", "15 -0.14", "16 0.06", "17 0.45", "18 0.08", "2 -0.56", "20 0.27", "21 -0.15", "22 0.08", "23 0.28", "24 -0.15", "25 0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.53", "49 0.15", "5 -0.81", "52 0.15", "58 0.45", "59 0.15", "6 0.14", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.28", "8 0.34", "9 0.27" } }, { 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 { 64, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "5 1 6 8 11 18 rings", "6 11 15 18 21 22 24 rings", "6 27 28 29 30 31 32 rings", "6 5 6 7 9 10 14 rings", "6 6 7 8 12 16 17 rings", "6 6 7 9 11 13 15 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }